lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WOJGMQOQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Potency against histamine H1 receptor on guinea pig ileum
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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 intestine microsomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: 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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.58, ALogP 5.81, HBA 4, HBD 2, PSA 68.18, QED 0.37
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), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
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), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.5, ALogP 3.73, HBA 7, HBD 2, PSA 101.9, 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), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 435.46, ALogP 3.81, HBA 6, HBD 2, PSA 101.9, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C=O)nc2-c2ccc(Cl)cc2)cc1
InChIKey: PNEJWVNVMKDFOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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 intestine microsomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 513.66, ALogP 5.01, HBA 6, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(CCCCCCN2CCCC2)c2ccc(O)cc12
InChIKey: SACIXOLGIWUXTG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro inhibitory concentration against [3H]17-beta-estradiol binding to human estrogen receptor 2
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
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 intestine microsomes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
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: In vitro inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
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 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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 intestine microsomes
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 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
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), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.4, ALogP 2.6, HBA 7, HBD 2, PSA 111.13, QED 0.71
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ability to induce 50% of maximal effect in mouse vas deferens expressing Opioid receptor delta 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: GXDALQBWZGODGZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
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 intestine microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 = 11.3 nM (pChEMBL 7.949999809265137)
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 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) 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): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(Cl)cc2)cc1
InChIKey: ZINNGAUEQDMHNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 412.46, ALogP 4.68, HBA 5, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccccc3c2)n1
InChIKey: AJXWWGYMFIDTSF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 482.57, ALogP 4.9, HBA 5, HBD 2, PSA 107.08, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2CO)n1
InChIKey: PJTLROBYZIDHQF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
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 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro inhibitory concentration against [3H]17-beta-estradiol binding to human estrogen receptor 2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.75, ALogP 3.5, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CSCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: BGJCSBGDLULOSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Displacement of [125I]- ChTX from human T cell voltage-gated potassium channel subunit Kv1.3
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.46, ALogP 3.37, HBA 6, HBD 0, PSA 86.1, QED 0.62
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 intestine microsomes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 498.65, ALogP 5.04, HBA 6, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): O=C(O)c1ccc2sc(Cn3ccnc3)c(Br)c2c1
InChIKey: UQQJMHQQGOQHLX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.2, ALogP 3.61, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(CSc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: PNCYQEPCKYNHPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 5 from human
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 270.29, ALogP 2.1, HBA 4, HBD 2, PSA 83.66, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1
InChIKey: YDSDEBIZUNNPOB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 401.46, ALogP 0.72, HBA 6, HBD 3, PSA 113.42, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: CXDGDHUEVUEJGM-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 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 358.44, ALogP 1.59, HBA 5, HBD 0, PSA 56.33, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(=O)O)nc2-c2ccc(Cl)cc2)cc1
InChIKey: HJOOYXVHVCGAJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.82, ALogP 3.29, HBA 5, HBD 1, PSA 89.26, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(CO)nc2-c2ccc(Cl)cc2)cc1
InChIKey: JRNOAFQGPBZGLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.84, ALogP 3.09, HBA 5, HBD 1, PSA 72.19, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: ZZBKFGAUXXMYNA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.91, ALogP 5.26, HBA 4, HBD 0, PSA 51.96, QED 0.46
Compound (SMILES): CN(C)c1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: UKINWXGEQUAQTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 409.43, ALogP 4.03, HBA 5, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): CCCOc1ccc(NC(C)=O)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: UZTKOBHZLUXWPU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.43, ALogP 2.86, HBA 6, HBD 2, PSA 101.9, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(N)(=O)=O)n1
InChIKey: RCRCFZOECZGUFG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 561.65, ALogP 3.55, HBA 7, HBD 3, PSA 167.24, QED 0.29
Compound (SMILES): CCCCCNC(=O)Nc1c(C#N)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: ASHMBQAYDPYBHW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.57, ALogP 5.51, HBA 5, HBD 2, PSA 91.97, QED 0.38
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IEMQJEHAINMHAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 362.86, ALogP 1.89, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: UEVUOKDPCMGICT-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 358.44, ALogP 1.24, HBA 5, HBD 0, PSA 56.33, QED 0.74
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WWVXUNLGZHSZDX-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 359.39, ALogP 1.1, HBA 6, HBD 0, PSA 90.24, QED 0.45
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(N)=O
InChIKey: LKCRTNZJUZYGJR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.58, ALogP 4.74, HBA 5, HBD 3, PSA 111.27, QED 0.34
Compound (SMILES): CSc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: RXTKEXGDJYGJHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.46, ALogP 4.68, HBA 5, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: RSABMOYFBOLDLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 380.39, ALogP 4.27, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: GMAAWWJMEUESCZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.58, ALogP 5.95, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C2=NCCN2)n1
InChIKey: XBHPJHHKIRTIQX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 550.64, ALogP 4.25, HBA 7, HBD 3, PSA 131.47, QED 0.29
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1[N+](=O)[O-]
InChIKey: QRVNPNWDGJMEQU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 465.55, ALogP 5.55, HBA 6, HBD 2, PSA 111.32, QED 0.21
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Cc4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: KZHVBXSDVWXBGY-BHDDXSALSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 461.52, ALogP 1.6, HBA 6, HBD 3, PSA 113.42, QED 0.53
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: ZZONCTBBLSRPDS-HYEGPKIMSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 531.99, ALogP 2.76, HBA 7, HBD 3, PSA 113.42, QED 0.47
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2Cl)c1NC(=O)NCCC(C)C
InChIKey: IIQUGOQXMPHKIF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455, ALogP 6.15, HBA 4, HBD 2, PSA 68.18, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MMASVQLEESNGCJ-CNXFAXGCSA-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 942.11, ALogP -0.31, HBA 9, HBD 13, PSA 379.29, QED 0.02
Compound (SMILES): Cc1cc(C)n(CC(=O)n2nc(C)cc2C)n1
InChIKey: WGMHYIBILLAZIT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.29, ALogP 1.65, HBA 5, HBD 0, PSA 52.71, QED 0.79
Compound (SMILES): CNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: NDYWHACDLHAKHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.34, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 = 2526 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.32, ALogP 0.8, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: AYZRGGQVSAUKFY-HTYZYYQBSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.36, ALogP -0.56, HBA 6, HBD 2, PSA 147.73, QED 0.53
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2CO)c1NC(=O)NCCC(C)C
InChIKey: CWFFAKZHJQCEGB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.58, ALogP 4.99, HBA 5, HBD 3, PSA 88.41, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)CC1O
InChIKey: OFEZSBMBBKLLBJ-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1S(C)(=O)=O
InChIKey: GBCIONOYAJVPHI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 498.65, ALogP 5.04, HBA 6, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(C)c4Oc4c(C)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: LZKPGBMXNVQLGZ-PJGVWAEBSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 509.53, ALogP 2.37, HBA 7, HBD 3, PSA 122.65, QED 0.49
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: HVMNSDGRMOWMFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 1.72, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: DLTBCSWNYGSURL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.86, ALogP 2.24, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): CNc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: SFBSYUXHSUTLDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.35, ALogP 4.07, HBA 4, HBD 2, PSA 57.26, QED 0.76
Compound (SMILES): O=C([O-])CNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+].[Na+]
InChIKey: XLQPBPTUVIHQBM-MXMURPNGSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 433.4, ALogP -0.84, HBA 7, HBD 3, PSA 171.04, QED 0.38
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: JQANFDBJZOIYMB-QJCLFNHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: NOWZWSKKEBODGT-PEAOEFARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 925.19, ALogP 0.83, HBA 12, HBD 10, PSA 292.62, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
InChIKey: PMUXTGHSDSKBOU-XVDCOPAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 711.82, ALogP -0.78, HBA 9, HBD 9, PSA 272.14, QED 0.09
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1CS(=O)(=O)CCn1cnc(-c2ccccc2)c1C
InChIKey: YIBNOLRFMPRUIZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.65, ALogP 5.09, HBA 5, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1SC
InChIKey: LUHUSNWDFNOBFO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.65, ALogP 6.36, HBA 5, HBD 2, PSA 68.18, QED 0.24
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(Br)ccc3c2)n1
InChIKey: SMUYVXWNQRKMLM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 561.46, ALogP 5.66, HBA 5, HBD 2, PSA 107.08, QED 0.29
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2NS(C)(=O)=O)c1
InChIKey: AGYVFNSALNXVCC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 513.66, ALogP 5.01, HBA 6, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SWCCQPRTNNEVAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.41, ALogP 2.6, HBA 4, HBD 0, PSA 47.1, QED 0.74
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2[N+](=O)[O-])c1
InChIKey: XSNYMICPEDEFKS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.55, ALogP 5.55, HBA 6, HBD 2, PSA 111.32, QED 0.21
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1
InChIKey: GAONWOIGVWFSKH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.56, ALogP 5.64, HBA 4, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)Nc1ccc(O)cc1.[Na+]
InChIKey: MCJOFYQAVRNIBJ-KDNQESMTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.46, ALogP 1.3, HBA 7, HBD 3, PSA 153.97, QED 0.34
Compound (SMILES): NNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: JBTGWPKCCXHMKJ-HTYZYYQBSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.38, ALogP -1.05, HBA 7, HBD 3, PSA 159.76, QED 0.19
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(Cl)c4Oc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: OOMJWTYBJMNACZ-HOBQYKGVSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 550.37, ALogP 3.06, HBA 7, HBD 3, PSA 122.65, QED 0.45
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ACGLKDBLGXFWDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.39, ALogP 2.21, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CCCCCNC(=O)Nc1c(O)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: SQCKDWZAWDDFCX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 436.56, ALogP 5.34, HBA 5, HBD 3, PSA 88.41, QED 0.28
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(C)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: UQMKZWIHMVSMKL-YZLYHCBJSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 495.51, ALogP 2.06, HBA 7, HBD 3, PSA 122.65, QED 0.5
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2C)c1
InChIKey: PDYURNPQMRFRDC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 434.58, ALogP 5.95, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(=O)O
InChIKey: HEFXXHNAGNQXSL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 5.34, HBA 5, HBD 3, PSA 105.48, QED 0.31
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(OC)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: AYDFTQWWBHUDKF-YZLYHCBJSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 511.51, ALogP 1.76, HBA 8, HBD 3, PSA 131.88, QED 0.46
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: KCXVZYZYPLLWCC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in absence of Zn2+
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.24, ALogP -2.07, HBA 6, HBD 4, PSA 155.68, QED 0.33
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: NXSUCTUNEDZLOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.42, ALogP 1.24, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: VXWJEXXHYHMXDZ-GPVCKEGOSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 515.93, ALogP 2.4, HBA 7, HBD 3, PSA 122.65, QED 0.48
Compound (SMILES): Oc1nc(O)c2cn[nH]c2n1
InChIKey: HXNFUBHNUDHIGC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of oxidized form of human xanthine oxidase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 152.11, ALogP -0.24, HBA 5, HBD 3, PSA 94.92, QED 0.48
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CS(C)(=O)=O
InChIKey: SZEDNMLLVAYOTG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 512.68, ALogP 5.18, HBA 6, HBD 2, PSA 102.32, QED 0.31
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2ccccc2)CC1
InChIKey: FJMUZIIYDOMGAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 1.19, HBA 4, HBD 0, PSA 47.1, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)C3CCCN3C2=O)CC1
InChIKey: KHJHWJODAPMNNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 1.2, HBA 5, HBD 0, PSA 56.33, QED 0.77
Compound (SMILES): O=C1N(CCCCCOc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1ccncc1
InChIKey: WXSUPRFKEUWQEL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.96, ALogP 5.89, HBA 3, HBD 0, PSA 45.67, QED 0.39