lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: DYICXMIGWKPYRK-XLSWHLDHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 532.68, ALogP 3.94, HBA 6, HBD 3, PSA 126.07, QED 0.39
Compound (SMILES): COC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: HTKFJJITPRZSPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was tested for the competitive inhibition of phosphorylation of Eel acetylcholinesterase (AChE)
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 170.19, ALogP -0.28, HBA 4, HBD 1, PSA 50.63, QED 0.29
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: NNXLIBQGVVEZHL-KRWDZBQOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.44, ALogP 2.15, HBA 5, HBD 2, PSA 92.7, QED 0.74
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C)cc1C
InChIKey: YYJLWRUZBWCURP-SFHVURJKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.41, ALogP 3.12, HBA 5, HBD 1, PSA 98.54, QED 0.46
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: OOQSHFDHXRFBML-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 391.43, ALogP 3.18, HBA 4, HBD 1, PSA 92.55, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1)c1cccc2ccccc12
InChIKey: VLAZHAYFJDZIQM-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.5, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)OC
InChIKey: NRBKZOKUPJQKRF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.51, ALogP 4.76, HBA 3, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCO
InChIKey: XFKOWTJQIZCEEL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 313.53, ALogP 4.97, HBA 2, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccn1
InChIKey: KWQAKVQLJFWXIX-HNNXBMFYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 314.34, ALogP 1.69, HBA 5, HBD 2, PSA 88.52, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: IHLXLTYMJGWSTD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 280.33, ALogP 1.83, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): O=C(O)CCCCC1CCSS1
InChIKey: AGBQKNBQESQNJD-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cc(F)c(F)c(F)c3)n2)cc1
InChIKey: CICBQAJZSVDNQP-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 609.63, ALogP 4.81, HBA 8, HBD 3, PSA 130.24, QED 0.14
Compound (SMILES): CSc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: PHRCAOKGQTVTFO-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 601.75, ALogP 5.11, HBA 9, HBD 3, PSA 130.24, QED 0.12
Compound (SMILES): CN1CCC(C(=O)N(CCc2ccc3c(c2)OCO3)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)CC1
InChIKey: WHPHUMUDKVGQBX-KYJUHHDHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for the inhibitory activity against human liver cathepsin D
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 622.16, ALogP 3.95, HBA 7, HBD 2, PSA 100.57, QED 0.3
Compound (SMILES): COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCN(C)CC2)cc1
InChIKey: YAFCWMRGCHJDGO-BCRBLDSWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for the inhibitory activity against human liver cathepsin D
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 709.88, ALogP 5.41, HBA 8, HBD 2, PSA 109.8, QED 0.15
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCc2ccc3c(c2)OCO3)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)CC1
InChIKey: JZFCZNJOQYIEAF-CONSDPRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for the inhibitory activity against human liver cathepsin D
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 650.17, ALogP 3.87, HBA 7, HBD 2, PSA 117.64, QED 0.29
Compound (SMILES): C[C@H](NCCc1cc(Cl)c(N(C)CC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: OJEJPISOZCCDJR-YUNKPMOVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 427.33, ALogP 3.47, HBA 5, HBD 4, PSA 93.03, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OCCCc2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: FSOUCNYWDDFYIO-XJRBSVQTSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of G6PT1 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.94, ALogP 2.96, HBA 7, HBD 4, PSA 133.52, QED 0.24
Compound (SMILES): O=c1cc(-c2nn[nH]n2)oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc12
InChIKey: VJOIDJREUDLKFV-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity towards Cysteinyl leukotriene D4 receptor (cysLT1) was measured by the displacement of [3H]LTD4 radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.48, ALogP 4.68, HBA 8, HBD 1, PSA 116.02, QED 0.35
Compound (SMILES): CO/N=C(\COCc1cc(Br)cc(Br)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: LABWVNPAFKLFSL-OZMGXUMRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 699.31, ALogP 8.19, HBA 5, HBD 1, PSA 54.29, QED 0.16
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)C1(C(=O)NO)CCCC1
InChIKey: ITLCYVVIJXYTPH-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.52, ALogP 2.19, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: SYFQQOOSOMYQIV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 525.57, ALogP 2.14, HBA 11, HBD 2, PSA 147.29, QED 0.3
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: UOUIQOBHGHJVGY-ZZRLMUSTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 810.95, ALogP 2.71, HBA 10, HBD 4, PSA 209.1, QED 0.16
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)C(=O)c1cccc2ccccc12
InChIKey: SSKVGHVPLCLPQX-WOXODRQUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.18)
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 903.05, ALogP 3.93, HBA 11, HBD 4, PSA 226.17, QED 0.09
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): CCCCc1ccc(CCc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc1
InChIKey: KYAWBGDNKNBOJF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.06, ALogP 6.77, HBA 5, HBD 0, PSA 43.07, QED 0.3
Compound (SMILES): Cc1nnc2n1-c1sc(/C=C\c3ccc4c(c3)CCC4)cc1C(c1ccccc1Cl)=NC2
InChIKey: ZZUPIOGHILLCRA-BENRWUELSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457, ALogP 6.3, HBA 5, HBD 0, PSA 43.07, QED 0.36
Compound (SMILES): Cc1nnc2n1-c1sc(/C=C\c3ccc(C4CCCCC4)cc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: NBDPPYKNFCLWMQ-SSZFMOIBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 499.08, ALogP 7.86, HBA 5, HBD 0, PSA 43.07, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIKey: IWVRVEIKCBFZNF-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 = 15305.6 nM (pChEMBL 4.820000171661377)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): O=C(O)Cc1c[nH]cn1
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 126.11, ALogP 0.04, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): COC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2n(c1=O)C(C(=O)NCc1ccc(N)nc1C)C=CC2
InChIKey: CVEXMROMDNDMQU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 579.47, ALogP 2.34, HBA 11, HBD 2, PSA 143.24, QED 0.24
Compound (SMILES): Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2
InChIKey: UMSGKTJDUHERQW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.7, ALogP 4.4, HBA 5, HBD 0, PSA 43.07, QED 0.61
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)C2C=CCn3c(=O)n(C(CSC4CCCCC4)C(=O)O)c(=O)n32)CC1
InChIKey: OBASJEFNGNHDOI-WREXNOFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 493.63, ALogP 1.25, HBA 9, HBD 3, PSA 141.35, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(C)=O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: FLHLMYZCAXTESZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 2.33, HBA 10, HBD 2, PSA 145.9, QED 0.31
Compound (SMILES): C=CC[C@@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: MVNUXJNXEWKALY-NPPFBWRTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 403.52, ALogP 2.21, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: LFRIKIYAMSRRPD-KSMMKXTCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 369.51, ALogP 2.01, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: YFRJNXOLSKBGTP-QEMZJVQQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 499.7, ALogP 4.55, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): CO/N=C(\CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: TUUDVKRGCJZJKQ-VSMKPTLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 690.51, ALogP 7.92, HBA 5, HBD 2, PSA 74.16, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FHZPGIUBXYVUOY-XDGMXVDYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 802.89, ALogP -2, HBA 11, HBD 10, PSA 295.61, QED 0.06
Compound (SMILES): COC(=O)C(CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)C(C(=O)NCc1ccc(N)nc1C)C=CC2
InChIKey: AEORJTJLPDCQHK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 540.6, ALogP 1.04, HBA 12, HBD 2, PSA 152.47, QED 0.23
Compound (SMILES): CO/N=C(\COCc1ccc(C)cc1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZUWHTWOEZIXKOZ-VBMGMRCRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 555.55, ALogP 6.98, HBA 5, HBD 1, PSA 54.29, QED 0.2
Compound (SMILES): COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: ACVGNKYJVGNLIL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): CCOC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)c1ccccc1
InChIKey: LMPGZRBXGQHUBL-HNNXBMFYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 565.15, ALogP 3.51, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)cn4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: PAVNNTWFJALROS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.53, ALogP 1.83, HBA 10, HBD 2, PSA 141.72, QED 0.37
Compound (SMILES): CO/N=C(\CN(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QAIJDUKQZAHNMO-LYQDPQKGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 719.55, ALogP 8.65, HBA 5, HBD 2, PSA 77.4, QED 0.13
Compound (SMILES): CO/N=C(\COC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VWIZWUYPLTWPCC-VSMKPTLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 706.51, ALogP 8.74, HBA 6, HBD 2, PSA 83.39, QED 0.13
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(F)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IEOGBBPBNFYCBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3227 nM (pChEMBL 5.489999771118164)
Descriptors: MW 467.51, ALogP 2.43, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(N)CC2
InChIKey: NUNCOHUMTCDISK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 = 212.03 nM (pChEMBL 6.670000076293945)
Descriptors: MW 373.47, ALogP 3.41, HBA 6, HBD 1, PSA 70.78, QED 0.83
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)CC2CCCC2)c(N)c1=O
InChIKey: IXWHJTMAJYJQMO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 447.56, ALogP 1.3, HBA 8, HBD 3, PSA 150.17, QED 0.58
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)c2ccccc2)c(N)c1=O
InChIKey: BUIUXNUKSBOYIU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 441.51, ALogP 1.17, HBA 8, HBD 3, PSA 150.17, QED 0.52
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: RKKYADBLVYWPJP-DJJJIMSYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 344.41, ALogP 2.14, HBA 5, HBD 5, PSA 101.82, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)c(OC)c4)no3)[nH]c2n(CCC)c1=O
InChIKey: ZZTSKRQQHMMZPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.52, ALogP 2.4, HBA 11, HBD 2, PSA 155.5, QED 0.31
Compound (SMILES): N=C(Nc1ccc(CCNC(=O)CCCCC2CCSS2)cc1)c1cccs1
InChIKey: CRTPLFSXMWNELU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition concentration was evaluated on the effect of conversion by Nitric Oxide synthase of [3H]L-arginine into [3H]L-citrulline
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 433.67, ALogP 5.56, HBA 5, HBD 3, PSA 64.98, QED 0.2
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)no3)[nH]c2n(CCC)c1=O
InChIKey: ZPOGAROKPIBRMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.48, ALogP 2.11, HBA 11, HBD 2, PSA 155.5, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(Cl)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: AZMPUBACSWPBFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 483.96, ALogP 2.94, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)cc1Cl)[C@H](O)c1ccc(O)cc1
InChIKey: ORWFEISRNOYJLP-BUXKBTBVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.86, ALogP 2.8, HBA 5, HBD 5, PSA 101.82, QED 0.46
Compound (SMILES): C[C@H](NCCc1ccc(N(CC(=O)O)Cc2ccccc2)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: COCADCWEWYXGFA-SIBVEZHUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.54, ALogP 3.74, HBA 5, HBD 4, PSA 93.03, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: LBISNLXVTXJPAJ-YJBOKZPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.49, ALogP 0.7, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1ccc(N(C)C)c2ccccc12)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XNVWNVRFENUWFF-QZQBIAJISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 661.67, ALogP 7.44, HBA 6, HBD 1, PSA 68.61, QED 0.13
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CFWZGBNPCMHIRF-YHJUQXRGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 741.89, ALogP 2.9, HBA 9, HBD 4, PSA 188.79, QED 0.15
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: CFWZGBNPCMHIRF-PMXGJBDTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 741.89, ALogP 2.9, HBA 9, HBD 4, PSA 188.79, QED 0.15
Compound (SMILES): C[C@H](NCCc1ccc(N(C)CC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: IKLPSWXVJZEIMF-RBZFPXEDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 392.88, ALogP 2.82, HBA 5, HBD 4, PSA 93.03, QED 0.52
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)c2cccs2)c(N)c1=O
InChIKey: PKBJUALJQNSPHR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 447.54, ALogP 1.24, HBA 9, HBD 3, PSA 150.17, QED 0.51
Compound (SMILES): N=C(Nc1ccc(CCNC(=O)CC2CCSS2)cc1)c1cccs1
InChIKey: OOMUWWRVWHQKMO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition concentration was evaluated on the effect of conversion by Nitric Oxide synthase of [3H]L-arginine into [3H]L-citrulline
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 391.59, ALogP 4.39, HBA 5, HBD 3, PSA 64.98, QED 0.37
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: WTVXOKSBXDTJEM-INIZCTEOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 297.35, ALogP 2.59, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIKey: GYEKVSOESPZWDI-HNNXBMFYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.33, ALogP 2.72, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: BBGVYTQLRUAOLT-KRWDZBQOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 311.38, ALogP 2.98, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccccc1
InChIKey: MFMXOWCZHPKZGQ-INIZCTEOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 328.37, ALogP 2.69, HBA 4, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)c1ccccc1
InChIKey: OJNMULJHNFYKCF-VIFPVBQESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.26, ALogP 1.37, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIKey: SRLROPAFMUDDRC-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.35, ALogP 2.3, HBA 4, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
InChIKey: FOCDZTJNLGVNKR-CHBFEFAOSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 778.86, ALogP 0.59, HBA 11, HBD 5, PSA 246.4, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: INGQMIUTDCSMHJ-URKXFJJFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.10)
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 824.98, ALogP 3.27, HBA 10, HBD 4, PSA 209.1, QED 0.16
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(C)=O
InChIKey: VLPCQYPTNDPWOQ-NLAWYYDQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 636.75, ALogP 1.61, HBA 9, HBD 3, PSA 176.76, QED 0.25
Compound (SMILES): C[C@H](Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NC[C@H](O)c1cccc(Cl)c1.[Na+].[Na+]
InChIKey: FUZBPOHHSBDTJQ-CFOQQKEYSA-L
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 421.83, ALogP 2.23, HBA 6, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): N=C(N)c1ccc(OCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: DBZWVAUGUMRCJB-KBPBESRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.44, ALogP -0.96, HBA 7, HBD 7, PSA 212.13, QED 0.11
Compound (SMILES): C[C@H](NCCc1ccc(N(CC(=O)O)CC(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: WWVWOIXAQTUPFC-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.45, ALogP 1.62, HBA 6, HBD 5, PSA 130.33, QED 0.38
Compound (SMILES): C[C@H](NCCc1ccc(N(C)CC(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: KASWXZAYSNHPMW-XOBRGWDASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.44, ALogP 2.17, HBA 5, HBD 4, PSA 93.03, QED 0.55
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(Cl)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: CVQIXVBGXWASLM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4481 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.96, ALogP 2.94, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BVABUBJIQWDRNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 537.58, ALogP 2.3, HBA 11, HBD 2, PSA 155.13, QED 0.28
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12)C(=O)Nc1ccccc1
InChIKey: UMZYUNIVMXENNH-SIBVEZHUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 510.55, ALogP 4.23, HBA 5, HBD 3, PSA 130.44, QED 0.23
Compound (SMILES): Nc1nc(N)c2cc(NCc3cccc4ccccc34)cnc2n1
InChIKey: LBPDIYOTQUYXDA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Cl)cc3)C(=O)N3CCOCC3)c(=O)n21
InChIKey: JLFRQKXXXKJLDM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 600.1, ALogP 1.37, HBA 11, HBD 2, PSA 146.48, QED 0.29
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Br)cc3)C(=O)N3CCOCC3)c(=O)n21
InChIKey: MIQHQLQNRKHWBP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 644.55, ALogP 1.48, HBA 11, HBD 2, PSA 146.48, QED 0.28
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)Cc2ccccc2)c(N)c1=O
InChIKey: PHRWYOPYWKQSEZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 455.54, ALogP 1.31, HBA 8, HBD 3, PSA 150.17, QED 0.49
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NCN(CC1CCC1)S2(=O)=O
InChIKey: WQNVQKKVNMNOEU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 460.56, ALogP 0.93, HBA 8, HBD 3, PSA 139.42, QED 0.58
Compound (SMILES): COC(=O)C(CSC1CCCCC1)n1c(=O)n2n(c1=O)C(C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2
InChIKey: DMPJQEFTLWJARV-IUALRMIASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 507.66, ALogP 1.34, HBA 10, HBD 2, PSA 130.35, QED 0.4
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Br)cc3)C(=O)OC3CCCCC3)c(=O)n21
InChIKey: RXJRFIVHHNTFRH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 657.59, ALogP 3.5, HBA 11, HBD 2, PSA 143.24, QED 0.2
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N1CCC1
InChIKey: UGSJFBAADOVVGL-YSPTWPDASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 760.89, ALogP 1.62, HBA 10, HBD 3, PSA 200.31, QED 0.24
Compound (SMILES): C[C@H](NCCc1cc(Cl)c(NCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: KDJXRWPCYRQOAD-WLRWDXFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.3, ALogP 3.45, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: OWCPKXHXQJSDKG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.54, ALogP 2.3, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(N5CCOCC5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: XXPUGJLTVMJIJI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 550.62, ALogP 1.96, HBA 11, HBD 2, PSA 141.3, QED 0.31
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C)nc(-c2cccs2)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NAUMGBBZLWYADU-LETMKSKHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 665.69, ALogP 7.66, HBA 7, HBD 1, PSA 78.26, QED 0.13
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: HOGCLPARQOFEGN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.54, ALogP 2.43, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c2ccccc12
InChIKey: UJMBIPBSRXHJCA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 346.39, ALogP 2.96, HBA 7, HBD 3, PSA 111.97, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
InChIKey: HZTFNSCZLJLPEO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3ccccn3)cc1C(c1ccccc1Cl)=NC2
InChIKey: NTXIFGGWEOLGTP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.91, ALogP 4.44, HBA 6, HBD 0, PSA 55.96, QED 0.43
Compound (SMILES): Cc1nnc2n1-c1sc(C#C[Si](C)(C)C)cc1C(c1ccccc1Cl)=NC2
InChIKey: ULVQLWDSHNVJNE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.01
Compound (SMILES): Fc1cnccc1-c1c2nc(c(-c3ccncc3F)c3ccc([nH]3)c(-c3ccncc3F)c3ccc([nH]3)c(-c3ccncc3F)c3nc1C=C3)C=C2
InChIKey: GVWCWSJALRIODO-XXDGMDECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 690.66, ALogP 9.46, HBA 6, HBD 2, PSA 108.92, QED 0.18
Compound (SMILES): Fc1ccccc1-c1c2nc(c(-c3ccccc3F)c3ccc([nH]3)c(-c3ccccc3F)c3ccc([nH]3)c(-c3ccccc3F)c3nc1C=C3)C=C2
InChIKey: XUHATPGNPVVDOZ-LWQDQPMZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 686.71, ALogP 11.88, HBA 2, HBD 2, PSA 57.36, QED 0.18
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4F)c4ccc([nH]4)c(-c4cc[n+](C)cc4F)c4ccc([nH]4)c(-c4cc[n+](C)cc4F)c4nc2C=C4)C=C3)c(F)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: QEINEZNSGLIPCN-GVHKZQBISA-K
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 750.8, ALogP 7.18, HBA 2, HBD 2, PSA 72.88, QED 0.15
Compound (SMILES): Fc1ccc(-c2c3nc(c(-c4ccc(F)cc4F)c4ccc([nH]4)c(-c4ccc(F)cc4F)c4ccc([nH]4)c(-c4ccc(F)cc4F)c4nc2C=C4)C=C3)c(F)c1
InChIKey: YCOZEIPPIGVVHJ-LWQDQPMZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was evaluated for inhibitory constant for the electric eel Acetylcholinesterase (AChE)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 758.67, ALogP 12.44, HBA 2, HBD 2, PSA 57.36, QED 0.18
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: ZIBWFVDSZPVPJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 544.41, ALogP 2.89, HBA 9, HBD 2, PSA 128.83, QED 0.33
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NCN(C1CCC1)S2(=O)=O
InChIKey: KRSIBXQGZMDDMM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 446.53, ALogP 0.68, HBA 8, HBD 3, PSA 139.42, QED 0.61
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Cl)c(Cl)c3)C(=O)OC(C)C)c(=O)n21
InChIKey: UOZVEYJBWXHWGW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 607.52, ALogP 3.12, HBA 11, HBD 2, PSA 143.24, QED 0.21
Compound (SMILES): CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: HLRBSTGXOFUEHW-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatum membrane
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): COC(=O)C(CSc1ccccc1)n1c(=O)n2n(c1=O)C(C(=O)NCc1ccc(N)nc1C)C=CC2
InChIKey: PFZIJAVARPSGTC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 510.58, ALogP 1.03, HBA 11, HBD 2, PSA 143.24, QED 0.26
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C)nc(N(C)C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UFOHFERURWEZAP-GGFUHWEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 626.63, ALogP 5.99, HBA 7, HBD 1, PSA 81.5, QED 0.21
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C)nc(N2CCCC2)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FXNGKZKTNZFAQF-LETMKSKHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 652.67, ALogP 6.53, HBA 7, HBD 1, PSA 81.5, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2N)cc1
InChIKey: CSIQCPWSVYQHRQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 455.54, ALogP 1.48, HBA 8, HBD 3, PSA 150.17, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(C)C
InChIKey: TZYVUGCYYQOTQR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.53, ALogP 5.99, HBA 1, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)C(CC)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: JULAWQJIKYMGPR-HPOFYJPCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 716.78, ALogP 2.22, HBA 10, HBD 3, PSA 185.99, QED 0.16
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: MNXXHYPUKXIJKZ-RSVKNQBZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 712.72, ALogP 3.22, HBA 8, HBD 3, PSA 159.69, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(N)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JGLOPAYMLYKSRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.38, ALogP 0.69, HBA 8, HBD 2, PSA 116.52, QED 0.71
Compound (SMILES): CO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1
InChIKey: IBRSSKUPVHTLLN-CTVDDJEBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.38, ALogP 4.19, HBA 4, HBD 0, PSA 50.94, QED 0.26