lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1
InChIKey: PMNXVLOADVXDDY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 528.63, ALogP 5.35, HBA 8, HBD 2, PSA 106.35, QED 0.22
Compound (SMILES): COc1cc(CC(C)C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)ccc1Cl
InChIKey: YIUVYPLGMPCBAC-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 526.04, ALogP 5.94, HBA 4, HBD 1, PSA 58.8, QED 0.46
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: CKYBCMOIKHZIMK-VXLWULRPSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.46, ALogP 6.59, HBA 3, HBD 1, PSA 49.57, QED 0.44
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1Cl
InChIKey: NKARCIYVXKTTNZ-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 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 435.71, ALogP 4.93, HBA 4, HBD 1, PSA 64.35, QED 0.6
Compound (SMILES): COc1ccccc1COc1ccc(Br)cc1Cn1nc(C(=O)O)cc1C
InChIKey: DZOLIOOSQOWBAR-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 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.29, ALogP 4.29, HBA 5, HBD 1, PSA 73.58, QED 0.6
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZUMUOUAXROXUAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 537.25, ALogP 6.32, HBA 4, HBD 1, PSA 64.35, QED 0.37
Compound (SMILES): Cc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: LZNRFDNXLDVLHG-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 281.14, ALogP -0.67, HBA 3, HBD 3, PSA 121.77, QED 0.5
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccccc4Cl)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: JWOQCTDYQSXXEP-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.01, ALogP 5.25, HBA 7, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccncc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: YPFMQYBPSYNLRW-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.55, ALogP 3.99, HBA 8, HBD 0, PSA 69.48, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1S)NCNS2(=O)=O
InChIKey: GODDFNDSOAANHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 295.37, ALogP -0.72, HBA 6, HBD 4, PSA 118.36, QED 0.51
Compound (SMILES): CSc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NCN2
InChIKey: LBJQTEKVLPSHMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 309.39, ALogP -0.28, HBA 6, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): CC(C)CSc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NCN2
InChIKey: PSHQSUDFAALNLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.48, ALogP 0.74, HBA 6, HBD 3, PSA 118.36, QED 0.69
Compound (SMILES): CN(C)c1cccc(-c2ccc([C@@H](O)[C@H]3[C@@H](c4ccccc4)CC(=O)N3C)s2)c1
InChIKey: SLQYUWHHNUTLNY-CTUHWIOQSA-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 406.55, ALogP 4.53, HBA 4, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2cccc(C(=O)O)c2)s1
InChIKey: WPUSCANMHKDXOC-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.49, ALogP 4.16, HBA 4, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): [O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(F)c5)c4c3)o2)CC1
InChIKey: QLLLIGGXRUNRDR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 542.64, ALogP 5.92, HBA 7, HBD 1, PSA 86.48, QED 0.24
Compound (SMILES): COc1ccc([C@H]2CC(=O)N(C)[C@H]2[C@H](O)c2ccc(-c3ccccc3)s2)cc1
InChIKey: MDQQUBAQMRNVER-SXSPYAJSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.51, ALogP 4.47, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: JJFUKUWAIIHMHH-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.47, ALogP 4.6, HBA 3, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): CC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: QJLGVGZUORHJII-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 547.49, ALogP 5.87, HBA 4, HBD 1, PSA 76.44, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)c1cccs1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MLDAHNABORMCIW-UMVYAPTFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 678.71, ALogP 3.68, HBA 9, HBD 7, PSA 204.96, QED 0.06
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccc(C)cc1C1CC(c3ccc(F)cc3)=NN12
InChIKey: IDLXPKBYXJMPNU-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 393.51, ALogP 4.88, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN(Cc3cncn3C)c3ccc(C#N)cc3)Cc3ccccc3)cccc12
InChIKey: PLJBZEPECJYWNJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 578.74, ALogP 5.41, HBA 7, HBD 0, PSA 85.47, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SJFIUCGXOKWMTA-MZXRPKKJSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 730.8, ALogP 4.38, HBA 8, HBD 7, PSA 204.96, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: QLYDPNJBQLKSJW-NJIWFKEJSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 738.76, ALogP 3.18, HBA 10, HBD 7, PSA 231.26, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SCFDAWOKUNONKP-XJACLPGGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 787.63, ALogP 3.93, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QDCFZMDANJYLAS-NJIWFKEJSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 733.74, ALogP 3.04, HBA 10, HBD 7, PSA 245.82, QED 0.05
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: SDPSFSZQPDHRKL-CFLSSUJWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 495.54, ALogP -0.99, HBA 9, HBD 3, PSA 159.18, QED 0.45
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ANODMOSBERNBFW-CJUKTHODSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.49, ALogP -1.66, HBA 9, HBD 3, PSA 172.07, QED 0.41
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-n3cccc3)cc2)c1
InChIKey: ZLSUFGRBWKQUQB-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 554.68, ALogP 3.71, HBA 9, HBD 0, PSA 104.98, QED 0.25
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)cc4)c3c2)o1
InChIKey: RZEMPBRXCDBLDH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 546.62, ALogP 5.49, HBA 8, HBD 2, PSA 106.35, QED 0.21
Compound (SMILES): Cc1ccc(CC(C)C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)c(C)c1
InChIKey: WQWYZEABOSKYSV-QBGQUKIHSA-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 489.63, ALogP 5.9, HBA 3, HBD 1, PSA 49.57, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(C(F)(F)F)cc1
InChIKey: BRNLGNMUIVCUED-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 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 469.26, ALogP 5.3, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1c(F)cccc1F
InChIKey: MBOOYYNGNHOKNT-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 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 437.24, ALogP 4.56, HBA 4, HBD 1, PSA 64.35, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N)ncc2c1
InChIKey: DXLSIJUGUJXUIP-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 436.44, ALogP 5.77, HBA 4, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): COC(=O)c1cncc(OCC#Cc2cccc(C)n2)c1
InChIKey: DMHNTPJBZAHQGU-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 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 282.3, ALogP 2, HBA 5, HBD 0, PSA 61.31, QED 0.64
Compound (SMILES): COc1cc(-n2cnc3cc(-c4cccnc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: VYJJKOZBWCRJAE-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.55, ALogP 3.99, HBA 8, HBD 0, PSA 69.48, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: UTVABCSMEKUFLJ-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): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4C)ccc3C)ccc2n1
InChIKey: VTKMDZCBBTUOHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 450.46, ALogP 6.23, HBA 4, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1SSc1cc3c(cc1S(N)(=O)=O)S(=O)(=O)NCN3)NCNS2(=O)=O
InChIKey: IOCNTZMEFCTTTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 588.72, ALogP -0.9, HBA 12, HBD 6, PSA 236.72, QED 0.23
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCCCC3)CC2)c1
InChIKey: XNQJWPUOMWMKRZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 601.62, ALogP 8.11, HBA 4, HBD 1, PSA 59.37, QED 0.31
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccccc3Cl)=NN12
InChIKey: HPWJZRONDPQFTE-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 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 446.78, ALogP 5.07, HBA 4, HBD 0, PSA 28.07, QED 0.61
Compound (SMILES): COc1ccccc1C1=NN2C(C1)c1cc(Br)ccc1OC21CCN(C)CC1
InChIKey: FXHJPAYQNLCTQC-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 442.36, ALogP 4.42, HBA 5, HBD 0, PSA 37.3, QED 0.69
Compound (SMILES): [O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(Cl)c5)c4c3)o2)CC1
InChIKey: BDCAOKLPNVNFEL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 559.09, ALogP 6.43, HBA 7, HBD 1, PSA 86.48, QED 0.22
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: KGHQISWDCXQGHL-NPFVIJTESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.46, ALogP 4.74, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2cccnc2)s1
InChIKey: GGJVIKJRBHCNKM-MAODMQOUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.47, ALogP 3.86, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccc(F)cc1C1CC(c3ccc(F)cc3)=NN12
InChIKey: DQFDCTHXHPOSPZ-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.47, ALogP 4.71, HBA 4, HBD 0, PSA 28.07, QED 0.75
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccc(Cl)cc1C1CC(c3ccc(F)cc3)=NN12
InChIKey: UHFRRFCLRIADKD-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.92, ALogP 5.22, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(F)c(Cl)c2)C32CCN(CC3CC3)CC2)c1
InChIKey: HHMDBRYPIRHFFS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 543.09, ALogP 6.22, HBA 4, HBD 1, PSA 59.37, QED 0.4
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: IJEMUOZOHBMZSW-ASCMOBCVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.51, ALogP -1.05, HBA 8, HBD 3, PSA 159.18, QED 0.45
Compound (SMILES): Cc1ccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cc1
InChIKey: YFMNOAQQYQDPRP-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): O=C(CN1CCc2cc(-c3ccncc3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: XSLYYJWTXUSRQA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 563.57, ALogP 7.25, HBA 4, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: WJESDQIKPBXDNO-YLQNXEDKSA-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 467.57, ALogP 6.99, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC[C@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: WJESDQIKPBXDNO-ZFGDHOEWSA-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 467.57, ALogP 6.99, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
InChIKey: XNBYETXMULNTPG-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 555.64, ALogP -0.88, HBA 7, HBD 8, PSA 235.25, QED 0.07
Compound (SMILES): O=C(O)c1ccnn1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: OLYFTVHLRHYLCV-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 < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.23, ALogP 3.97, HBA 4, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc(Br)c1
InChIKey: NZZPOOOJDRHMCD-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 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.16, ALogP 5.04, HBA 4, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc(Cl)c1
InChIKey: XUBYJWPTNIAGSN-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 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.71, ALogP 4.93, HBA 4, HBD 1, PSA 64.35, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: DVRSTRMZTAPMKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 535.57, ALogP 5.62, HBA 6, HBD 2, PSA 79.38, QED 0.32
Compound (SMILES): Cc1cccc(C#CCOc2cc(O)nc3ccccc23)n1
InChIKey: FIRCGTAVXKWHDG-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 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 290.32, ALogP 3.07, HBA 4, HBD 1, PSA 55.24, QED 0.74
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccsc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: PBQYTMOWGHUEFV-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.59, ALogP 4.66, HBA 8, HBD 0, PSA 56.59, QED 0.41
Compound (SMILES): O=C(CCCN1CCC2(C=Cc3ccccc32)CC1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VQLQJJXLQREOJT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 496.5, ALogP 6.18, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): C[C@H]1CN(CCCC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@]12C=Cc1ccccc12
InChIKey: XPRHLFWRKKPHTO-BVZFJXPGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 510.52, ALogP 6.43, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC(=O)N1CCC(C2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: JRWYVJHQUYCIQI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 561.51, ALogP 6.33, HBA 4, HBD 1, PSA 76.44, QED 0.4
Compound (SMILES): COc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC32CCN(C)CC2)cc1
InChIKey: BJPYVAWHEINQAO-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 442.36, ALogP 4.42, HBA 5, HBD 0, PSA 37.3, QED 0.69
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccccc3OC(F)F)=NN12
InChIKey: JDWRESMQWLJNBI-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 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478.34, ALogP 5.02, HBA 5, HBD 0, PSA 37.3, QED 0.62
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2cccnc2)s1
InChIKey: ANECZFSQWGGBGJ-IPHXSNPTSA-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 382.46, ALogP 4, HBA 4, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIKey: HSIRMAVTZOFUEE-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.55, ALogP 3.63, HBA 5, HBD 1, PSA 74.68, QED 0.67
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(F)cc3)=NN12
InChIKey: HCPSFARKPCRFOB-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 458.38, ALogP 5.33, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccccc1C1CC(c3ccccc3Cl)=NN12
InChIKey: AOXXLSYBPYSIPW-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.93, ALogP 5.09, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(Cl)cc2)C32CCN(CC3CC3)CC2)c1
InChIKey: LVZIUKMOXYZPLN-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 525.1, ALogP 6.08, HBA 4, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccn2)c1
InChIKey: MRIVPRZNMCCALI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 490.59, ALogP 2.32, HBA 9, HBD 0, PSA 112.94, QED 0.34
Compound (SMILES): O=C(CN1CCc2cc(-c3cccnc3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: RTIVWDSFWBAUKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 563.57, ALogP 7.25, HBA 4, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: MNBBOJJMNVMVEB-CWAVIJBDSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.54, ALogP 6.6, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCC[C@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: MNBBOJJMNVMVEB-LMIIKYDLSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.54, ALogP 6.6, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): O=C(O)c1cnn(Cc2cc(Br)ccc2OCc2ccccc2)c1
InChIKey: DHCOHFJTLPLTHZ-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 < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.23, ALogP 3.97, HBA 4, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): O=C(O)c1cn(Cc2cc(Br)ccc2OCc2ccccc2)cn1
InChIKey: DBYFXAZRZVNTSI-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 < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.23, ALogP 3.97, HBA 4, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): O=C(O)c1cn(Cc2cc(Br)ccc2OCc2ccccc2)nn1
InChIKey: UFWAQOHKXWINQV-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 < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.22, ALogP 3.37, HBA 5, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): O=P([O-])(O)C(C[n+]1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: YNIQAMZEPVIPDG-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.21, ALogP 0.69, HBA 3, HBD 3, PSA 121.77, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: HQMQBWSLPHAVOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 549.6, ALogP 5.93, HBA 6, HBD 2, PSA 79.38, QED 0.3
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)CC(C)C)c1
InChIKey: RZLPZBLBQNNVLZ-YKSBVNFPSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.05, ALogP 5.22, HBA 3, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](N)CC(C)C)c1
InChIKey: BFVSBAGPDMVJCF-BWKNWUBXSA-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 456.07, ALogP 5.53, HBA 3, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): O=P([O-])(O)C(C[n+]1cccc(Br)c1)P(=O)(O)O
InChIKey: DUNOSMVKFODNHJ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.01, ALogP -0.21, HBA 3, HBD 3, PSA 121.77, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CC3)ncc2c1
InChIKey: IZZSAERQBCCMSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 476.5, ALogP 6.76, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCC(C2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: CEAIHMRPVZRVTA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 597.57, ALogP 5.74, HBA 5, HBD 1, PSA 93.51, QED 0.39
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccccc2)s1
InChIKey: OYFCHBMDEACELF-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.48, ALogP 4.46, HBA 3, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): O=S(=O)(CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(C(F)(F)F)c4)c3c2)o1)c1ccccn1
InChIKey: NXQXZOZVAHCESP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 677.68, ALogP 7.33, HBA 9, HBD 2, PSA 119.24, QED 0.1
Compound (SMILES): Cn1ccnc1S(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(C(F)(F)F)c4)c3c2)o1
InChIKey: AZDCMGDGNHSVCZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 680.68, ALogP 6.67, HBA 10, HBD 2, PSA 124.17, QED 0.11
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(OC(F)F)cc3)=NN12
InChIKey: SDRHFZWQSGSKDH-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 478.34, ALogP 5.02, HBA 5, HBD 0, PSA 37.3, QED 0.62
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(Cl)c(Cl)c3)=NN12
InChIKey: OSMIARPOUGEAAF-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 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 481.22, ALogP 5.72, HBA 4, HBD 0, PSA 28.07, QED 0.52
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIKey: YLJLDGJNPAMFFR-NPFVIJTESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.54, ALogP 3.77, HBA 5, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: LXPNGLWIJUJZMM-NLSFWIRASA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.5, ALogP 4.61, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): Clc1ccc(C2=NN3C(C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: RAQSTIMHJILCDJ-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 443.98, ALogP 5.88, HBA 4, HBD 0, PSA 28.07, QED 0.51
Compound (SMILES): c1ccc(CCN2CCC3(CC2)Oc2ccccc2C2CC(c4ccncc4)=NN23)cc1
InChIKey: UDGRDEHNLPZGFP-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.55, ALogP 4.66, HBA 5, HBD 0, PSA 40.96, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cccc(Cl)c2)C32CCN(CC3CC3)CC2)c1
InChIKey: FZYLVZYZMWYGCH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 525.1, ALogP 6.08, HBA 4, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccncc2)c1
InChIKey: ZIVKXFKRGMYNGB-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.59, ALogP 2.32, HBA 9, HBD 0, PSA 112.94, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(C#N)c2)c1
InChIKey: VRYFSXIIADGQNU-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): O=C([O-])COc1cccc(CN2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: CGJLVAQLVZMIRX-GJFSDDNBSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.53, ALogP 5.81, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): O=C([O-])COc1cccc(CN2CCC[C@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: CGJLVAQLVZMIRX-JIDHJSLPSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.53, ALogP 5.81, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: XBECMWNKXTURNS-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 = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 470.15, ALogP 5.59, HBA 4, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIKey: XUUCQRYDAYSQOX-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 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 437.24, ALogP 4.56, HBA 4, HBD 1, PSA 64.35, QED 0.61
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: MMJHUKOMQZXIPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.45, ALogP 6.31, HBA 4, HBD 3, PSA 78.94, QED 0.34
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(C#N)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: SOLJOKXUPUYCNJ-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.57, ALogP 4.47, HBA 8, HBD 0, PSA 80.38, QED 0.39
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(S(C)(=O)=O)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: GLQZRZPNHCBHHF-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 525.65, ALogP 4, HBA 9, HBD 0, PSA 90.73, QED 0.34
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](N)CC(C)C)c1
InChIKey: PKHMIICESDNHAH-DVECYGJZSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.04, ALogP 5.36, HBA 3, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)CC(C)C)CC1
InChIKey: OXCSYBCGVPSTJH-YKSBVNFPSA-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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 472.07, ALogP 5.23, HBA 4, HBD 1, PSA 58.8, QED 0.57
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1cc(-c2ccccc2)cs1
InChIKey: RSARQFHJBXZTLW-STZQEDGTSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 363.48, ALogP 4.46, HBA 3, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): Cc1cc(-c2ccccc2)c([C@@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)s1
InChIKey: FUQRJCDBMGJLIG-QIJUGHKUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 377.51, ALogP 4.77, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): COc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC32CCN(C)CC2)cc1OC
InChIKey: UUFKTSTWJCGRDH-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 472.38, ALogP 4.43, HBA 6, HBD 0, PSA 46.53, QED 0.66
Compound (SMILES): CS(=O)(=O)CCOCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: RMPVKBBFQRDYJT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 582.05, ALogP 6.57, HBA 8, HBD 1, PSA 103.55, QED 0.17
Compound (SMILES): COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIKey: QJMUHGMLZFKPLG-NLSFWIRASA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.57, ALogP 3.64, HBA 6, HBD 1, PSA 83.91, QED 0.61
Compound (SMILES): COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: AOWOTPRAOFUJLY-NLSFWIRASA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.02, ALogP 4.29, HBA 6, HBD 1, PSA 83.91, QED 0.56
Compound (SMILES): CCN1CCC2(CC1)Oc1ccccc1C1CC(c3ccncc3)=NN12
InChIKey: ZKPPVHCDRPSISC-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.45, ALogP 3.44, HBA 5, HBD 0, PSA 40.96, QED 0.83
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(F)c(F)c2)C32CCN(CC3CC3)CC2)c1
InChIKey: ARHDCINBJDYVNK-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 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)Cc2ccc(C#N)cc2)c1
InChIKey: UTULHUYCFSMXCU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): COc1cc(Br)c(OC)c2c1[C@H](CN)C2
InChIKey: MPBCKKVERDTCEL-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): COc1cc(Br)c(OC)c2c1[C@@H](CN)C2
InChIKey: MPBCKKVERDTCEL-ZCFIWIBFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: UGDWXMZIVFEKQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 440.4, ALogP 5.6, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): CNc1ncc2cc(-c3cc(Nc4nc5cc(C(F)(F)F)ccc5[nH]4)ccc3C)ccc2n1
InChIKey: XDGHTBHPIPZHLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 448.45, ALogP 6.29, HBA 5, HBD 3, PSA 78.52, QED 0.3
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)ncc2c1
InChIKey: RAWAQXBVMDKSIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc([N+](=O)[O-])cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: IBXJGIQBCPHCPS-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.56, ALogP 4.51, HBA 9, HBD 0, PSA 99.73, QED 0.26
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(NC(C)=O)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: BNUDIJREBYJXML-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 504.61, ALogP 4.56, HBA 8, HBD 1, PSA 85.69, QED 0.38