lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1
InChIKey: BSQMFLJOWJNZKQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.53, ALogP 5.25, HBA 4, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: IPWCPKKGJOQJAU-UIJXAYEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 728.05, ALogP 7.28, HBA 6, HBD 3, PSA 125.04, QED 0.21
Compound (SMILES): Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
InChIKey: WREGKURFCTUGRC-POYBYMJQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 211.22, ALogP -0.5, HBA 6, HBD 2, PSA 90.37, QED 0.69
Compound (SMILES): Cc1ccccc1C1(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)CCCC1
InChIKey: WFXHONYRWPMNEO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.59, ALogP 6.88, HBA 1, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: OXATVBWBMADIMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 342.44, ALogP 1.63, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1
InChIKey: AJFTZWGGHJXZOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: RMFHRRZPSVILFQ-VJSOZDCOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: In vitro binding affinity towards motilin receptor was determined in rabbit small intestinal smooth muscle tissue homogenate
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 739.99, ALogP 5.56, HBA 12, HBD 1, PSA 131.45, QED 0.3
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: FLPOEYDFXJEWCT-KZJRKJAHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: In vitro binding affinity towards motilin receptor was determined in rabbit small intestinal smooth muscle tissue homogenate
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 725.96, ALogP 5.17, HBA 12, HBD 1, PSA 131.45, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: OMNWLCKJJCHDRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 386.5, ALogP 2.02, HBA 5, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: WWAPNQKWAZMCKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 356.47, ALogP 2.02, HBA 4, HBD 0, PSA 47.1, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc(-c2cccs2)nc1N(C)N1C(=O)C=C(C)C1=O
InChIKey: YZVLYVMNCAIILW-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.41, ALogP 2.05, HBA 8, HBD 0, PSA 92.7, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1N(C(C)=O)N1C(=O)C=C(C)C1=O
InChIKey: OJFPRMRFUYBTBW-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.39, ALogP 1.9, HBA 7, HBD 0, PSA 109.77, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc(S(=O)(=O)c2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: JTVFTRLIHCNRNM-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.42, ALogP 1.13, HBA 9, HBD 1, PSA 135.63, QED 0.42
Compound (SMILES): CCn1nnnc1-c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: QJKNUMHHRFDALQ-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 465.58, ALogP 3.97, HBA 6, HBD 2, PSA 87.97, QED 0.47
Compound (SMILES): CC(C)n1nnnc1-c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: KARFHGPGSOIIMP-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 479.6, ALogP 4.53, HBA 6, HBD 2, PSA 87.97, QED 0.44
Compound (SMILES): CC(=O)N(Cc1ccccc1Cl)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1
InChIKey: RVPQJRAPQSRRCJ-RUZDIDTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 556.07, ALogP 5.16, HBA 5, HBD 2, PSA 92.25, QED 0.24
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1)C(C)=O
InChIKey: PMULXNMITWTMFV-AREMUKBSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 551.65, ALogP 4.52, HBA 6, HBD 2, PSA 101.48, QED 0.24
Compound (SMILES): O=C(NCCCN1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-n2ccnc2)c1
InChIKey: OHIYEDUJYUSSGN-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.55, ALogP 4.48, HBA 4, HBD 2, PSA 62.19, QED 0.51
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PLFGDPIDZNWPHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.89, ALogP 2.28, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2C[C@@H]1[C@@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-DJSMDIAISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 5
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3OC)O2)c(=O)[nH]c1=O
InChIKey: OWYVJGNGCURSMB-YXJHDRRASA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.44, ALogP 0.11, HBA 7, HBD 3, PSA 122.65, QED 0.6
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2CN)n1
InChIKey: BPZCCWRPDHSWCL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 511.61, ALogP 4.36, HBA 6, HBD 3, PSA 133.1, QED 0.31
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: AXKPFOAXAHJUAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 257.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 375.49, ALogP 2.59, HBA 4, HBD 1, PSA 66.64, QED 0.74
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WOJGMQOQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding with histamine H1 receptor in guinea pig cerebellum membranes after 30 min
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Cc1cccc(C)c1NC1=NCCCS1
InChIKey: BPICBUSOMSTKRF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.34, ALogP 3.21, HBA 3, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(C)C
InChIKey: WUUHIJKNNRVBCV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.61, ALogP 6.37, HBA 4, HBD 2, PSA 68.18, QED 0.33
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC
InChIKey: NQZTZGNLFLQHKG-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 434.58, ALogP 5.81, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(Br)cc2)CCCC1
InChIKey: XUKUHTGQSQWJAP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.46, ALogP 7.33, HBA 1, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)NC1CCc2ccccc2C1Cc1cccnc1
InChIKey: ZKNCAYYYRHDGGY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.63, ALogP 4.23, HBA 6, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1N(C)N1C(=O)C=C(C)C1=O
InChIKey: UAPVOVDIEFMQMQ-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.38, ALogP 1.99, HBA 7, HBD 0, PSA 92.7, QED 0.59
Compound (SMILES): O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)NC1CCc2cc(F)ccc2C1Cc1cccnc1
InChIKey: YMGUIYGNPNHCSA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 513.62, ALogP 4.37, HBA 6, HBD 2, PSA 83.28, QED 0.4
Compound (SMILES): CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: DMEMDJCFIUUGIZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 453.55, ALogP 1.61, HBA 8, HBD 2, PSA 108.38, QED 0.56
Compound (SMILES): CCCOc1ccc(NC(=O)c2cccs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: QESAZZJJPJGKDO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.5, ALogP 3.73, HBA 7, HBD 2, PSA 101.9, QED 0.49
Compound (SMILES): O=C(NCCCN1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-c2cnco2)c1
InChIKey: JAMKOULMVDGACB-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.53, ALogP 4.95, HBA 4, HBD 2, PSA 70.4, QED 0.49
Compound (SMILES): CCCOc1ccc(NC(=O)c2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: QPQPXIKPYOKODI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.46, ALogP 3.81, HBA 6, HBD 2, PSA 101.9, QED 0.48
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc2c(c1)OCCO2)C(C)=O
InChIKey: MMEILICZTYWRDK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 527.62, ALogP 4.27, HBA 5, HBD 2, PSA 92.89, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C=O)nc2-c2ccc(Cl)cc2)cc1
InChIKey: PNEJWVNVMKDFOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.82, ALogP 3.41, HBA 5, HBD 0, PSA 69.03, QED 0.67
Compound (SMILES): CNc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: JIHKSUATWOQISW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.41, ALogP 4, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FEQFZJTZQQDSKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CCCCCNC(=O)Nc1c(NS(C)(=O)=O)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: ARIBSXNMHLBQAA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 513.66, ALogP 5.01, HBA 6, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
InChIKey: ALARQZQTBTVLJV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 246.27, ALogP 1.04, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(CCCCCCN2CCCC2)c2ccc(O)cc12
InChIKey: SACIXOLGIWUXTG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.54, ALogP 5.68, HBA 4, HBD 2, PSA 48.63, QED 0.48
Compound (SMILES): CCCCCNC(=O)Nc1ccccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: XBZWKYMYNJFNQK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 420.56, ALogP 5.64, HBA 4, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(=N)N(C)C)n1
InChIKey: HESYTYCEOYCFRH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 552.66, ALogP 4.79, HBA 6, HBD 3, PSA 134.17, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(=N)N)n1
InChIKey: GUWFAJQPFPUOJL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 524.61, ALogP 4.18, HBA 6, HBD 4, PSA 156.95, QED 0.19
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
InChIKey: JICOGKJOQXTAIP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 456.59, ALogP 5.94, HBA 5, HBD 2, PSA 57.86, QED 0.36
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C(F)(F)F)(C(F)(F)F)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: RWQSEYWEKMCFMJ-LOCCHRAXSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 615.5, ALogP 3.37, HBA 6, HBD 3, PSA 113.42, QED 0.38
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4CCc4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: KOXJCZYEPDEJJU-YTFSRNRJSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 475.55, ALogP 1.79, HBA 6, HBD 3, PSA 113.42, QED 0.52
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc2c1CCc1ccccc1-2
InChIKey: YUJOAPXZBKASNM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.6, ALogP 5.74, HBA 4, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O
InChIKey: LHNJVLCNUNPYQF-ZMSDIMECSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.3, ALogP 1.41, HBA 6, HBD 3, PSA 113.42, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: FDDSQKZQCHXOJV-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 411.52, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CCC[C@H](Cc3ccc(F)cc3)C2)c1
InChIKey: FDDSQKZQCHXOJV-HXUWFJFHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 411.52, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CCCOc1ccc(NC(=O)OC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: BCSVRKXVYOXOHF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.4, ALogP 2.6, HBA 7, HBD 2, PSA 111.13, QED 0.71
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2C[C@H]3Cc4ccc(F)cc4C[C@H]3C2)c1
InChIKey: UEZCEACAQLYPRG-RTWAWAEBSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 409.51, ALogP 3.89, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: GIPQGBRJIMGNJG-FLBADVGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 646.81, ALogP 3.81, HBA 8, HBD 3, PSA 168.18, QED 0.26
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to induce 50% of maximal effect in guinea pig ileum expressing Opioid receptor mu 1
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(O)c1ccc2oc(Cn3ccnc3)cc2c1
InChIKey: JQWHDKUIGHPUHR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 242.23, ALogP 2.38, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)NC(=O)NC1CCCCC1
InChIKey: GLZODVRRNKSQGS-FLBADVGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 601.83, ALogP 4.06, HBA 6, HBD 5, PSA 132.03, QED 0.27
Compound (SMILES): C=C(C)O[C@H]1[C@@H](OC(C)=O)[C@H]2[C@@](C)(CC[C@H]3C4CC(=C)[C@H]5O[C@@]5(C(=O)OC)[C@]4(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]32C)[C@@H]2C=CC(=O)OC[C@]12[C@@H](C)OC(C)=O
InChIKey: VBCYJMDXVYKTHI-SMYFPHPLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 transfected CHO cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 770.87, ALogP 4.33, HBA 14, HBD 0, PSA 179.56, QED 0.11
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: JHSDRNYPBAGTMU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was tested for inhibition of human (WI-L2) thymidylate synthase
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 993.94, ALogP -1, HBA 16, HBD 13, PSA 444.57, QED 0.04
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: GXDALQBWZGODGZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.58, ALogP 5.35, HBA 5, HBD 1, PSA 42.32, QED 0.39
Compound (SMILES): CCCCCNC(=O)Nc1c(NS(=O)(=O)C(F)(F)F)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: OKIVIQCORMCPET-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.63, ALogP 5.9, HBA 6, HBD 3, PSA 114.35, QED 0.22
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NCQGMLSCJCEBNE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 390.92, ALogP 2.67, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: NQXYZAIBCVSURW-KZEOBUNESA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 520.34, ALogP 1.59, HBA 8, HBD 3, PSA 131.88, QED 0.48
Compound (SMILES): COc1cc(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: AVNMYMWVNAHMGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 415.37, ALogP 3.35, HBA 5, HBD 1, PSA 87.21, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(CC#N)nc2-c2ccc(Cl)cc2)cc1
InChIKey: DWOIGCYRUCWFPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 371.85, ALogP 3.66, HBA 5, HBD 0, PSA 75.75, QED 0.7
Compound (SMILES): CS(=O)(=O)Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: WDTNCQLTFLMBIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.93, ALogP 3.14, HBA 6, HBD 0, PSA 86.1, QED 0.63
Compound (SMILES): O=C(O)c1ccc2oc(Cn3ccnc3)c(Br)c2c1
InChIKey: PPXPPCULPGSDRL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.13, ALogP 3.14, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)NC(=O)NCc1ccccc1
InChIKey: ZFMXFSQOALLRBJ-WTGSTYHVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 609.81, ALogP 3.93, HBA 6, HBD 5, PSA 132.03, QED 0.26
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1cccc2cccnc12
InChIKey: ABEPSBWODXCWNX-VATRQPNGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 652.86, ALogP 4.45, HBA 7, HBD 3, PSA 137.93, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(Cl)cc2)cc1
InChIKey: ZINNGAUEQDMHNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): [Br-].[Br-].c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2
InChIKey: KPNMQIKQVCWNTP-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Inhibition of hSK1 calcium activated potassium channel (SKCa channel)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.64, ALogP 6.2, HBA 2, HBD 2, PSA 31.82, QED 0.25
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: QWKRZQLPMYYXQN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.46, ALogP 3.7, HBA 5, HBD 0, PSA 75.02, QED 0.59
Compound (SMILES): CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: PXKGITXVULXPQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.46, ALogP 4.68, HBA 5, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): O=C(CN1CCC(NC(=O)Oc2ccccc2)CC1)NC1CCc2cc(F)ccc2C1Cc1cccnc1
InChIKey: FLEICQAZZSMKIO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 516.62, ALogP 4.23, HBA 5, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccccc3c2)n1
InChIKey: AJXWWGYMFIDTSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 482.57, ALogP 4.9, HBA 5, HBD 2, PSA 107.08, QED 0.37
Compound (SMILES): NCCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)co1
InChIKey: RDXLQXHFWJJCPJ-DTXPUJKBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 719.86, ALogP 2.49, HBA 8, HBD 7, PSA 232.85, QED 0.05
Compound (SMILES): NCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)co1
InChIKey: KZCXPKAOJWFJAB-AWCRTANDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 705.84, ALogP 2.1, HBA 8, HBD 7, PSA 232.85, QED 0.06
Compound (SMILES): NCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)co1
InChIKey: GONGKTRLLOJHMI-FKBYEOEOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 615.71, ALogP 0.26, HBA 8, HBD 7, PSA 246.84, QED 0.08
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2CO)n1
InChIKey: PJTLROBYZIDHQF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 512.59, ALogP 4.39, HBA 6, HBD 3, PSA 127.31, QED 0.31
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3C(F)(F)F)O2)c(=O)[nH]c1=O
InChIKey: LOHUYNZZKXQBKH-ZMSDIMECSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.41, ALogP 1.13, HBA 6, HBD 3, PSA 113.42, QED 0.62
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3-c3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: LRHPEUHNBULMRW-QZNHQXDQSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.51, ALogP 1.77, HBA 6, HBD 3, PSA 113.42, QED 0.51
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
InChIKey: UCJGJABZCDBEDK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.61, ALogP 6.33, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: RBPMCJHRNUABHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.41, ALogP 1.49, HBA 6, HBD 0, PSA 90.24, QED 0.45
Compound (SMILES): O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1
InChIKey: ANJKECNGKIVNCX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 258.3, ALogP 2.84, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12
InChIKey: BCWNQOJBNHQVGC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 272.33, ALogP 3.15, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(Cl)c(Cn3ccnc3)sc2c1
InChIKey: XLIZQVYTRHURJQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.75, ALogP 3.5, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CSc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
InChIKey: CUQFQENZYDDGME-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 304.4, ALogP 3.57, HBA 5, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
InChIKey: MMLBTGWLFUJNGP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 269.3, ALogP 2.43, HBA 4, HBD 1, PSA 60.05, QED 0.79
Compound (SMILES): CSCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: BGJCSBGDLULOSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 392.93, ALogP 4.46, HBA 5, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCNC(=O)c1cc(/C=C/CCc2ccccc2)ccc1-c1ccc(Cl)cc1
InChIKey: MUHGPSGAIHTOED-YRNVUSSQSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: In vitro immunosuppression in stimulated T cells expressing Voltage-gated potassium channel subunit Kv1.3; Range is 1-10
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.93, ALogP 6.4, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: SXKLHMSNRLIXOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 444.46, ALogP 3.37, HBA 6, HBD 0, PSA 86.1, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)NCC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1
InChIKey: XGMGJFOBJHKLFV-QURRLEKOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 687.84, ALogP -0.85, HBA 9, HBD 8, PSA 230.08, QED 0.13
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1
InChIKey: QIZJJPPKMBIHOW-GSLIJJQTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 574.7, ALogP 0.95, HBA 7, HBD 4, PSA 168.13, QED 0.32
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1
InChIKey: NTBVARLSFWGEMB-FLBADVGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 601.81, ALogP 3.91, HBA 6, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): O=C(CN1CCC(NC(=O)c2ccccc2)CC1)NC1CCc2cc(F)ccc2C1Cc1cccnc1
InChIKey: KXSJYPCJIVTKGL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 500.62, ALogP 3.87, HBA 4, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): CNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIKey: XLZNFXCHMYAZQQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human FTO assessed as reduction in enzyme-mediated demethylation of m6A-ssDNA incubated for 2 hrs by PAGE analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 299.29, ALogP 1.56, HBA 5, HBD 1, PSA 92.55, QED 0.53
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(CCO)CCO)cc2)CCCC1
InChIKey: YGFPCFVUUSLJRZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.68, ALogP 5.36, HBA 4, HBD 4, PSA 84.83, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C2c2ccccc2)CC1
InChIKey: FKOSGXMANSILLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 427.55, ALogP 4.06, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2S(C)(=O)=O)c1
InChIKey: RQTVTFDPAFWWBX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 498.65, ALogP 5.04, HBA 6, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): COc1ccc(CC(=O)NC(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1
InChIKey: GKZHSLWHRYPKDP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 499.61, ALogP 4.5, HBA 4, HBD 2, PSA 83.66, QED 0.32
Compound (SMILES): O=C(O)c1ccc2sc(Cn3ccnc3)c(Br)c2c1
InChIKey: UQQJMHQQGOQHLX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.2, ALogP 3.61, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MJIHGBRCJJDHSL-UJNSZXMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 651.87, ALogP 5.06, HBA 6, HBD 3, PSA 125.04, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(CSc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: PNCYQEPCKYNHPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.45, ALogP 6.54, HBA 5, HBD 0, PSA 51.96, QED 0.29
Compound (SMILES): COCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: JPKSITUEDGBTFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 376.87, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: OASVGLRSLZXZIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.43, ALogP 4.03, HBA 5, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): CNc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: BEBUXPXGISJGLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 395.41, ALogP 4, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COCc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: RTMLEMVGTJEJFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 410.42, ALogP 4.11, HBA 5, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): CCCOc1ccccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIKey: PQTJTRTXCNZDFT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.29, ALogP 2.1, HBA 4, HBD 2, PSA 83.66, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(C(C)(C)C)nc1NN1C(=O)C=C(C)C1=O
InChIKey: MMSKFTCJMPJSON-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.36, ALogP 1.59, HBA 7, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(N(C)C)c2)CCCC1
InChIKey: SRDBSCZOVOCRQA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.63, ALogP 6.63, HBA 2, HBD 2, PSA 44.37, QED 0.53
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1
InChIKey: YDSDEBIZUNNPOB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 394.51, ALogP 3.68, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(=O)O)n1
InChIKey: WQMSBANVKKNMEF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 526.57, ALogP 4.6, HBA 6, HBD 3, PSA 144.38, QED 0.29
Compound (SMILES): CCC1(c2ccccc2)C(=O)NCNC1=O
InChIKey: DQMZLTXERSFNPB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 218.26, ALogP 0.54, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3c(C)cccc3C)O2)c(=O)[nH]c1=O
InChIKey: QVQBQRRPEUBEQX-YQVWRLOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.46, ALogP 0.72, HBA 6, HBD 3, PSA 113.42, QED 0.66