lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CCC(c2cccc(F)c2)C1
InChIKey: XZFMVOXGVHVWCF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.5, ALogP 3.71, HBA 6, HBD 3, PSA 117.34, QED 0.49
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2ccc(F)c(F)c2)ccc1OCCN1CCOCC1
InChIKey: JFDDZUJAURQELQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.47, ALogP 3.33, HBA 6, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1
InChIKey: ZEOQUKRCASTCFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 3.06, HBA 7, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1
InChIKey: UQTDTHGIIVZRES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.48, ALogP 3.17, HBA 6, HBD 2, PSA 88.49, QED 0.53
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1
InChIKey: CAFYZCZCHHPSHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 521.93, ALogP 3.82, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(N(C)C)nn1
InChIKey: GSJZJSKPVRTPMA-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 441.58, ALogP 4.28, HBA 7, HBD 0, PSA 62.97, QED 0.45
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(Cl)c(Cl)c1
InChIKey: PPHJOGOEUDGEOR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 465.43, ALogP 6.73, HBA 4, HBD 0, PSA 33.95, QED 0.33
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccncc4[nH]3)c3ccccc23)n1
InChIKey: QHQWGJPISLNJMT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 460.5, ALogP 5.54, HBA 8, HBD 3, PSA 113.53, QED 0.3
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(CNC(C)=O)cc3)n2)s1
InChIKey: VEJCMMPVTMQFME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.49, ALogP 3.72, HBA 7, HBD 3, PSA 91.83, QED 0.58
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: WIFHQQKDNLBDGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.48, ALogP 3.8, HBA 7, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KLIUCXHHFFVGMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.53, HBA 8, HBD 2, PSA 75.2, QED 0.7
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KBXAGBWPAVTLBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 3.92, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)cc2)cc1
InChIKey: FTPAKCBSUUBRFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.48, ALogP 4.88, HBA 2, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)nc2)cc1
InChIKey: UPVXJFQSDLKQRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.47, ALogP 4.28, HBA 3, HBD 2, PSA 57.26, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccn2)cc1
InChIKey: MMXFWZCBTFHARB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.48, ALogP 4.14, HBA 3, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)nc1
InChIKey: FWCCJDYYJWWQOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.48, ALogP 4.14, HBA 3, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
InChIKey: HCBWAWNFHVHMOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.51, ALogP 4.14, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: OOBVFAPEUYZCPP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.48, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccccc1
InChIKey: VJOBZFNFYPDFML-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.5, ALogP 6.65, HBA 4, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)cc1
InChIKey: GXDVOEBCFUAPIE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.61, ALogP 7.95, HBA 4, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c(C(C)C)c1
InChIKey: LLVIFFLKXVFNND-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.74, ALogP 10.02, HBA 4, HBD 1, PSA 63.99, QED 0.17
Compound (SMILES): CC(C)=CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: RQEOXWSSPSXTMO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 449.54, ALogP 3.54, HBA 6, HBD 3, PSA 127.07, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)C4CCCC4)cc2CC3)cc1
InChIKey: DYWJQCINNODPCV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.56, ALogP 3.76, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: RWLKOGVBOMMSBN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 437.53, ALogP 3.23, HBA 6, HBD 3, PSA 127.07, QED 0.56
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3ccc(-c4cccc5cccnc45)cc3Cl)cc2Cl)C1
InChIKey: DHYIXRVYYFQZFY-JIYROHSKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.51, ALogP 8.92, HBA 2, HBD 0, PSA 33.2, QED 0.27
Compound (SMILES): COc1cc(-c2cccc3cccnc23)c(Cl)cc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(Cl)c1
InChIKey: OCRZYZJINLLMRC-DHYKOVJISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 559.54, ALogP 8.93, HBA 3, HBD 0, PSA 42.43, QED 0.25
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3ccc(-c4cccc5cccnc45)c4ccccc34)cc2Cl)C1
InChIKey: GKRVFJTYBYOXNV-BWXVZPLGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 545.13, ALogP 9.42, HBA 2, HBD 0, PSA 33.2, QED 0.23
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccccc2F)CC1
InChIKey: MTWZGMIQVUHNAR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 433.48, ALogP 5.04, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1
InChIKey: IHDIOMIHBGYQQY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.48, ALogP 5.04, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(F)cc2)CC1
InChIKey: BPGVBGPOFUHPPZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.48, ALogP 5.04, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): CCCCCn1ncc2c3sc(C)cc3n(C)c2c1=O
InChIKey: KAUIHQFYUNUMJO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 289.4, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.69
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3)c(=O)c1n2C
InChIKey: FFIAKGNNETUTBS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.39, ALogP 3.31, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3)c(=O)c1n2C
InChIKey: SKDZCMVEBFLRIX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)cc3)c(=O)c1n2C
InChIKey: LRLYFAGRMWKTPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3Cl)c(=O)c1n2C
InChIKey: UDPMZPQSGJFGPP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(Cl)c3)c(=O)c1n2C
InChIKey: PTZPGPGVZDGCPX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CCC(c2cccc(F)c2F)C1
InChIKey: FYPOBEMFXYEHOZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.49, ALogP 3.85, HBA 6, HBD 3, PSA 117.34, QED 0.47
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
InChIKey: CGDIEFVZLOERLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 482.49, ALogP 3.85, HBA 6, HBD 3, PSA 117.34, QED 0.47
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CCC(c2cc(F)c(F)c(F)c2)C1
InChIKey: OGDYNLKCZDFQKK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.48, ALogP 3.99, HBA 6, HBD 3, PSA 117.34, QED 0.42
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2ccnn2C)CC1
InChIKey: MFTXZQJAGOEHOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5614 nM (pChEMBL 5.25)
Descriptors: MW 515.54, ALogP 3.9, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2ccnn2C)CC1
InChIKey: RLNQKFLDMDEXFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.53, ALogP 3.02, HBA 6, HBD 1, PSA 79.7, QED 0.58
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2c(Cl)cnn2C)CC1
InChIKey: LLRONEDNDVJZGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 499.97, ALogP 3.67, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)c1
InChIKey: CMBGAERCAUPMJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.57, ALogP 2.89, HBA 7, HBD 1, PSA 88.93, QED 0.54
Compound (SMILES): Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)n1
InChIKey: SUZTVAUFNKMZOU-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 479.55, ALogP 6.14, HBA 5, HBD 0, PSA 46.84, QED 0.34
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4ccccc4)n3)ccc2c1
InChIKey: QKGFAFCTWJXMJH-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 399.56, ALogP 6.05, HBA 4, HBD 0, PSA 29.02, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4ccc(OCC(F)(F)F)nc4)n3)ccc2c1
InChIKey: SZALSWFXFHISRB-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.57, ALogP 6.39, HBA 6, HBD 0, PSA 51.14, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)s2)s1
InChIKey: NCDVDCYFZPSORZ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 418.63, ALogP 7.03, HBA 4, HBD 0, PSA 16.13, QED 0.35
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC(C)(C)C)c3ccccc23)n1
InChIKey: OKKAENUKIYEBBD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 442.52, ALogP 5.45, HBA 6, HBD 3, PSA 101.06, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(NC)n2)c2ccccc12
InChIKey: RETUSTLIJKZUGV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.47, ALogP 4.67, HBA 6, HBD 3, PSA 101.06, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1
InChIKey: ZBYYPNTVDDUJTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki = 2149 nM (pChEMBL 5.670000076293945)
Descriptors: MW 409.52, ALogP 2.9, HBA 8, HBD 2, PSA 100.27, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIKey: QLNAEPZXTGNWCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.55, ALogP 3.36, HBA 8, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C)nc4C)n3)cc2)CC1
InChIKey: WMIWANZLOJYLPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki = 2804 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.53, ALogP 3.63, HBA 7, HBD 1, PSA 74.25, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)s1
InChIKey: ZINARMLOUXQARO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.59, ALogP 3.04, HBA 8, HBD 1, PSA 91.32, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2F)nc1
InChIKey: YOCUJVXRRWEPDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.47, ALogP 4.28, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)cc2)nc1
InChIKey: LMGUUVWYFJIKCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.47, ALogP 4.28, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)nc2)nc1
InChIKey: DFBQTBNRGSIKHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.46, ALogP 3.67, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccn2)nc1
InChIKey: SLMFOVKWAUVQPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.47, ALogP 3.53, HBA 4, HBD 2, PSA 70.15, QED 0.75
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: NSEYQHXUJJGSKW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 525.53, ALogP 6.68, HBA 4, HBD 0, PSA 55.2, QED 0.24
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: UGEICSSTWXHBRN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.55, ALogP 7.07, HBA 4, HBD 0, PSA 55.2, QED 0.22
Compound (SMILES): CCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: JWWJEENUMHZSBN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.58, ALogP 7.46, HBA 4, HBD 0, PSA 55.2, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIKey: JUIXZPWSSOKEIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 332.41, ALogP 2.6, HBA 6, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
InChIKey: MTDWGYRUUAGIEQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.45, ALogP 2.69, HBA 6, HBD 2, PSA 97.97, QED 0.75
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIKey: AUZFWDQAVYWVTD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 403.53, ALogP 2.79, HBA 7, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
InChIKey: VOKVJALZAMIMIX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 429.57, ALogP 2.89, HBA 7, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): Oc1ccccc1C[C@H](c1ccccc1)N1CCNCC1
InChIKey: SBKGLFTUHHUCII-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 282.39, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
InChIKey: JLQLVIVXNACQCA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.47, ALogP 5.18, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2cccnc2F)CC1
InChIKey: QQFZIJVFVZPNPI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.47, ALogP 4.43, HBA 4, HBD 3, PSA 99.52, QED 0.5
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(F)nc2)CC1
InChIKey: HASLRSOJAVCZLP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.47, ALogP 4.43, HBA 4, HBD 3, PSA 99.52, QED 0.5
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(C(F)(F)F)nc2)CC1
InChIKey: RRXLYHOECPJXGO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 484.47, ALogP 5.31, HBA 4, HBD 3, PSA 99.52, QED 0.44
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(Cl)cc3)c(=O)c1n2C
InChIKey: ILHYLKIQDKOBBN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: UQLJAVZNLAIOKI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.42, ALogP 3.61, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3)c(=O)c1n2C
InChIKey: KAVDTTOWPCQQQQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.39, ALogP 4.33, HBA 5, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): COc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: KVSRPNXLXRZLOW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 339.42, ALogP 3.32, HBA 6, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)cc3F)c(=O)c1n2C
InChIKey: WPYJTJIDVZJTNR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3F)c(=O)c1n2C
InChIKey: ZBXCVGUUAANFDY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1
InChIKey: OLAPRRPHWILKIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.54, ALogP 4.78, HBA 5, HBD 2, PSA 92.01, QED 0.46
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCN(C(N)=O)CC3)c(-c3ccnn3C)c2)c1
InChIKey: UQDCPKVBJSRYAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 478.55, ALogP 2.42, HBA 7, HBD 2, PSA 114.95, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCN(S(C)(=O)=O)CC3)c(-c3ccnn3C)c2)c1
InChIKey: BNCLJFZXGJBOMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.62, ALogP 2.3, HBA 8, HBD 1, PSA 106, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCNCCO)c(-c3ccnn3C)c2)c1
InChIKey: ICQZUCHSSMHLJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5874 nM (pChEMBL 5.230000019073486)
Descriptors: MW 410.47, ALogP 2.31, HBA 7, HBD 3, PSA 97.64, QED 0.44
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN)c(-c3ccnn3C)c2)c1
InChIKey: IKKJKPILQDHCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2347 nM (pChEMBL 5.630000114440918)
Descriptors: MW 366.42, ALogP 2.69, HBA 6, HBD 2, PSA 91.4, QED 0.67
Compound (SMILES): Cc1nc(-c2cccs2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: ASTAPGJBBBKTEX-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 419.62, ALogP 6.42, HBA 5, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cnc(-c4ccccc4)s3)ccc2c1
InChIKey: CRBTZFVQVOXBBO-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 399.56, ALogP 6.05, HBA 4, HBD 0, PSA 29.02, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(-n4ccc(=O)cc4)cc3)ccc2c1
InChIKey: AFPODXVEPNVDCE-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.53, ALogP 5.08, HBA 4, HBD 0, PSA 38.13, QED 0.46
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(N4CCCCC4)cc3)ccc2c1
InChIKey: ZKIWXUBGHCOMER-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 399.58, ALogP 5.92, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): CC1CCN(c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)CC1
InChIKey: YAOWUNOWVQEGOW-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 337.51, ALogP 4.5, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CNCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: MFTRIVHFDLRKDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 335.4, ALogP 2.64, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CNC(C)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: AVTQGGVDIQOXSO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.43, ALogP 3.03, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CNC[C@@H](C)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: AMRZCARGTNPWTE-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.43, ALogP 2.88, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CNC[C@H](C)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: AMRZCARGTNPWTE-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 349.43, ALogP 2.88, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CNCCC(C)N1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: OIHGHECQZMOUEI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.43, ALogP 3.03, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: STMSGZQNLAWSTI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 553.58, ALogP 7.45, HBA 4, HBD 0, PSA 55.2, QED 0.21
Compound (SMILES): CCCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: HREMNIGLVBCLQV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.61, ALogP 7.85, HBA 4, HBD 0, PSA 55.2, QED 0.18
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: DXBJGDVBQPEMOB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.53, ALogP 6.79, HBA 4, HBD 1, PSA 63.99, QED 0.25
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIKey: LPTGWJNQHKOQKB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 417.56, ALogP 3.18, HBA 7, HBD 2, PSA 87.22, QED 0.52
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
InChIKey: QXKCVFCSUZQYJJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 443.6, ALogP 3.28, HBA 7, HBD 2, PSA 87.22, QED 0.52
Compound (SMILES): O=S(=O)(NCCO)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIKey: MOVHRTSSQBZCDC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.46, ALogP 2.22, HBA 7, HBD 3, PSA 104.21, QED 0.58
Compound (SMILES): O=S(=O)(NCCO)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
InChIKey: OLRRJHAWXDSFED-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 402.5, ALogP 2.32, HBA 7, HBD 3, PSA 104.21, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: HSRUEFWMMBYMIL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): c1ccc(C(Cc2ccccc2OC2CC2)N2CCNCC2)cc1
InChIKey: NSVJPFSJIISEIG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.45, ALogP 3.42, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): c1ccc(C(Cc2ccccc2OCC2CC2)N2CCNCC2)cc1
InChIKey: AQGRUVIDIWOMIH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 336.48, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): c1ccc(C(Cc2cccc3c2OCC3)N2CCNCC2)cc1
InChIKey: JLTIELDULXFJCW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 308.43, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Cn1nccc1C1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1
InChIKey: GJTMXIQJSWMHLR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 419.48, ALogP 3.63, HBA 5, HBD 3, PSA 104.45, QED 0.57
Compound (SMILES): Cn1cc(C2CCC(NC(=O)CCc3ccc4cc(O)ccc4c3)=C(C(=O)O)C2)cn1
InChIKey: KINPGVXSEYCUPV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.48, ALogP 3.63, HBA 5, HBD 3, PSA 104.45, QED 0.57
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2)cc1)NC1=C(C(=O)O)CC(c2cccnc2F)CC1
InChIKey: CHKUMLQAKBGMAW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 460.51, ALogP 4.95, HBA 4, HBD 3, PSA 99.52, QED 0.43
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2)cc1)Nc1ccccc1C(=O)O
InChIKey: VBPMQBZODXGVDD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.4, ALogP 4.33, HBA 3, HBD 3, PSA 86.63, QED 0.61
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3F)c(=O)c1n2C
InChIKey: HCQNYJDVPCTEMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3Cl)c(=O)c1n2C
InChIKey: SHVSKAPAJUEYRS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.83, ALogP 4.1, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)c(F)c3F)c(=O)c1n2C
InChIKey: NOZQDFSANILJNV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.36, ALogP 3.72, HBA 5, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)c(F)cc(F)c3F)c(=O)c1n2C
InChIKey: PYWNMCQNRVDUCK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 381.35, ALogP 3.86, HBA 5, HBD 0, PSA 39.82, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nc(-c2ccccc2)n1
InChIKey: PDKGFOSJNKVHSS-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.55, ALogP 5.69, HBA 4, HBD 0, PSA 41.91, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cn1
InChIKey: SRXOZHFYOQRTMB-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.45, ALogP 3.73, HBA 5, HBD 0, PSA 51.14, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cncnc3)ccc2c1
InChIKey: IBAYEFUGCWIWRD-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 318.42, ALogP 3.72, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cccs3)ccc2c1
InChIKey: WCQVQORJCDHBCN-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 322.48, ALogP 4.99, HBA 3, HBD 0, PSA 16.13, QED 0.67