lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2CCC1CC(CCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: CQSAXCBVCGNIIQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.38, ALogP 6.36, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2cccc([N+](=O)[O-])c2)n1
InChIKey: MPHANATUQIGHMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.39, ALogP 3.57, HBA 6, HBD 1, PSA 89.15, QED 0.38
Compound (SMILES): CSc1nc(O)cc(Cc2c(F)cccc2F)n1
InChIKey: NHESDAKFXMABDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.29, ALogP 2.77, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): O=C(O)c1cnc2cc(OCCOc3ccccc3)ccc2c1O
InChIKey: KVEZHVPJOSNHIW-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 325.32, ALogP 3.1, HBA 5, HBD 2, PSA 88.88, QED 0.68
Compound (SMILES): O=C(O)c1cnc2cc(OCCc3ccc4ccccc4c3)ccc2c1O
InChIKey: MYWULTHJAQBIKL-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.38, ALogP 4.41, HBA 4, HBD 2, PSA 79.65, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3C=C[C@@H](O)CC3)cc2)cc1
InChIKey: KJUQRHGKOLRTFD-HMEKMZBJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.48, ALogP 2.42, HBA 5, HBD 3, PSA 112.93, QED 0.6
Compound (SMILES): CCC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21
InChIKey: BMFWRMMCWVMOEJ-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 299.37, ALogP 3.04, HBA 4, HBD 1, PSA 55.62, QED 0.95
Compound (SMILES): Cc1cc2nc[nH]c2cc1C
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 146.19, ALogP 2.18, HBA 1, HBD 1, PSA 28.68, QED 0.61
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCN(CCO)CC1
InChIKey: GNMHZXHBDNRMPA-FQRUVTKNSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.66, ALogP 2.84, HBA 7, HBD 3, PSA 113.42, QED 0.16
Compound (SMILES): O=C(O)c1ccc(Nc2nc(O)c3ccccc3n2)cc1
InChIKey: SQDQNBXZIYFOPH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for its ability to inhibit crude aldose reductase obtained from rat lens
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): O=C(O)c1ccc(Nc2nc(O)c3ccccc3n2)cc1O
InChIKey: CGSSSXRWEMTVGR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for its ability to inhibit crude aldose reductase obtained from rat lens
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 297.27, ALogP 2.48, HBA 6, HBD 4, PSA 115.57, QED 0.59
Compound (SMILES): c1ccc2cc3[nH]cnc3cc2c1
InChIKey: USYCQABRSUEURP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): O=C(O)c1cnc2cc(OCCc3ccc(Oc4ccccc4)cc3)ccc2c1O
InChIKey: SPDHJJIYQNRXGG-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 401.42, ALogP 5.05, HBA 5, HBD 2, PSA 88.88, QED 0.45
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IBUFWKNLBVXBHS-SIGCDQPFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity in LtK cells stably transfected with human endothelin A (ETA) receptor
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 1890.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZUENRBCVCNXGQC-RSJDORCSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity in LtK cells stably transfected with human endothelin A (ETA) receptor
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 2061.21
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CC[C@H](O)C=C3Br)cc2)cc1
InChIKey: ZXQRCQILIYTPOF-BEHPGTHXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 496.38, ALogP 3.14, HBA 5, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC(O)CC2)c(F)c1
InChIKey: IBOKHVLONITYHP-CJFMBICVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.63, ALogP 3.54, HBA 6, HBD 3, PSA 110.18, QED 0.19
Compound (SMILES): O=C(O)c1cnc2cc(OCCc3ccc(Br)cc3)ccc2c1O
InChIKey: KBCFANALXYKKFZ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.22, ALogP 4.02, HBA 4, HBD 2, PSA 79.65, QED 0.69
Compound (SMILES): O=C1CCc2cc(/C=C/n3ccnc3)ccc2N1
InChIKey: PERHUGCCUROAON-FNORWQNLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was evaluated for the inhibition of human blood platelet thromboxane A2 synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 239.28, ALogP 2.4, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc([N+](=O)[O-])cc3)c2)C[C@H]1C
InChIKey: JDHACWXTMJXQFV-UETOGOEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 514.63, ALogP 5.25, HBA 6, HBD 1, PSA 90.16, QED 0.25
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(OC)cc3)c2)C[C@H]1C
InChIKey: UCOUBEKFLMCGHT-DUELTEGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.66, ALogP 5.35, HBA 5, HBD 1, PSA 56.25, QED 0.42
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N1CCCC1(C)CC3
InChIKey: ORGKYZVJZBDUGT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 336.36, ALogP 3.86, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC1(CCCCC1)CC3
InChIKey: FJUPCQHIHYXXFT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.36, ALogP 5.02, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WGLNSCLKYCINDS-UHMWWRDQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 810.84, ALogP -1.39, HBA 10, HBD 9, PSA 318.75, QED 0.06
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: GTORPRGMRRHUIY-VZNGMBDOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 783.82, ALogP -1.28, HBA 10, HBD 9, PSA 295.89, QED 0.07
Compound (SMILES): C/C(C#Cc1ccc(F)cc1)=C\CO/N=C1\CN2CCC1C2
InChIKey: SIZVWQSFKCMAHJ-QECFJDBTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 298.36, ALogP 2.83, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): C/C(C#Cc1ccc(F)cc1)=C/CO/N=C1\CN2CCC1C2
InChIKey: SIZVWQSFKCMAHJ-UNQHAAFXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 298.36, ALogP 2.83, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): Clc1ccc(C(OCCC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: CXZZVEASXUIQBT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 480.48, ALogP 7.93, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: NCRADADLJALGIN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 447.57, ALogP 6.9, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C
InChIKey: FBSHJXXGQSOOEU-AFKLWXAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 469.63, ALogP 5.34, HBA 4, HBD 1, PSA 47.02, QED 0.47
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: SBHTVJXZVQWEPY-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membranes
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 299.41, ALogP 3.32, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): COC(=O)c1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: ZOMNBLOBZKEMJP-BXBUHSQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 313.44, ALogP 3.41, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1c(O)nc(SCC(C)C)nc1Cc1c(F)cccc1F
InChIKey: GRJXCBSNBJNKHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.4, ALogP 4.11, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): COc1ccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)cc1
InChIKey: OXYHNOHLBLUYKQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 320.35, ALogP 2.13, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C
InChIKey: FBSHJXXGQSOOEU-RLPNJSHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 469.63, ALogP 5.34, HBA 4, HBD 1, PSA 47.02, QED 0.47
Compound (SMILES): O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc(Cl)cc1
InChIKey: LSXUOGJVNXPHBN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.77, ALogP 2.77, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Oc1cc(Cc2c(Cl)cccc2Cl)nc(SC2CCCCC2)n1
InChIKey: ANJWDLPRKFUSOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.32, ALogP 5.5, HBA 4, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Oc1cc(Cc2c(Cl)cccc2Cl)nc(SC2CCCC2)n1
InChIKey: PTYWSTOKSFPGQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.29, ALogP 5.11, HBA 4, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2c(Cl)cccc2Cl)n1
InChIKey: NLCFBVOEASZKTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.28, ALogP 4.97, HBA 4, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YJEITIRWMUEULI-WNTFFZHHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 7.0
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 796.92, ALogP 3.55, HBA 9, HBD 6, PSA 213.37, QED 0.09
Compound (SMILES): CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21
InChIKey: KQUCCBKZVSQSCI-GRSHGNNSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.79, ALogP 3.31, HBA 4, HBD 1, PSA 55.62, QED 0.92
Compound (SMILES): Cc1oc2ccccc2c1Cc1cc(I)c(OCC(=O)O)c(I)c1
InChIKey: OLIKCJUMYWSDIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human TRAFalpha
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 548.11, ALogP 5, HBA 3, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccccc21
InChIKey: LHQZGSHKSWKMBX-KAMYIIQDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 198.27, ALogP 2.54, HBA 2, HBD 0, PSA 17.29, QED 0.62
Compound (SMILES): CC(C)/N=C1/CCc2c1n(C)c1ccccc21
InChIKey: FXYBBYKBXIOIEH-SSZFMOIBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 226.32, ALogP 3.32, HBA 2, HBD 0, PSA 17.29, QED 0.71
Compound (SMILES): CC/N=C1/CCc2c1n(C)c1ccccc21
InChIKey: CPQGDUSUZAWNHC-QINSGFPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 212.3, ALogP 2.93, HBA 2, HBD 0, PSA 17.29, QED 0.69
Compound (SMILES): C(COC(c1ccccc1)c1ccccc1)=C1CC2CCC(C1)N2Cc1ccccc1
InChIKey: FENDTBMFHNEILH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 409.57, ALogP 6.55, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): C(OC(c1ccccc1)c1ccccc1)=C1CC2CCC(C1)N2CCCc1ccccc1
InChIKey: NLAHVKVXIGHJAJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 423.6, ALogP 6.94, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Fc1ccc(C(OCC=C2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: UVEZCGSQMOEHNU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 473.61, ALogP 7.26, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21
InChIKey: RGWBBDIISQYISM-GRSHGNNSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.24, ALogP 3.41, HBA 4, HBD 1, PSA 55.62, QED 0.89
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2cccc(F)c2)n1
InChIKey: RDRHRJZGUURUSE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.41, ALogP 4.11, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2ccccc2F)n1
InChIKey: OZIZGKRFXLKJAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 306.41, ALogP 4.11, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): Cc1c(O)nc(SC2CCCCC2)nc1Cc1c(Cl)cccc1Cl
InChIKey: HZWGTHFFPVMGKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 383.34, ALogP 5.81, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): Cc1c(O)nc(SC2CCCC2)nc1Cc1c(Cl)cccc1Cl
InChIKey: HQXKRQSPZSVZPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.32, ALogP 5.42, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2c(Cl)cccc2Cl)n1
InChIKey: BSMBUEWDJYQNBV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 357.31, ALogP 5.28, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): CCc1cccc(CC)c1OC(C)C1=NCCN1
InChIKey: OXGCVSXSSWZTMU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 246.35, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): COc1cc2nc(Nc3ccc(C(=O)O)cc3)nc(O)c2cc1OC
InChIKey: LNNQNKVIWYUPNE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for its ability to inhibit crude aldose reductase obtained from rat lens
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 341.32, ALogP 2.79, HBA 7, HBD 3, PSA 113.8, QED 0.65
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2ccc(Cl)cc2)n1
InChIKey: GPJOYJXIDBDDER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 322.86, ALogP 4.63, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3)n3ccnc3)ccc2N1
InChIKey: RVFWZZNOQSIYGX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was evaluated for the inhibition of human blood platelet, thromboxane A2 synthase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.37, ALogP 3.41, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)N(C)C)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: UXAUEPMAMFGTRV-VVHKJBIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membranes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.48, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: RHYWXBNKDLNMDH-BXBUHSQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 312.46, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccccc1C1=C(Nc2ccccc2)C(=O)NC1=O
InChIKey: XCYIIVRZXLZJER-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 294.31, ALogP 2.17, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Oc1ccc(Nc2nc(O)c3ccccc3n2)cc1
InChIKey: VDZGGAHOCXNTDP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for its ability to inhibit crude aldose reductase obtained from rat lens
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 253.26, ALogP 2.78, HBA 5, HBD 3, PSA 78.27, QED 0.61
Compound (SMILES): CSc1nc(O)cc(Cc2c(Cl)cccc2Cl)n1
InChIKey: KHCQQSYASBUDKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.2, ALogP 3.8, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(Cc3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: YZLVQSTZDPGPKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.4, ALogP 2.3, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): Cl/C=C/Cl
InChIKey: KFUSEUYYWQURPO-OWOJBTEDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 96.94, ALogP 1.94, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): N=C(NN)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CCO)C2CCCC2)cc1
InChIKey: MTMMPPOKSPMIEC-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Compound was tested for inhibitory activity against bovine thrombin
Measurement: Ki = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 523.66, ALogP 2.28, HBA 6, HBD 5, PSA 148.61, QED 0.12
Compound (SMILES): CCCCN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: QLZQGYSBTYMWRK-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Compound was tested for inhibitory activity against bovine thrombin
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 535.71, ALogP 4.09, HBA 5, HBD 4, PSA 128.38, QED 0.13
Compound (SMILES): C[C@H]1C2Cc3ccc(C#N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: COAUQMNDFOCIAR-IMWIMMFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membranes
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 280.42, ALogP 3.49, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C/N=C/N(C)CC/C=C(\C)CCC=C(C)C
InChIKey: PYSOMVKWLNTIIA-IMGWONPXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomal assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 412.71, ALogP 8.45, HBA 1, HBD 0, PSA 15.6, QED 0.15
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: RGXWUSMPBUPQSB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.92, ALogP 5.79, HBA 5, HBD 0, PSA 74.63, QED 0.38
Compound (SMILES): Oc1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIKey: CHJGAHNSRIUOMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 218.3, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)N(C)C)c(Br)c21
InChIKey: ONZMCJMKJCZKIT-ZDLGFXPLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 364.24, ALogP 3.37, HBA 4, HBD 0, PSA 46.83, QED 0.78
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1Br)c1c(n2C)/C(=N\C)CC1
InChIKey: YAGWRKXZJCAONM-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.3, ALogP 4.19, HBA 4, HBD 1, PSA 55.62, QED 0.79
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NCc3ccccc3)c(Br)c21
InChIKey: YRMPTPZWCQVVTR-HAHDFKILSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.31, ALogP 4.59, HBA 4, HBD 1, PSA 55.62, QED 0.67
Compound (SMILES): O=C(O)c1cnc2cc(OCc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)ccc2c1O
InChIKey: UHFJYZJYSZTRNV-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 467.52, ALogP 6.48, HBA 4, HBD 2, PSA 79.65, QED 0.34
Compound (SMILES): CCC/N=C1/CCc2c1n(C)c1ccccc21
InChIKey: UWFCBSLNRTZVLB-SSZFMOIBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 226.32, ALogP 3.32, HBA 2, HBD 0, PSA 17.29, QED 0.75
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3C(F)(F)F)c2)C[C@H]1C
InChIKey: QIZZGWXUNBAICW-UETOGOEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 537.63, ALogP 6.36, HBA 4, HBD 1, PSA 47.02, QED 0.36
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-JLBUNGTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccc(F)cc3)ccc2c1O
InChIKey: VMWWDRIJFYUEFO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.28, ALogP 3.36, HBA 4, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): O=P(O)(O)C(O)(c1ccccc1)P(=O)(O)O
InChIKey: ZCOMURCDMLBWOR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Concentration required for 50% inhibition of Inositol monophosphatase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 268.1, ALogP 0.14, HBA 3, HBD 5, PSA 135.29, QED 0.49
Compound (SMILES): COc1cccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)c1
InChIKey: JWKVIXXNQQUNBC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 340.4, ALogP 2.9, HBA 5, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1
InChIKey: MBHMKMFMXOAEHV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 343.73, ALogP 2.73, HBA 5, HBD 2, PSA 101.34, QED 0.5
Compound (SMILES): CCCN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: CESGTJDRXQTCKR-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Compound was tested for inhibitory activity against bovine thrombin
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 521.69, ALogP 3.7, HBA 5, HBD 4, PSA 128.38, QED 0.14
Compound (SMILES): Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: UIYATCKYXWPCQG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2ccccc2Cl)n1
InChIKey: KHHDLASFEZQPCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.83, ALogP 4.32, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2cccc(Cl)c2)n1
InChIKey: OIUSDMNIGGBAMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 308.83, ALogP 4.32, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2ccccc2F)n1
InChIKey: PAUJDGXCVBEEBN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 292.38, ALogP 3.8, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2cccc(Cl)c2)n1
InChIKey: IACZUQUSRYEPFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.86, ALogP 4.63, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2ccccc2Cl)n1
InChIKey: RBVDHOZGAQHBRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.86, ALogP 4.63, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): C/N=C1/CCc2c1n(C)c1cc(Cl)c(OC(=O)NC)cc21
InChIKey: YTHOQVFHGJGIEH-BOPFTXTBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.76, ALogP 2.92, HBA 4, HBD 1, PSA 55.62, QED 0.88
Compound (SMILES): Cc1c(O)nc(SCC(C)C)nc1Cc1c(Cl)cccc1Cl
InChIKey: UGZFCHOGFAEXKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.31, ALogP 5.14, HBA 4, HBD 1, PSA 46.01, QED 0.59
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2cccc([N+](=O)[O-])c2)n1
InChIKey: JCTGFEKUSNZCIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.41, ALogP 3.88, HBA 6, HBD 1, PSA 89.15, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1scc[n+]1C)C(C)=O)OC.[I-]
InChIKey: FNOGPUADVCQVMP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 598.87, ALogP 7.06, HBA 7, HBD 1, PSA 98.05, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1cccc[n+]1CCCC)C(C)=O)OC.[Cl-]
InChIKey: XYUZZLVESDVHCO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 634.92, ALogP 8.26, HBA 6, HBD 1, PSA 98.05, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1cccc[n+]1CCC)C(C)=O)OC.[Cl-]
InChIKey: HLPFYNDQSDUGOS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 620.9, ALogP 7.87, HBA 6, HBD 1, PSA 98.05, QED 0.08
Compound (SMILES): COc1cc(Br)c2oc(C3CCNCC3)cc2c1
InChIKey: WZXHSWVDAYOFPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 310.19, ALogP 3.67, HBA 3, HBD 1, PSA 34.4, QED 0.92
Compound (SMILES): CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21
InChIKey: VSDKGQIPHOMCCH-AQTBWJFISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 285.35, ALogP 2.65, HBA 4, HBD 1, PSA 55.62, QED 0.92
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)C[C@H]1C
InChIKey: NISGUHIGOSUSTL-FSGGQHMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 483.66, ALogP 5.73, HBA 4, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): CCCCCC(Cn1ccnc1)c1ccc2c(c1)CCC(=O)N2
InChIKey: FRWUXUOKHFDIMI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was evaluated for the inhibition of human blood platelet thromboxane A2 synthase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.43, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)cc1Cl)P(=O)(O)O
InChIKey: WXRXOCIVRHLIKY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Concentration required for 50% inhibition of Inositol monophosphatase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 351.01, ALogP 1.54, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): O=P(O)(O)C(O)(c1ccc(Cl)cc1)P(=O)(O)O
InChIKey: PWQSPBJUQIQAAY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Concentration required for 50% inhibition of Inositol monophosphatase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 302.54, ALogP 0.8, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: KMWWIPJCECUZFY-XSUJLISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1cccc[n+]1C)C(C)=O)OC.[Cl-]
InChIKey: IJRCDUAUJFJUIL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 592.84, ALogP 7, HBA 6, HBD 1, PSA 98.05, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CCC[N+](C)(C)C)C(C)=O)OC.[I-]
InChIKey: KSTGRYMABHIFHW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 586.88, ALogP 7.07, HBA 6, HBD 1, PSA 94.17, QED 0.09
Compound (SMILES): O=Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: JQJZAUBSLUYDAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.84, ALogP 3.12, HBA 5, HBD 0, PSA 40.85, QED 0.67
Compound (SMILES): Cc1nn2c(C#N)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MFGYZKGJWDJWAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.87, ALogP 3.49, HBA 5, HBD 0, PSA 47.57, QED 0.71
Compound (SMILES): N#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: STIRDGXSGQTCAJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.84, ALogP 3.18, HBA 5, HBD 0, PSA 47.57, QED 0.73
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)CC3
InChIKey: MEKBEAAFIHBSPR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 310.32, ALogP 3.69, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): ClC(Cl)(Cl)C(Cl)(Cl)Cl
InChIKey: VHHHONWQHHHLTI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.74, ALogP 3.73, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(=O)n(C)c13)C(C)CC(C)(C)N2
InChIKey: DAAOORPBZJXDTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 338.37, ALogP 4.56, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc1c(C(F)(F)F)cc(=O)n(C)c1c2C
InChIKey: HDWOUMOXUDDGSY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 2413 nM (pChEMBL 5.619999885559082)
Descriptors: MW 336.36, ALogP 4.47, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1
InChIKey: DGICZXPTVAKIDT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 342.74, ALogP 2.52, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): O=Cc1ccccc1C=O
InChIKey: ZWLUXSQADUDCSB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 134.13, ALogP 1.31, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: DRTFLFZDIZEZKV-JXKVUTFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1491.55
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1
InChIKey: GYTCLWBKTAXCEI-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Compound was tested for inhibitory activity against bovine thrombin
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.66, ALogP 3.31, HBA 5, HBD 4, PSA 128.38, QED 0.16
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1
InChIKey: ZFZFIKYZTUDCCW-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Compound was tested for inhibitory activity against bovine thrombin
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 465.58, ALogP 2.14, HBA 5, HBD 4, PSA 128.38, QED 0.18
Compound (SMILES): ClCCCCl
InChIKey: YHRUOJUYPBUZOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 112.99, ALogP 1.85, HBA 0, HBD 0, PSA 0, QED 0.48