lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N(C)CCCN3CCOCC3)ncc2c1
InChIKey: WKGOYAITUGNCTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 577.65, ALogP 6.34, HBA 6, HBD 1, PSA 70.59, QED 0.26
Compound (SMILES): CN1CCC2(CC1)Oc1ccccc1C1CC(c3ccccc3)=NN12
InChIKey: SJVSUESXYZNAFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.44, ALogP 3.65, HBA 4, HBD 0, PSA 28.07, QED 0.8
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccccc3)=NN12
InChIKey: HWUDVBHHSWCXAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 412.33, ALogP 4.41, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): COC(=O)CS(=O)(=O)c1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: YPCURFMEPZZXPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 341.79, ALogP 0.24, HBA 6, HBD 1, PSA 120.6, QED 0.78
Compound (SMILES): COC(=O)C(C)S(=O)(=O)c1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: SSCZNHPGVYPRQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 355.82, ALogP 0.63, HBA 6, HBD 1, PSA 120.6, QED 0.79
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)NN)cc1Cl
InChIKey: UQAWWVCJRQMWLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 341.8, ALogP -0.94, HBA 6, HBD 3, PSA 149.42, QED 0.37
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(C(=O)O)cc2)s1
InChIKey: WVMQCVFCMJDEPO-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.49, ALogP 4.16, HBA 4, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(Sc2ccccc2)s1
InChIKey: FXLDZRPVJFEGPC-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.55, ALogP 4.95, HBA 4, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CN1C(=O)C[C@H](c2cccc(F)c2)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: KHVFKZKYESMHPU-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 399.46, ALogP 4.74, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): COc1cccc([C@H]2CC(=O)N(C)[C@H]2[C@H](O)c2ccc(-c3ccc(F)cc3)s2)c1
InChIKey: UEEQNXNTNDZCMC-SXSPYAJSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 411.5, ALogP 4.61, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CC(C)CN1CCC2(CC1)Oc1ccccc1C1CC(c3ccncc3)=NN12
InChIKey: IQWJWMITZOKUAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.5, ALogP 4.07, HBA 5, HBD 0, PSA 40.96, QED 0.81
Compound (SMILES): CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccccc3)=NN12
InChIKey: XXMRRDBZMDAOOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 440.39, ALogP 5.19, HBA 4, HBD 0, PSA 28.07, QED 0.64
Compound (SMILES): C=CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: BBJDHKUNEILAOY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 439.55, ALogP 1.91, HBA 8, HBD 0, PSA 100.05, QED 0.45
Compound (SMILES): C=C(C)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SVHNBCYOOFGBDY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.57, ALogP 2.3, HBA 8, HBD 0, PSA 100.05, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: NYTPJJDEMIZHPE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 596.76, ALogP 3.37, HBA 10, HBD 0, PSA 129.59, QED 0.35
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)C32CCN(CC3CC3)CC2)c1
InChIKey: QJNOOHOTRRMYLX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.64, ALogP 6.58, HBA 4, HBD 1, PSA 59.37, QED 0.34
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(F)cc(C(F)(F)F)c2)C32CCN(CC3CC3)CC2)c1
InChIKey: GCIIFBPDQLNLKS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 576.64, ALogP 6.58, HBA 4, HBD 1, PSA 59.37, QED 0.34
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCCC3)CC2)c1
InChIKey: UERFBWQPEHZSPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 587.59, ALogP 7.72, HBA 4, HBD 1, PSA 59.37, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCCC3)CC2)cc1
InChIKey: DFKKUJNCEIXICW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 587.59, ALogP 7.72, HBA 4, HBD 1, PSA 59.37, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1
InChIKey: HYEXCVYTGASYJN-BIUOCNEMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 816.81, ALogP 4.04, HBA 11, HBD 9, PSA 272.39, QED 0.04
Compound (SMILES): O=C(CN1CCc2cc(-c3cccc(F)c3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: CYSAXXFGKMEENX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 580.57, ALogP 7.99, HBA 3, HBD 1, PSA 35.58, QED 0.32
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3cccnc3NC2=O)CC1
InChIKey: DIUPIPJGFBZPQQ-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 591.59, ALogP 4.38, HBA 5, HBD 2, PSA 110.24, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccncc3NC2=O)CC1
InChIKey: VVNUSRVWEZRZFD-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 591.59, ALogP 4.38, HBA 5, HBD 2, PSA 110.24, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3cnccc3NC2=O)CC1
InChIKey: VINJYNHLDRNZMN-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 591.59, ALogP 4.38, HBA 5, HBD 2, PSA 110.24, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ncccc3NC2=O)CC1
InChIKey: LLZSWYVZJCATSU-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 591.59, ALogP 4.38, HBA 5, HBD 2, PSA 110.24, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccccc3)nc2O)CC1
InChIKey: KMLVQOQLSSCFSQ-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 602.62, ALogP 5.37, HBA 6, HBD 2, PSA 103.06, QED 0.32
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cccc1-c1ccc2nc(N)ncc2c1
InChIKey: JZILFOHCFXBEHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.41, ALogP 5.46, HBA 4, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: YEIASMOUYNOXGA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.41, ALogP 5.46, HBA 4, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: CKTNCLCDSHGEKS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 465.55, ALogP 4.74, HBA 7, HBD 0, PSA 56.59, QED 0.39
Compound (SMILES): COc1cc(-n2cnc3cc(-c4cccc(Cl)c4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: KFXDZPBKEPCRPB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 482.01, ALogP 5.25, HBA 7, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)c(Cl)c4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: CZDLKMLCDRFFRS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516.45, ALogP 5.9, HBA 7, HBD 0, PSA 56.59, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
InChIKey: NSOPDMYYXBLFIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 547.63, ALogP 7.08, HBA 5, HBD 2, PSA 70.15, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: FWEBSKGSGJVPEG-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Inhibition of Escherichia coli MetRS assessed as decrease in [35S]methionyl tRNAMet production by SPA
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 403.45, ALogP 2.88, HBA 3, HBD 3, PSA 84.22, QED 0.67
Compound (SMILES): CN1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(Cl)cc3)=NN12
InChIKey: WHYKFLXIHKKUGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.88, ALogP 4.31, HBA 4, HBD 0, PSA 28.07, QED 0.75
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)C(C)C(=O)NN)cc1Cl
InChIKey: DFCXRMYRCMOJDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.83, ALogP -0.55, HBA 6, HBD 3, PSA 149.42, QED 0.37
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(Cc2ccc(F)cc2)s1
InChIKey: VYFLJXAMKOUETC-UEVCKROQSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.5, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CC(C)N1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(Cl)cc3)=NN12
InChIKey: GLTZEBFFIPXPTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 395.93, ALogP 5.08, HBA 4, HBD 0, PSA 28.07, QED 0.71
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C#N)cc1
InChIKey: OHMYEZKFMQAYKQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.61, ALogP 4.19, HBA 6, HBD 0, PSA 82.23, QED 0.34
Compound (SMILES): C=C(Br)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SLBPKEUBXIAUGD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 518.44, ALogP 2.63, HBA 8, HBD 0, PSA 100.05, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: WCIGJVRKRMCCLY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 583.54, ALogP 5.28, HBA 5, HBD 1, PSA 93.51, QED 0.44
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: OTVQTWYYKNLZPO-TVJRNMROSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.45, ALogP -0.89, HBA 7, HBD 3, PSA 125.04, QED 0.54
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: YUXQWIXGDUGSLM-TVJRNMROSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.45, ALogP 0.13, HBA 7, HBD 3, PSA 125.04, QED 0.52
Compound (SMILES): O=C(CN1CCc2cc(-c3cccc(Cl)c3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: PAOVRRFSIQMDKP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 597.03, ALogP 8.51, HBA 3, HBD 1, PSA 35.58, QED 0.31
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccn2)c1
InChIKey: WJNQCZYLIZZQGJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 544.48, ALogP 3.21, HBA 8, HBD 0, PSA 89.15, QED 0.3
Compound (SMILES): CC1CCC/C=C/CCC(=O)CCC/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1
InChIKey: RSTZNFQDRKJJEI-VQFWTTNISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus peptide deformylase in presence of substrate f-MAS
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.53, ALogP 5.15, HBA 4, HBD 1, PSA 63.6, QED 0.46
Compound (SMILES): COc1cc(Br)c(OC)c2c1C(CN)CC2
InChIKey: HCLPGYNQMVSQIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 286.17, ALogP 2.45, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): COc1cc(Br)c2c3c1[C@@H](CN)CCC[C@@H]3CO2
InChIKey: IKKCIFAOANLPEY-RKDXNWHRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.21, ALogP 3.16, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)o1
InChIKey: AERGSELXAOHCKG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 596.63, ALogP 6.37, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: MWULMTACIBZPGN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 482.01, ALogP 5.25, HBA 7, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): COc1cc(Cl)ccc1CC(C)C(=O)N1CCN(c2ccc(Cl)cc2[C@@H](N)CC(C)C)CC1
InChIKey: XQRMVGKJRPGNEB-IMMUGOHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 492.49, ALogP 5.58, HBA 4, HBD 1, PSA 58.8, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCC3)ncc2c1
InChIKey: RKNYQDPVAHZMFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 533.6, ALogP 6.69, HBA 5, HBD 2, PSA 70.15, QED 0.28
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(Cc3ccoc3)CC2)c1
InChIKey: XOTSHFHJEWOEMY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 599.56, ALogP 7.58, HBA 5, HBD 1, PSA 72.51, QED 0.24
Compound (SMILES): CN1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(Br)cc3)=NN12
InChIKey: MAJDYENNHADPAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.33, ALogP 4.41, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)N2CCOCC2)s1
InChIKey: BNSZSSMIOCUWMV-CDHQVMDDSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.56, ALogP 1.82, HBA 6, HBD 1, PSA 87.15, QED 0.77
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: RVLJEGBWNLRDDQ-ODOSVJCGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 391.49, ALogP 4.03, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccs1)c1ccc(C#N)cc1
InChIKey: YJNGMDBYFVYMGU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.64, ALogP 4.25, HBA 7, HBD 0, PSA 82.23, QED 0.33
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: HAVQUHAYFMIFJN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.6, ALogP 3.58, HBA 7, HBD 0, PSA 95.12, QED 0.34
Compound (SMILES): CN(C)S(=O)(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: WMCPAKFBDNNOFF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 612.58, ALogP 5.13, HBA 5, HBD 1, PSA 96.75, QED 0.42
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: KXHIZTNAACKCQA-CFLSSUJWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.54, ALogP 0.33, HBA 8, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ORXAJYCJPXWIQD-CJUKTHODSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.5, ALogP -0.34, HBA 8, HBD 3, PSA 137.93, QED 0.52
Compound (SMILES): O=C([O-])COc1cccc(Cc2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: UTYYWEGFDJFXAK-UHFFFAOYSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human PGI2 receptor assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 461.52, ALogP 6.73, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(Br)c5)cc4)c3c2)o1
InChIKey: HMLZGBGVRSDTPO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 607.53, ALogP 6.11, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)Sc1ncnc(Nc3cccc(Cl)c3F)c1NC2
InChIKey: DOSXEYXHFVVBCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 418.88, ALogP 5.11, HBA 7, HBD 2, PSA 68.3, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)Sc1ncnc(Nc3ccc4c[nH]nc4c3)c1NC2
InChIKey: AHHRQHYRHDOEHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.47, ALogP 4.19, HBA 8, HBD 3, PSA 96.98, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: FNYWVPCDXNSWSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 436.44, ALogP 5.92, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): Cc1cccc(C#CCOc2ccc(Cl)cc2)n1
InChIKey: NYPIBVQWIWWODX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 257.72, ALogP 3.47, HBA 2, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): Cc1ccc(OCC#Cc2cccc(C)n2)cc1
InChIKey: GMIZGDGVYPBQCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 237.3, ALogP 3.13, HBA 2, HBD 0, PSA 22.12, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3ncn(-c4ccc(OCCN5CCCC5)c(OC)c4)c(=O)c3s2)cc1
InChIKey: ZTNBIEKDJCSBRV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.59, ALogP 4.61, HBA 8, HBD 0, PSA 65.82, QED 0.37
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(C(F)(F)F)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: WYTOUMBPVYBMOE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 515.56, ALogP 5.62, HBA 7, HBD 0, PSA 56.59, QED 0.32
Compound (SMILES): CC(C)C[C@H](N)c1cc(F)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2)CC1
InChIKey: YUFHFXQMTLZCJK-IMMUGOHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.01, ALogP 5.05, HBA 3, HBD 1, PSA 49.57, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CCN(C)CC3)ncc2c1
InChIKey: GSUDSWBWGLGBGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 533.6, ALogP 6.69, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): COc1ccccc1CN1CCC(C2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: KVIOSCVDMHFZSC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 639.63, ALogP 7.99, HBA 5, HBD 1, PSA 68.6, QED 0.21
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(CC3CC3)CC2)c1
InChIKey: RJRDIIPUSBRZHK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 573.57, ALogP 7.19, HBA 4, HBD 1, PSA 59.37, QED 0.33
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(Cl)cc3)=NN12
InChIKey: RDGLRJQFIWPFIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.78, ALogP 5.07, HBA 4, HBD 0, PSA 28.07, QED 0.61
Compound (SMILES): CN1CCC2(CC1)Oc1ccccc1C1CC(c3ccccc3Cl)=NN12
InChIKey: VTJAYVRBDLHSKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.88, ALogP 4.31, HBA 4, HBD 0, PSA 28.07, QED 0.75
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(O)cc2)s1
InChIKey: SJDXYOKFUIYJMJ-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.48, ALogP 4.17, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIKey: NEVXDARLCGKQEF-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 431.48, ALogP 5.48, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2ccccc2)s1
InChIKey: CTUJWOILGUOCNG-NPFVIJTESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.47, ALogP 4.6, HBA 3, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(Cl)cc3)CC21
InChIKey: COJGFLIDNHPGAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 397.91, ALogP 4.31, HBA 5, HBD 0, PSA 37.3, QED 0.76
Compound (SMILES): CCNS(=O)(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: KLYVCNNNGRBSQX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 612.58, ALogP 5.17, HBA 5, HBD 2, PSA 105.54, QED 0.38
Compound (SMILES): O=C(CN1CCc2cc(-c3ccc[nH]3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: BCSNLJDMKOJVES-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 551.56, ALogP 7.18, HBA 3, HBD 2, PSA 51.37, QED 0.34
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)o1
InChIKey: HTIFVTQSFKUCDX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 563.08, ALogP 6, HBA 8, HBD 2, PSA 106.35, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)Sc1ncnc(Nc3ccc4ncsc4c3)c1NC2
InChIKey: HCOGTSYUASNTGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.52, ALogP 4.92, HBA 9, HBD 2, PSA 81.19, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)Sc1ncnc(N(C)c3cccc(Br)c3)c1NC2
InChIKey: UCBNSQBOAUWVDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.37, ALogP 5.1, HBA 7, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): Cc1cccc(C#CCOc2ccc(C(C)C)cc2)n1
InChIKey: AAZDRULOWGVHPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 265.36, ALogP 3.94, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): Cc1cccc(C#CCOc2cccc([N+](=O)[O-])c2)n1
InChIKey: CRMGEGUBKNVCIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 268.27, ALogP 2.73, HBA 4, HBD 0, PSA 65.26, QED 0.49
Compound (SMILES): COc1ccc(OCC#Cc2cccc(C)n2)cc1
InChIKey: IBKAUQIOBRBTMT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 253.3, ALogP 2.83, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(N)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: HJPAQFKIYPGCPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 462.58, ALogP 4.18, HBA 8, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): COc1cc(Cl)ccc1C[C@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: HQACQGVVMYJUAG-MBSDFSHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 526.04, ALogP 5.94, HBA 4, HBD 1, PSA 58.8, QED 0.46
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: NOXPSSYCVQVISK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 425.7, ALogP 5.48, HBA 4, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)C2(C)C
InChIKey: PTDUBPDLRWKSBQ-ZDUSSCGKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 310.35, ALogP 3.22, HBA 4, HBD 1, PSA 67.51, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccccc3)ncc2c1
InChIKey: JRNCQPTXPIPDSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.54, ALogP 7.93, HBA 4, HBD 2, PSA 66.91, QED 0.25
Compound (SMILES): COc1cc(-n2cnc3cc(-c4cccs4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: UDSQDEMTYHHPPV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.59, ALogP 4.66, HBA 8, HBD 0, PSA 56.59, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCC3)CC2)c1
InChIKey: MAJDKJZESLYDHP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.57, ALogP 7.33, HBA 4, HBD 1, PSA 59.37, QED 0.34
Compound (SMILES): c1ccc(COc2ccc(Nc3ncnc4ccc(-c5ccco5)cc34)cc2)cc1
InChIKey: CJQVGTFFDYKCRG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 393.45, ALogP 6.21, HBA 5, HBD 1, PSA 60.18, QED 0.37
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(C#N)cc2)s1
InChIKey: LVAQPDVRSLGXBO-SXSPYAJSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.49, ALogP 4.33, HBA 4, HBD 1, PSA 64.33, QED 0.72
Compound (SMILES): COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(Br)cc3)CC21
InChIKey: WIPDQHDZVLKHHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.36, ALogP 4.42, HBA 5, HBD 0, PSA 37.3, QED 0.69
Compound (SMILES): CC1(C)Oc2ccccc2C2CC(c3ccncc3)=NN21
InChIKey: OCVGQWQRISWRCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.34, ALogP 3.36, HBA 4, HBD 0, PSA 37.72, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(F)cc(F)c2)C32CCN(CC3CC3)CC2)c1
InChIKey: AYYRWPAUJKOJLP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 526.63, ALogP 5.7, HBA 4, HBD 1, PSA 59.37, QED 0.45
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: UAEKHSFNVUOOPP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 574.72, ALogP 2.43, HBA 11, HBD 0, PSA 129.07, QED 0.27
Compound (SMILES): O=C(CN1CCc2cc(-c3ccsc3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: UGGDWDWAVIMIDR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 568.61, ALogP 7.91, HBA 4, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Br)c4)c3c2)o1
InChIKey: RRURVOSFXQLYQR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 607.53, ALogP 6.11, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)Sc1ncnc(N(C)c3cccc(Cl)c3)c1NC2
InChIKey: KQJJBBBVLYOXTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 414.92, ALogP 4.99, HBA 7, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)Sc1nc(C)nc(Nc3cccc(Br)c3)c1NC2
InChIKey: MEFKCNDTZHOSPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 459.37, ALogP 5.39, HBA 7, HBD 2, PSA 68.3, QED 0.51
Compound (SMILES): Cc1cccc(C#CCOc2ccc(Cl)c(Cl)c2)n1
InChIKey: KLNYAVJEWANGJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 292.17, ALogP 4.13, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): Cc1cccc(C#CCOc2ccc3c(c2)CCCC3)n1
InChIKey: WOFWJVKONSWFIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 277.37, ALogP 3.7, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): Cc1cccc(C#CCOc2cccnc2)n1
InChIKey: HVULWAKNHNMTTA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 2.22, HBA 3, HBD 0, PSA 35.01, QED 0.73
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: LHBCSPYLZWEXEG-HXOBKFHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 530.46, ALogP 6.59, HBA 3, HBD 1, PSA 49.57, QED 0.44
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)ccc1OCc1ccc(F)cc1F
InChIKey: QKJIBLFMNWAEPG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 392.79, ALogP 4.45, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO
InChIKey: XDUXBBDRILEIEZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) using Dabcyl-KNSTLQSGLRKE-Edan as substrate after 60 mins by FRET analysis
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 310.35, ALogP 3.22, HBA 4, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): COc1cc(-n2cnc3ccsc3c2=O)ccc1OCCN1CCCC1
InChIKey: FEVXPFVKPUAAIQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.46, ALogP 2.93, HBA 7, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)oc3c2=O)ccc1OCCN1CCCC1
InChIKey: VAUOWVXUINJCEI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.94, ALogP 4.78, HBA 7, HBD 0, PSA 69.73, QED 0.39
Compound (SMILES): CC(C)N1CCC(C2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: QPKIOUVNRZQJNY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 561.56, ALogP 7.19, HBA 4, HBD 1, PSA 59.37, QED 0.35
Compound (SMILES): COc1cc(Br)c2c3c1[C@H](CN)CCC[C@@H]3CO2
InChIKey: IKKCIFAOANLPEY-DTWKUNHWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.21, ALogP 3.16, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: GGZYPLLKVZDWHF-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.93, ALogP 5.12, HBA 3, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccccn2)s1
InChIKey: PWQBGDQAHITQKL-IPHXSNPTSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.47, ALogP 3.86, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: MZHRISKTSSXGIP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 529.46, ALogP 3.8, HBA 6, HBD 1, PSA 87.12, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: IJCDWDJDJPZXSX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.49, ALogP 3.81, HBA 7, HBD 0, PSA 76.26, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KLTHRFBUGAHCDB-SWNFZKLOSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 708.73, ALogP 3.17, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: BXSDRFZOPSIGSI-XPKRSZDKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 722.76, ALogP 3.31, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)C32CCN(CC3CC3)CC2)c1
InChIKey: DSXCGZUNWJGPCP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 559.54, ALogP 6.73, HBA 4, HBD 1, PSA 59.37, QED 0.36