lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1CC2CCC(C1)N2c1ccccc1)c1ccc(F)cc1
InChIKey: OWMYGKYXZFSRMD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 352.45, ALogP 4.14, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C(CCCN1CC2CC1CN2c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: ILSADQLMJBGMFK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.87, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ROKAKGMAWJNFEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5HT2C receptor
Measurement: Ki = 3552 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.86, ALogP 4.26, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCC1=CC2C(=O)N(N)C(SCCCN3CCN(c4ccccc4OC)CC3)=NC2S1
InChIKey: UFKHABPAUDMHQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity at 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus assessed as inhibition of 5-hydroxytryptamine-induced increase in [35S]GTPgammaS binding
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 461.66, ALogP 3, HBA 8, HBD 1, PSA 74.4, QED 0.38
Compound (SMILES): CCC1=CC2C(=O)N(N)C(SCCCN3CCN(c4ncccn4)CC3)=NC2S1
InChIKey: ABUGGQAKQLDEOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.61, ALogP 1.78, HBA 9, HBD 1, PSA 90.95, QED 0.41
Compound (SMILES): Cc1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c2c1
InChIKey: WZRDTUYSOKIWCB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1ccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc2c1
InChIKey: HWWQQYFCROUFSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1cccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc12
InChIKey: QFCVUWKZOXEBAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1cccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c12
InChIKey: ZPPSMSQFRIDOED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): COc1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c2c1
InChIKey: ZEYAXGNLTQYPRW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): Cc1ccc(C)c(CCN)c1
InChIKey: RNEFNTMBBIKOFO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 149.24, ALogP 1.8, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): C[C@H](CN)c1ccccc1
InChIKey: AXORVIZLPOGIRG-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 135.21, ALogP 1.75, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): C[C@@H](CN)c1ccccc1
InChIKey: AXORVIZLPOGIRG-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 135.21, ALogP 1.75, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: FLHCENWREGCSHY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 519.58, ALogP 2.8, HBA 7, HBD 2, PSA 137.56, QED 0.24
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: PHHHCTZAZHLGJE-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 547.63, ALogP 3.44, HBA 7, HBD 2, PSA 137.56, QED 0.22
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: WCOSWMKQOOTINK-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 408.45, ALogP 3.02, HBA 5, HBD 2, PSA 111.62, QED 0.42
Compound (SMILES): CC(=O)c1cc(OCc2ccc(Cl)c(Cl)c2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: KJXAAGWOFCACBD-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.33, ALogP 4.05, HBA 5, HBD 0, PSA 68.61, QED 0.65
Compound (SMILES): O=C([C@@H]1CCc2c(S(=O)(=O)c3ccccc3)cc(OCc3cc(F)cc(F)c3)c(=O)n21)N1CCCC1
InChIKey: UTLKVOKNHJUKSD-QFIPXVFZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.55, ALogP 3.65, HBA 6, HBD 0, PSA 85.68, QED 0.5
Compound (SMILES): O=C([C@@H]1CCc2c(S(=O)(=O)c3ccccc3)cc(OCc3ccc(C(F)(F)F)cc3)c(=O)n21)N1CCCC1
InChIKey: XOSIQOPUSDWKGW-QFIPXVFZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 546.57, ALogP 4.39, HBA 6, HBD 0, PSA 85.68, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(COc2cc(S(=O)(=O)c3ccccc3)c3n(c2=O)[C@H](C(=O)N2CCCC2)CC3)cc1
InChIKey: UNSWFBGPBVVFMZ-VWLOTQADSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 534.68, ALogP 4.67, HBA 6, HBD 0, PSA 85.68, QED 0.46
Compound (SMILES): ClCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: UEJQTBKTWJQBRN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.15, ALogP 4.2, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ncccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: RIAVBQDEEFJJTM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 503.61, ALogP 5.37, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4ccc5cnccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: FSYHXNXAVQZWOZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 503.61, ALogP 5.37, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5cc4C(=O)O)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: WEQDOHSPVTYEAY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 546.63, ALogP 5.67, HBA 6, HBD 1, PSA 87.9, QED 0.3
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: GMFACWQHWZZYKU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 546.63, ALogP 5.67, HBA 6, HBD 1, PSA 87.9, QED 0.3
Compound (SMILES): COc1ccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: ZSHKANBXBCCHOW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.62, ALogP 5.97, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccco2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BKWXTFBEQWOLSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.44, ALogP 4.65, HBA 3, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: HNOVOESCCUJDRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated ATF2 phosphorylation by TR-FRET assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.44, ALogP 4.65, HBA 3, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cccs2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: DSCOLKAXAZBGGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.51, ALogP 5.12, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2ccsc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: SVQKAPVZTZLTSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 390.51, ALogP 5.12, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2ccno2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: DEGRMENUSQEWHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.43, ALogP 4.04, HBA 4, HBD 2, PSA 84.23, QED 0.68
Compound (SMILES): NCC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: FFFBBNAJWOIWSO-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.49, ALogP 4.39, HBA 5, HBD 3, PSA 102.04, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CCN)c2)c(F)c1
InChIKey: PMPNMVPNCOKRPH-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 603.6, ALogP 4.32, HBA 7, HBD 3, PSA 136.18, QED 0.24
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1
InChIKey: OPEFBQNDWAJEEH-INIZCTEOSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 603.6, ALogP 4.32, HBA 7, HBD 3, PSA 136.18, QED 0.26
Compound (SMILES): C[C@@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1
InChIKey: OPEFBQNDWAJEEH-MRXNPFEDSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 603.6, ALogP 4.32, HBA 7, HBD 3, PSA 136.18, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1
InChIKey: UAIHUXOSHTWSJE-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 617.62, ALogP 4.71, HBA 7, HBD 3, PSA 136.18, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)C(N)C(F)(F)F)c2)c(F)c1
InChIKey: HNCNOPJSIFXLIE-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 657.57, ALogP 4.86, HBA 7, HBD 3, PSA 136.18, QED 0.23
Compound (SMILES): CNCC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1
InChIKey: SBTUGPDRXPPQIM-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 603.6, ALogP 4.19, HBA 7, HBD 3, PSA 122.19, QED 0.25
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccccc2)c1
InChIKey: AJJLVHLACKDILE-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 431.42, ALogP 3.11, HBA 5, HBD 3, PSA 102.04, QED 0.56
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N(C)Cc2ccccc2)c1
InChIKey: PTUZCWFPYBXMJC-HNNXBMFYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 459.47, ALogP 3.13, HBA 5, HBD 2, PSA 93.25, QED 0.57
Compound (SMILES): C[N+](C)(C)c1cc(O)cc(OCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIKey: SAZKMBGTTWSMHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 376.5, ALogP 3.34, HBA 4, HBD 2, PSA 58.92, QED 0.55
Compound (SMILES): C[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIKey: NNQQOIZVYPGQJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 390.52, ALogP 3.73, HBA 4, HBD 2, PSA 58.92, QED 0.51
Compound (SMILES): Cc1c(C)c2ccc(OCCCOc3cc(O)cc([N+](C)(C)C)c3)cc2oc1=O.[I-]
InChIKey: ANOBKSRPWWJDLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 398.48, ALogP 4.16, HBA 5, HBD 1, PSA 68.9, QED 0.37
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)c(C(C)=O)c(=O)c2c(OC)c1OC
InChIKey: JPJCTLVTPRIYIC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.36, ALogP 3.1, HBA 8, HBD 2, PSA 115.43, QED 0.51
Compound (SMILES): COc1cc2oc(-c3ccc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)cc(=O)c2c(O)c1OC
InChIKey: GLTCTFBPNQJRQT-PBTMSNHXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 8203.52 nM (pChEMBL 5.090000152587891)
Descriptors: MW 492.43, ALogP 0.07, HBA 12, HBD 6, PSA 188.51, QED 0.27
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)ccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DESCMBTYIJAXJU-ANHOVEHDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 506.46, ALogP 0.37, HBA 12, HBD 5, PSA 177.51, QED 0.3
Compound (SMILES): COc1cc2oc(-c3ccc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC
InChIKey: RETJLKUBHXTIGH-PBTMSNHXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 476.43, ALogP 0.36, HBA 11, HBD 5, PSA 168.28, QED 0.33
Compound (SMILES): O=C(CCCN1C2CCC1CC(O)(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: CPDKHEPGGZULPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.46, ALogP 4.3, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): COc1cccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc12
InChIKey: PIVGGMBOWQDOKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: XXLZFTAERDLUAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccc(F)cc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: GTXKLRFKMWCBRL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2cc(F)ccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: LKAZFPWWTLHHFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2c(F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: KXXANGOYPBGNGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CC(C)(CN)c1ccccc1
InChIKey: CWSGTPMVOJFVIF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 149.24, ALogP 1.92, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC(C)C(CN)c1ccccc1
InChIKey: VDMAQVANUGNDOM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 163.26, ALogP 2.38, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): CNCCc1ccccc1F
InChIKey: VGGRQNLAMNVBOA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 153.2, ALogP 1.59, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CN(C)CCc1ccccc1F
InChIKey: RMUGOUWYCDOTBV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 167.23, ALogP 1.93, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: REUKAAAAEHWGGM-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 561.66, ALogP 3.83, HBA 7, HBD 2, PSA 137.56, QED 0.21
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccc(Cl)cc3)cccc2n1Cc1ccccc1
InChIKey: NEKABPAXFRKJLZ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 582.08, ALogP 4.09, HBA 7, HBD 2, PSA 137.56, QED 0.2
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc2n1Cc1ccccc1
InChIKey: ZDRAJOWELBZRAQ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.08, ALogP 4.09, HBA 7, HBD 2, PSA 137.56, QED 0.2
Compound (SMILES): CC(=O)c1cc(OCc2ccc(F)cc2)c(=O)n2c1CC[C@H]2C(=O)n1cccc1
InChIKey: REDORWJMNQHJFN-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.4, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.62
Compound (SMILES): O=C([C@@H]1CCc2ccc(OCc3ccc(F)cc3)c(=O)n21)N1CCCC1
InChIKey: MNUQLNVJBALNLL-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.4, ALogP 2.68, HBA 4, HBD 0, PSA 51.54, QED 0.85
Compound (SMILES): O=C([C@@H]1CCc2ccc(OCc3cc(F)cc(F)c3)c(=O)n21)N1CCCC1
InChIKey: ZFAHXOOMMUMEGC-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.39, ALogP 2.82, HBA 4, HBD 0, PSA 51.54, QED 0.83
Compound (SMILES): O=C([C@@H]1CCc2ccc(OCc3ccc(F)c(F)c3)c(=O)n21)N1CCCC1
InChIKey: LDMKUUHINUPMHX-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.39, ALogP 2.82, HBA 4, HBD 0, PSA 51.54, QED 0.83
Compound (SMILES): O=C([C@@H]1CCc2ccc(OCc3cc(F)ccc3F)c(=O)n21)N1CCCC1
InChIKey: SDCUZKWKTMRTGO-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 374.39, ALogP 2.82, HBA 4, HBD 0, PSA 51.54, QED 0.83
Compound (SMILES): CCc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: LUPBYWQGCMEXAL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 500.65, ALogP 6.53, HBA 4, HBD 0, PSA 41.37, QED 0.28
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2cccc(O)c2)cc1
InChIKey: LNGLYCRNFZVESN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 488.59, ALogP 5.67, HBA 5, HBD 1, PSA 61.6, QED 0.35
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: GBOJNHODCBZAKX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 516.65, ALogP 6.36, HBA 5, HBD 0, PSA 50.6, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1
InChIKey: OWCVMHLOTDGPGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 395.46, ALogP 4.68, HBA 3, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)cc2)cc1
InChIKey: MKOFLNWEPYSITR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.48, ALogP 4.82, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)cc2)c1
InChIKey: WSAOLOSMIWRBAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.51, ALogP 4.49, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1
InChIKey: ZTQFQKCRDJZKIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.59, ALogP 3.86, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: GMDYTHKRAOIPNR-GJZGRUSLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.47, ALogP 3.35, HBA 5, HBD 3, PSA 102.04, QED 0.5
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: GMDYTHKRAOIPNR-LSDHHAIUSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.47, ALogP 3.35, HBA 5, HBD 3, PSA 102.04, QED 0.5
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCCc2ccccc2)c1
InChIKey: JZWAUNQACIOFKX-HNNXBMFYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.47, ALogP 2.83, HBA 5, HBD 3, PSA 102.04, QED 0.48
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCCCC2)c1
InChIKey: NKOMRRKYMQHPBI-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 437.47, ALogP 2.92, HBA 5, HBD 3, PSA 102.04, QED 0.65
Compound (SMILES): Cc1c(C)c2ccc(OCCCCOc3cc(O)cc([N+](C)(C)C)c3)cc2oc1=O.[I-]
InChIKey: WVUYESXWTDNQAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.51, ALogP 4.55, HBA 5, HBD 1, PSA 68.9, QED 0.33
Compound (SMILES): C[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)Cc3ccccc3)c2)c1.[I-].[I-]
InChIKey: DORRWDNLISWQKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 466.62, ALogP 5.3, HBA 4, HBD 2, PSA 58.92, QED 0.3
Compound (SMILES): C[N+](C)(C)c1cccc(OCCCCOc2cccc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIKey: IZQBKMCYRLYOQK-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.53, ALogP 4.32, HBA 2, HBD 0, PSA 18.46, QED 0.49
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)ccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZSAJLBLZRADOLX-GKARDXTASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 522.46, ALogP 0.08, HBA 13, HBD 6, PSA 197.74, QED 0.24
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3o2)ccc1O
InChIKey: QSLQKIQXZKDLIH-GKARDXTASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 522.46, ALogP 0.08, HBA 13, HBD 6, PSA 197.74, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1OC
InChIKey: QCOSAYZZNVASNN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: MVKKLGNVARQKRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 374.89, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(CCCN1C2CCC1CN(c1ccc(Cl)cc1)CC2)c1ccc(F)cc1
InChIKey: YWOYXYWGFUHWBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 178.4 nM (pChEMBL 6.75)
Descriptors: MW 400.93, ALogP 5.19, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): COCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: NQMQUTOJGGAARG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of mouse COX1 in mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.49, ALogP 4.05, HBA 4, HBD 0, PSA 48.3, QED 0.66
Compound (SMILES): COCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIKey: UBIIPLVJLRUEQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of mouse COX1 in mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.48, ALogP 5.06, HBA 4, HBD 0, PSA 48.3, QED 0.54
Compound (SMILES): COCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: WVSCJHNPJSMDST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of mouse COX1 in mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.48, ALogP 4.18, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): CCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: VOSCXHURCBXFON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of mouse COX1 in mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.51, ALogP 4.44, HBA 4, HBD 0, PSA 48.3, QED 0.57
Compound (SMILES): CCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIKey: KTEYJBNCXYMANR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of mouse COX1 in mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 5.45, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): Cc1nc2cccc(Cl)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: JISOFTQQKHABJH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.4062 nM (pChEMBL 9.390000343322754)
Descriptors: MW 397.91, ALogP 4.21, HBA 5, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: KOIGSMNZEUZGPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.3125 nM (pChEMBL 9.510000228881836)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: OBUQQSWVYWHDKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: DDDZBLNULGDPGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in HEK293 cells coexpressed with CRE-beta-lactamase
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CNCCc1cccc(F)c1
InChIKey: RDKFMYLRDJVSJU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 153.2, ALogP 1.59, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CN(C)CCc1cccc(F)c1
InChIKey: ZXRFTQNOESGYCM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 167.23, ALogP 1.93, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CNCCc1ccc(F)cc1
InChIKey: NCBPDSPIVAMJIT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 153.2, ALogP 1.59, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CN(C)CCc1ccc(F)cc1
InChIKey: JADXOJJQSYBMLW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 167.23, ALogP 1.93, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CNCCc1ccccc1Cl
InChIKey: DTJKAALGEAHUIV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 169.66, ALogP 2.1, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CN(C)CCc1ccccc1Cl
InChIKey: NCJUMHFWIRWDBF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 183.68, ALogP 2.44, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CNCCc1ccc(Cl)cc1
InChIKey: VCSUCPDSYSXLEX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 169.66, ALogP 2.1, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CNCCc1ccccc1Br
InChIKey: PBWMDNDMVICFTB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 214.11, ALogP 2.21, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)CCc1ccccc1Br
InChIKey: CEQDOZNXFWUMTG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 228.13, ALogP 2.55, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3Cl)cccc2n1Cc1ccccc1
InChIKey: NMRIUEUEHVWGHG-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 582.08, ALogP 4.09, HBA 7, HBD 2, PSA 137.56, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)COc2cccc3c2c(C(=O)C(N)=O)c(CC(C)C)n3Cc2ccccc2)cc1
InChIKey: YMUFXZNYZHNSOE-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 561.66, ALogP 3.75, HBA 7, HBD 2, PSA 137.56, QED 0.21
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)COc1cccc2c1c(C(=O)C(N)=O)c(CC(C)C)n2Cc1ccccc1
InChIKey: ALJJMKCAOSCZMO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 561.66, ALogP 3.75, HBA 7, HBD 2, PSA 137.56, QED 0.21
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)cccc2n1Cc1ccccc1
InChIKey: RHHCKMCAMXVDHH-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 615.63, ALogP 4.46, HBA 7, HBD 2, PSA 137.56, QED 0.19
Compound (SMILES): O=C([C@@H]1CCc2ccc(OCc3ccc(C(F)(F)F)cc3)c(=O)n21)N1CCCC1
InChIKey: ZXKNONXNPUUWDO-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.4, ALogP 3.56, HBA 4, HBD 0, PSA 51.54, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc3n(c2=O)[C@H](C(=O)N2CCCC2)CC3)cc1
InChIKey: NSDXSTZNWXYXSI-FQEVSTJZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.52, ALogP 3.83, HBA 4, HBD 0, PSA 51.54, QED 0.79
Compound (SMILES): O=C([C@@H]1CCc2ccc(OCc3ccc(F)cc3F)c(=O)n21)N1CCCC1
InChIKey: UUZOHGFUOOMUKB-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.39, ALogP 2.82, HBA 4, HBD 0, PSA 51.54, QED 0.83
Compound (SMILES): CC(=O)c1cc(OCCc2ccccc2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: JCLRXPJHHLXVFG-FQEVSTJZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.47, ALogP 2.78, HBA 5, HBD 0, PSA 68.61, QED 0.71
Compound (SMILES): CC(=O)c1cc(OCCc2ccc(F)cc2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: TZIGPZUHLMTNGI-FQEVSTJZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.46, ALogP 2.92, HBA 5, HBD 0, PSA 68.61, QED 0.68
Compound (SMILES): CCCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: RSZANKIEASGTQA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 530.67, ALogP 6.75, HBA 5, HBD 0, PSA 50.6, QED 0.23
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2cccc(OC(C)C)c2)cc1
InChIKey: BXYVSADCGZSZPK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 530.67, ALogP 6.75, HBA 5, HBD 0, PSA 50.6, QED 0.24