lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(C)(=O)=O)cc32)[nH]c2c1CCCC2
InChIKey: JOOIDGJYVPQQHV-RGEXLXHISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.57, ALogP 3.28, HBA 4, HBD 2, PSA 82.27, QED 0.69
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: VJHWNDGPWFUUKL-WJDWOHSUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.51, ALogP 1.71, HBA 4, HBD 4, PSA 134.15, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCCCC2)c1
InChIKey: NTQYZFUEVRFWOM-WCWDXBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 359.87, ALogP 4.01, HBA 6, HBD 2, PSA 105.78, QED 0.8
Compound (SMILES): Cc1cc(/C=C/c2ccccc2C(=O)O)cc(C)c1O
InChIKey: MUMKRJVMGLFGED-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.31, ALogP 3.88, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): Cc1ccc(/C=C/c2cc(C)c(O)c(C)c2)s1
InChIKey: VHQWMWQUBBOXMD-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 244.36, ALogP 4.55, HBA 2, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCCC2)c1
InChIKey: BYTIHTOMZAIRFT-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 345.84, ALogP 3.62, HBA 6, HBD 2, PSA 105.78, QED 0.82
Compound (SMILES): Fc1ncc([C@@H]2C[C@H]3CC[C@@H]2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-YCPHGPKFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.733 nM (pChEMBL 9.130000114440918)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-ZGQXJOJZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): CCCN1C(=O)c2cc(N)ccc2Oc2cccc(C)c21
InChIKey: NIIDNAOMTQCSGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.34, ALogP 3.74, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): Cc1cc(C)c2c(c1)Oc1ccc(C#N)cc1C(=O)N2C
InChIKey: WUKFGTRLGMGCPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 278.31, ALogP 3.56, HBA 3, HBD 0, PSA 53.33, QED 0.74
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3)c(CC(=O)O)n2C1
InChIKey: MYIOGFVMPOYTRV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.33, ALogP 6.34, HBA 2, HBD 1, PSA 42.23, QED 0.54
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3Cl)c(CC(=O)O)n2C1
InChIKey: QDXKTZSSGBYUBP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 448.78, ALogP 6.99, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: KNRLVDRDQDJIMP-RGEXLXHISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.59, ALogP 2.79, HBA 4, HBD 3, PSA 94.3, QED 0.57
Compound (SMILES): COc1ccc(Cc2cc(=O)c3ccc(O)cc3o2)cc1
InChIKey: SKFOCRVUNCGDHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): CSCCN1C(=O)c2ccccc2Oc2nc(Cl)ccc21
InChIKey: IOWSBZYCNNDVIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 320.8, ALogP 3.85, HBA 4, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: WJEFCEUSQYDJIF-ZIAYIUNKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 700.79, ALogP -1.55, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): CC(=O)Nc1ccc(-c2c(-c3ccccc3)c3n(c2CC(=O)O)CC(C)(C)C3)cc1
InChIKey: PUOHEPQFAYKACX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 4.99, HBA 3, HBD 2, PSA 71.33, QED 0.63
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(O)cc3)c(CC(=O)O)n2C1
InChIKey: DEHBTHPQBPZOGK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 361.44, ALogP 4.74, HBA 3, HBD 2, PSA 62.46, QED 0.71
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CC2OCCO2)c1
InChIKey: WCBSAAZNVVQGKT-WCWDXBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.86, ALogP 2.83, HBA 8, HBD 2, PSA 124.24, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC)CCOC)c1
InChIKey: TUZQPZFIWIKKQP-OCOZRVBESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.91, ALogP 3.12, HBA 8, HBD 2, PSA 124.24, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(-c3cc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: POHVBRMPZRVHQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.49, ALogP 5.16, HBA 5, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): Cc1onc2c(=O)n(CCC(=O)O)nc(-c3ccccc3)c12
InChIKey: IHGNPGXBPMGPMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 65170 nM (pChEMBL 4.190000057220459)
Descriptors: MW 299.29, ALogP 1.83, HBA 6, HBD 1, PSA 98.22, QED 0.79
Compound (SMILES): COc1ccnc(Cl)c1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: KANJDBFQNBEJPS-KMRXNPHXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 669.97, ALogP 4.66, HBA 7, HBD 3, PSA 155, QED 0.26
Compound (SMILES): COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: GBQPAVGINXEHKX-GVYVVWIYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 704.67, ALogP 5.63, HBA 7, HBD 2, PSA 125.48, QED 0.25
Compound (SMILES): CN1C2CCC1C(c1ccc(Cl)nc1)C2
InChIKey: HLNPMOXPJPCMLY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 222.72, ALogP 2.69, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChIKey: NYRHYBFMOOPIRI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: KRJIKTREIZFBEG-JCMHNJIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.67, ALogP 3.81, HBA 4, HBD 3, PSA 94.3, QED 0.47
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)c(CC(=O)O)n2C1
InChIKey: VYMSMZLVFCEANQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.44, ALogP 4.94, HBA 4, HBD 1, PSA 85.37, QED 0.49
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc32)[nH]c2c1CCCC2
InChIKey: QSIYXTWOIMVWPM-XLNRJJMWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 539.1, ALogP 5.33, HBA 4, HBD 3, PSA 94.3, QED 0.34
Compound (SMILES): Cc1cc(/C=C/c2ccsc2)cc(C)c1O
InChIKey: MEPIXXCKHVKBIS-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 230.33, ALogP 4.24, HBA 2, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): Nc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: QUOARABQCFZLNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 223.71, ALogP 1.93, HBA 3, HBD 2, PSA 50.94, QED 0.72
Compound (SMILES): Cc1csc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: JSDYTEOPJOVCPM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 377.44, ALogP 4.69, HBA 5, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2
InChIKey: GHWPJPRJEAOHFY-AQTBWJFISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.57, ALogP 2.13, HBA 5, HBD 3, PSA 103.53, QED 0.6
Compound (SMILES): CCCCOc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: NZILBJNOQBQQIE-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 296.41, ALogP 5.36, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): Cc1cc(/C=C/c2cccs2)cc(Cl)c1O
InChIKey: WWPJKBZSWOGPFF-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 250.75, ALogP 4.59, HBA 2, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): CCc1cc(/C=C/c2cccs2)cc(OC)c1O
InChIKey: MSYDGTVKVXHHLC-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 260.36, ALogP 4.2, HBA 3, HBD 1, PSA 29.46, QED 0.89
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)C3=C(Cl)CC(=O)N=C3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WIGSTHDXCOUXAO-DCFHFQCYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 690.39, ALogP 4.35, HBA 6, HBD 3, PSA 162.31, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: AIALEJRVPVZVLO-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 591.47, ALogP 3.61, HBA 6, HBD 3, PSA 145.77, QED 0.34
Compound (SMILES): Cc1onc2c(=O)n(CC(=O)O)nc(-c3ccccc3)c12
InChIKey: ANBLAGHJTXIVNA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 12720 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.26, ALogP 1.44, HBA 6, HBD 1, PSA 98.22, QED 0.78
Compound (SMILES): CCCc1cc(/C=C/c2cccs2)cc(OC)c1O
InChIKey: UWJZAJGTFFTUCH-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 274.39, ALogP 4.59, HBA 3, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): CC(=O)NC(c1cccnc1)C(C)(C)c1cccnc1
InChIKey: NLDDJJLCDFOMNP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 87470 nM (pChEMBL 4.059999942779541)
Descriptors: MW 269.35, ALogP 2.63, HBA 3, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1cc(C)c2c(c1)Oc1ccccc1C(=O)N2C
InChIKey: OWQJVODOCWCIPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 253.3, ALogP 3.69, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COc1ccc(-c2c(-c3ccccc3)c3n(c2CC(=O)O)CC(C)(C)C3)cc1
InChIKey: AUVPDYMSBDSCCS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.47, ALogP 5.04, HBA 3, HBD 1, PSA 51.46, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: BPMIILWVKNVIKR-JWGURIENSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.67, ALogP 1.93, HBA 6, HBD 4, PSA 134.84, QED 0.36
Compound (SMILES): Cc1cc(CCC(=O)c2ccc(F)cc2)cc(C)c1O
InChIKey: CPBZSJDPRVABJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 272.32, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1cc(/C=C/c2ccccn2)cc(C)c1O
InChIKey: FDAUKGHWWDPCEV-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 225.29, ALogP 3.57, HBA 2, HBD 1, PSA 33.12, QED 0.85
Compound (SMILES): Cc1cc(/C=C/c2ccc(Cl)s2)cc(C)c1O
InChIKey: PTCRQGCNRWPRRF-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 264.78, ALogP 4.89, HBA 2, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): COc1ccccc1/C=C/c1cc(C)c(O)c(C)c1
InChIKey: RGPFZCJJXYTGMX-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 254.33, ALogP 4.19, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2ccnnc2)cc1
InChIKey: YJQPSUGEFJEJIN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 390.47, ALogP 3.95, HBA 7, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: QAMANTJYKWSLNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 360.44, ALogP 3.94, HBA 6, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): CNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)CC1OP(=O)(O)O
InChIKey: IZSBZSQDVKIOPM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)CC1OP(=O)(O)O
InChIKey: BSJXUNIJZGLCLW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.2, ALogP -0.72, HBA 10, HBD 5, PSA 212.37, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)CCO)c1
InChIKey: KAJGUEOBWUQLJS-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.85, ALogP 1.81, HBA 8, HBD 4, PSA 146.24, QED 0.4
Compound (SMILES): OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: OGAKLTJNUQRZJU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cc1Br
InChIKey: SWSZAZYKMMORJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 287.59, ALogP 3.11, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): Cc1ccc(C2CC3CCC2N3)cn1
InChIKey: VAOCMWAHGCGSLX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 188.27, ALogP 2, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): O=S(=O)(OC(F)(F)F)c1ccc(C2CC3CCC2N3)cn1
InChIKey: GBKRMFYJUBHTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 322.31, ALogP 1.91, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(-c3nccs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: MRBNIDFDWVVALT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 375.45, ALogP 4.25, HBA 6, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(c1)Oc1ccc(O)cc1C(=O)N2C
InChIKey: ITLJTFLFDKESMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 269.3, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC(=O)O)n2C1
InChIKey: TUUOQYCXIVGFBS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.43, ALogP 5.17, HBA 2, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(N)cc3)c(CC(=O)O)n2C1
InChIKey: LHWCJPUMRLVZST-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.46, ALogP 4.61, HBA 3, HBD 2, PSA 68.25, QED 0.67
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2)c1
InChIKey: QKBISNUGIKKCIM-QVIHXGFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 467.96, ALogP 4.59, HBA 8, HBD 2, PSA 132.08, QED 0.27
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCc3ccccc3C2)c1
InChIKey: ZKAMPIRQBBKSNJ-BYYHNAKLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.91, ALogP 4.58, HBA 6, HBD 2, PSA 105.78, QED 0.62
Compound (SMILES): [N-]=[N+]=Nc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: IXNFUEZUMBBRKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha-7 receptor subtype from human neuroblastoma SH-SY5Y cells was measured using [125I]-alpha-bungarotoxin as radioligand
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 249.71, ALogP 3.28, HBA 3, HBD 1, PSA 73.68, QED 0.38
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: CCCKJPGFLXNAOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: MGLDVKZQWXSLKY-YBEGLDIGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.45, ALogP 3.18, HBA 3, HBD 2, PSA 79.03, QED 0.83
Compound (SMILES): Cc1ccc2nc(/C=C/c3cccc4cc(NS(=O)(=O)C(F)(F)F)ccc34)ccc2c1
InChIKey: FIDJZFZEZZSPRA-SOFGYWHQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.46, ALogP 6.13, HBA 3, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ccc(Cl)nc1)C2
InChIKey: HLNPMOXPJPCMLY-HBNTYKKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 222.72, ALogP 2.69, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UTLUCORTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: in vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3cc(Cl)ccc3Cl)c(CC(=O)O)n2C1
InChIKey: CLGSJJXPPRENOX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 414.33, ALogP 6.34, HBA 2, HBD 1, PSA 42.23, QED 0.54
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3Cl)c(CC(=O)O)n2C1
InChIKey: HUGNNCOKZGGLDP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.33, ALogP 6.34, HBA 2, HBD 1, PSA 42.23, QED 0.54
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3cccc(Cl)c3)c(CC(=O)O)n2C1
InChIKey: SCAZIULVPRWXGG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Oc4ccccc4)cc3)c(CC(=O)O)n2C1
InChIKey: DIZUKZAJBYVZEK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.54, ALogP 6.82, HBA 3, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3ccccc3c1CCCN(C)C)C(=O)N2
InChIKey: KTYTWMGAQQNNDY-RGEXLXHISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.55, ALogP 3.06, HBA 4, HBD 3, PSA 94.3, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: PPJRGOFTEWVULX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.44, ALogP 4.79, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): Fc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: PKAQUVZVSSGSES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 226.68, ALogP 2.48, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Clc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: LYYHSRQOEYGVSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 243.14, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C#N)c(=O)n(C)c2-c2ccc(N(C)C)cc2)cc1
InChIKey: XBMDFRQPTGJXHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.43, ALogP 3.67, HBA 5, HBD 0, PSA 58.26, QED 0.71
Compound (SMILES): CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: QTIBUXMYKQAMNK-ADKBGLCOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 89600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 842.76, ALogP 4.13, HBA 18, HBD 8, PSA 285.5, QED 0.04
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)Cc2ccccc2)c1
InChIKey: CCUNZALZUAILKH-BYYHNAKLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.92, ALogP 4.02, HBA 7, HBD 3, PSA 126.01, QED 0.37
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc(-c4cccs4)s3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: GKDXSQFJDXXEOT-GOVGWUNISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 731.02, ALogP 4.79, HBA 10, HBD 3, PSA 128.28, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2
InChIKey: DDQFACKDLYLRGU-RGEXLXHISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455.58, ALogP 3.01, HBA 5, HBD 2, PSA 91.5, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)CCCC3)C(=O)N2
InChIKey: JSCOPDUWXRNDPX-ATVHPVEESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.51, ALogP 3.2, HBA 4, HBD 3, PSA 116.33, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2cccnc2)cc1
InChIKey: HTNYBQDFFUZWCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 389.48, ALogP 4.55, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc2c(/C=C/c3ccccn3)cccc2c1)C(F)(F)F
InChIKey: JINQBCDTTJDLNP-BQYQJAHWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 378.38, ALogP 4.67, HBA 3, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): CN(C)c1ccc(C2CC3CCC2N3)cn1
InChIKey: MKOQIVDOPMBHHG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 217.32, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: HCTDOSGJQLYVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): CCOC(=O)CN1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1
InChIKey: WJAKMUHDSIHSPY-MOHJPFBDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 569.73, ALogP 2.41, HBA 7, HBD 3, PSA 123.84, QED 0.3
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CC)CC)c1
InChIKey: AWLSZEUSZUASLX-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 347.85, ALogP 3.86, HBA 6, HBD 2, PSA 105.78, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CCN(CC)CC)c1
InChIKey: PRAXXWIIJXOUMQ-OCEACIFDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 404.95, ALogP 3.8, HBA 7, HBD 2, PSA 109.02, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)Cc2ccccc2)c1
InChIKey: UKDLQAKCEIPQIC-CYYJNZCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.9, ALogP 4.65, HBA 6, HBD 2, PSA 105.78, QED 0.47
Compound (SMILES): CCC(=O)OC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)C[C@@H]1C
InChIKey: REXOMGWVBIKJKZ-UBDBMELISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine receptor D2 in rat striatal membrane preparation by 50%
Measurement: IC50 = 33.53 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.52, ALogP 4.98, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(-c3ncc(C)s3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: DLCURRAFWAXUPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.48, ALogP 4.55, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): CCc1cc(/C=C/c2cccnc2)cc(CC)c1O
InChIKey: SSXFUTUTJFLZGE-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 253.34, ALogP 4.08, HBA 2, HBD 1, PSA 33.12, QED 0.89
Compound (SMILES): O=C(O)c1ccc(CNc2ccc3c(COc4cccc(Cl)c4)cccc3c2)cc1
InChIKey: AFXOVFUJPCHPGE-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 417.89, ALogP 6.38, HBA 3, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): O=C(O)c1ccc(CNc2ccc3c(COc4ccccc4)cccc3c2)cc1
InChIKey: GXAKENZGOLSLFK-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 383.45, ALogP 5.73, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: BPURWUGKIYEJOT-RGEXLXHISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.89, HBA 3, HBD 2, PSA 57.36, QED 0.75
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(C(C)(C)C)cc3)c(CC(=O)O)n2C1
InChIKey: JCSNFRFQFGSHIF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.55, ALogP 6.33, HBA 2, HBD 1, PSA 42.23, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc2c(/C=C/c3ccc4ccccc4n3)cccc2c1)C(F)(F)F
InChIKey: ZZHRLTHFRKTIEE-CSKARUKUSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 428.44, ALogP 5.82, HBA 3, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XKKCQTLDIPIRQD-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 226.23, ALogP -0.49, HBA 5, HBD 2, PSA 84.32, QED 0.71
Compound (SMILES): CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: APEFOHRBRXSDNC-BMZGCPDJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 518.47, ALogP 0.78, HBA 12, HBD 6, PSA 192.44, QED 0.16
Compound (SMILES): CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
InChIKey: AAAOOWKRAKCLLN-HKJPSFBCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 518.47, ALogP 0.78, HBA 12, HBD 6, PSA 192.44, QED 0.16
Compound (SMILES): COC1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
InChIKey: UTEMCUTWDFVNEF-VZDZYFQOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 498.39, ALogP -0.6, HBA 14, HBD 8, PSA 232.9, QED 0.18
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C(=O)CO)CC1)CCCC3)C(=O)N2
InChIKey: OFGDVXVARKCDSP-QJOMJCCJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 540.69, ALogP 2.25, HBA 6, HBD 3, PSA 122.81, QED 0.44
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccncc2)n(C)c1=O
InChIKey: LENMNEQXCQXJHV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.37, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc3c(OCc4cccc(C(F)(F)F)c4)cccc3c2)cc1
InChIKey: BTPWHYUERRQBBC-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 465.43, ALogP 6.39, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc3c(OCc4cccc(Br)c4)cccc3c2)cc1
InChIKey: VXNJJIJNDCLWNQ-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.33, ALogP 6.13, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccccc3Cl)c(CC(=O)O)n2C1
InChIKey: WRGYYGYYOXXYKV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): Cc1cc(/C=C/c2c(F)cccc2F)cc(C)c1O
InChIKey: ZRVKPJCRRHYVKB-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 260.28, ALogP 4.46, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): Cc1cc(/C=C/c2cc(F)cc(F)c2)cc(C)c1O
InChIKey: AJXIEBAJZFRCGD-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 260.28, ALogP 4.46, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: LQGHMHYZDKFGRN-FKBYEOEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 582.62, ALogP 2.18, HBA 6, HBD 2, PSA 125.12, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: USKFMBYPIMKTAD-QJOMJCCJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 540.69, ALogP 2.81, HBA 6, HBD 3, PSA 122.81, QED 0.42
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)C(C)(C)C)c1
InChIKey: KBOHJYSZCLCAGO-OCOZRVBESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 391.91, ALogP 3.62, HBA 7, HBD 3, PSA 126.01, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C(C)(C)C)C(C)(C)C)c1
InChIKey: LLFDIQYQIXGNLI-CYYJNZCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 403.96, ALogP 5.42, HBA 6, HBD 2, PSA 105.78, QED 0.52
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NCCc2ccccc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: HZCXELQXYUFNCN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 644.73, ALogP 3.39, HBA 6, HBD 5, PSA 182.21, QED 0.12
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: DRMQDRKEWJYGAP-CPRJBALCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 688.73, ALogP 2.84, HBA 7, HBD 6, PSA 219.51, QED 0.09
Compound (SMILES): COc1ccc(-c2cc(-c3noc(C)n3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: LWBPSUPIGJIVLM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54