lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCNCCc2cn(C)cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: YLLBWQUJFRCPJD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 421.52, ALogP 4.32, HBA 5, HBD 2, PSA 67.76, QED 0.4
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2-c2ccccc2)cc1
InChIKey: DQGPVWAKCLZBNR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 325.39, ALogP 3.25, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): COc1cccc(C(=O)CSc2cnnn2-c2ccccc2)c1
InChIKey: KLLLCRFUSJTERV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.39, ALogP 3.25, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2-c2ccccc2)cc1OC
InChIKey: CLQDMZWNPYIYRH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 355.42, ALogP 3.26, HBA 7, HBD 0, PSA 66.24, QED 0.48
Compound (SMILES): O=C(CSc1cnnn1-c1ccccc1)Cc1ccccc1
InChIKey: FHJASEBJQRRCGX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 309.39, ALogP 3.17, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): O=C(CSc1cnnn1-c1ccccc1)c1ccco1
InChIKey: PPBBJDKWKIGOPJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 285.33, ALogP 2.84, HBA 6, HBD 0, PSA 60.92, QED 0.53
Compound (SMILES): O=C(CSc1cnnn1-c1ccccc1)c1cccs1
InChIKey: KVQVYBARRKREAF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.4, ALogP 3.3, HBA 6, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCCCN2CCCCC2)cc1
InChIKey: OXKBGZCDDUVTDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.67, ALogP 6.51, HBA 3, HBD 0, PSA 15.71, QED 0.29
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCCCN2CCN(C)CC2)cc1
InChIKey: LGAHRJBXSBZWLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 417.68, ALogP 5.28, HBA 4, HBD 0, PSA 18.95, QED 0.34
Compound (SMILES): CCN1CCN(CCCCCCCCCCOc2ccc(CN(CC)CC)cc2)CC1
InChIKey: NYTYPVOAZPIHJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.71, ALogP 5.67, HBA 4, HBD 0, PSA 18.95, QED 0.3
Compound (SMILES): CCN(CC)CCCCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: HKENAXNPMKZQAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.66, ALogP 6.37, HBA 3, HBD 0, PSA 15.71, QED 0.27
Compound (SMILES): CCCN(CCC)CCCCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: FRNZJQLGEIVHOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.71, ALogP 7.15, HBA 3, HBD 0, PSA 15.71, QED 0.21
Compound (SMILES): Cc1c(C2c3ccccc3S(=O)(=O)N2C(C)C)c2ccccc2n1CC(=O)O
InChIKey: MOGHOFHTUCEXJL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.48, ALogP 3.54, HBA 4, HBD 1, PSA 79.61, QED 0.73
Compound (SMILES): Cc1c(C2c3ccccc3S(=O)(=O)N2c2ccccc2)c2ccccc2n1CC(=O)O
InChIKey: JAXQBYVUYXMAES-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.5, ALogP 4.33, HBA 4, HBD 1, PSA 79.61, QED 0.52
Compound (SMILES): Cc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIKey: HQFPBACBJRESKZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.53, ALogP 3.93, HBA 6, HBD 1, PSA 105.64, QED 0.48
Compound (SMILES): Cc1noc(-c2ccccc2)c1CN1C(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIKey: JZCAUMQZTKBKSA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.6, ALogP 5.29, HBA 6, HBD 1, PSA 105.64, QED 0.32
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3nc4ccccc4s3)ccc2c1
InChIKey: JUQKBZXPODCAKJ-MRXNPFEDSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 373.52, ALogP 5.54, HBA 4, HBD 0, PSA 29.02, QED 0.47
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)sc2nc3ccccc3n12
InChIKey: JHZTZJQZFCCJBJ-QGZVFWFLSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.59, ALogP 6.1, HBA 5, HBD 0, PSA 33.43, QED 0.35
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)sc2ncnn12
InChIKey: BCSPALWWQLYRIR-CQSZACIVSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.52, ALogP 4.34, HBA 6, HBD 0, PSA 46.32, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cn4c(n3)SCC4)ccc2c1
InChIKey: UWCNFUQEKWPTHW-OAHLLOKOSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 364.52, ALogP 4.23, HBA 5, HBD 0, PSA 33.95, QED 0.69
Compound (SMILES): Cc1nc2ccccn2c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: KOLWUEPBLSFTTN-QGZVFWFLSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 370.5, ALogP 4.88, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): CC(=O)O.Cc1ccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: MMKATJADDLNGTH-UQIIZPHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.57, ALogP 3.61, HBA 6, HBD 4, PSA 91.18, QED 0.3
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccc(Cl)cc2)ccc1O
InChIKey: NIUNJTLCDGOVNB-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.99, ALogP 3.95, HBA 6, HBD 4, PSA 91.18, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: NBGUCSNEMUHHJX-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.63, ALogP 1.95, HBA 8, HBD 5, PSA 151.34, QED 0.21
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: BDDTUXBLJQXXHC-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.63, ALogP 1.95, HBA 8, HBD 5, PSA 151.34, QED 0.21
Compound (SMILES): O=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: UIWCYNRIHYQWRJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.8, ALogP 2.91, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: MPPLZNXMOACWRV-HNNXBMFYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 341.8, ALogP 2.69, HBA 3, HBD 3, PSA 87.98, QED 0.68
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: MPPLZNXMOACWRV-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.8, ALogP 2.69, HBA 3, HBD 3, PSA 87.98, QED 0.68
Compound (SMILES): CC(C)C1SC(NC2CC3CCC2C3)=NC1=O
InChIKey: HSBAWYZAAMESPW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in Escherichia coli after 30 mins by scintillation proximity assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 252.38, ALogP 2.42, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIKey: HLQDKDNOSPNGGW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: VUTMSTDGJXSCFU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: IUMAGUPBPGESDT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIKey: WCYCETJNKIDBFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): Cc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: QSKMILLSYSDJSW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): Cc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: KTIZFJWMSMRJHW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: AUQBDVFQGQPNMV-ZTJBWJTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccccc3)n2)cc1
InChIKey: UTWPAZWEWWLNMF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 20160 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.38, ALogP 2.53, HBA 5, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(-c2ccccc2)s1
InChIKey: PQVTUPVRVUDOFO-LYZGTLIUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 445.63, ALogP 7.13, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3csc4ccccc34)c(Cl)c2Cl)C1
InChIKey: VHZTWJGJQKMGFD-SGANQWHYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.45, ALogP 7.92, HBA 2, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc(Cl)c(-c3csc4ccccc34)cc2Cl)C1
InChIKey: STJYHFUMHAUIGO-SGANQWHYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 458.45, ALogP 7.92, HBA 2, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3csc4ccccc34)cc2Cl)C1
InChIKey: IDPZADGUBFIRPX-CRICUBBOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.01, ALogP 7.26, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): CN(C)CC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: HGAWOQUMCZNLBM-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.51, ALogP 2.76, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): N=C(N)NC(=O)C[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: UGNVDFVTKCKDRU-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 389.45, ALogP 2.48, HBA 4, HBD 3, PSA 113.11, QED 0.55
Compound (SMILES): NC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: MTTHRRVVGMPYQG-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 362.43, ALogP 2.75, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CNC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: MVDUOOINMKHGMU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 376.45, ALogP 3.01, HBA 3, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): CN(C)C(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: UALCDYCEOQSUDI-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 390.48, ALogP 3.35, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1
InChIKey: SEYDIFILHSTROH-WTDSWWLTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 469.38, ALogP 4.91, HBA 7, HBD 2, PSA 123.18, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(-n2ccnc2)nc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1
InChIKey: JOQVYBHIXXXINH-WTDSWWLTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 467.45, ALogP 4.08, HBA 9, HBD 2, PSA 141, QED 0.17
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cn1
InChIKey: HNUCSABEXNUOIE-UUILKARUSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.45, ALogP 3.96, HBA 8, HBD 2, PSA 126.42, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccc(C(O)(O)C(F)(F)F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1
InChIKey: JYWHAJORAVEELI-KGVSQERTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.42, ALogP 4.2, HBA 8, HBD 4, PSA 150.75, QED 0.1
Compound (SMILES): CCCc1nc(C)c2c(NS(=O)(=O)C(C)C)nc3ccc(OC)nc3n12
InChIKey: KZPGJARUFMBJIT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 377.47, ALogP 2.7, HBA 7, HBD 1, PSA 98.48, QED 0.71
Compound (SMILES): COc1ccc2nc(OC)c3c(C)ncn3c2n1
InChIKey: QDKYKMXBPSVDHS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 244.25, ALogP 1.6, HBA 6, HBD 0, PSA 61.54, QED 0.68
Compound (SMILES): COc1ccc2nc(OC)c3c(C)nc(C)n3c2n1
InChIKey: NCBYYDZKSVRZTP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 258.28, ALogP 1.91, HBA 6, HBD 0, PSA 61.54, QED 0.7
Compound (SMILES): CCc1nc(C)c2c(OC)nc3ccc(OC)nc3n12
InChIKey: CJUSPVIXQXZGMS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 272.31, ALogP 2.17, HBA 6, HBD 0, PSA 61.54, QED 0.73
Compound (SMILES): CCCc1ncc2c(OC)nc3ccc(OC)nc3n12
InChIKey: CTPKVFHCCFZNDJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 272.31, ALogP 2.25, HBA 6, HBD 0, PSA 61.54, QED 0.73
Compound (SMILES): CCCc1nc(C)c2c(OC)nc3ccc(OC)nc3n12
InChIKey: RKIXQWROGWRKPS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 286.34, ALogP 2.56, HBA 6, HBD 0, PSA 61.54, QED 0.74
Compound (SMILES): CCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VWLICWIIYRNSBY-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 341.41, ALogP 3.7, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: WDOKYKUATUAREU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.44, ALogP 4.26, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cn1c2ccsc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: HIZGLSDRZMTSGJ-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 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): COc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: PFZLVRJOFMJDJK-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 343.38, ALogP 3.15, HBA 6, HBD 0, PSA 49.05, QED 0.57
Compound (SMILES): CSc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: KNCIHDGEEMFGMQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.45, ALogP 3.86, HBA 6, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QWORNIYQFHGHHU-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.45, ALogP 2.87, HBA 6, HBD 0, PSA 62.88, QED 0.52
Compound (SMILES): O=C(CCc1ccn(-c2ccccc2)n1)Nc1ccccc1C(=O)O
InChIKey: JTPKNNPOAKKBFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.36, ALogP 3.14, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccccc1C(=O)O
InChIKey: IEULSRXWLQARLO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.36, ALogP 3.14, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C(CCc1cnn(-c2ccc(O)cc2)c1)Nc1ccccc1C(=O)O
InChIKey: FBXVAXQTVWDBLY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.36, ALogP 2.85, HBA 5, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): Cc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIKey: XUZKZJUMJQXACN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 379.42, ALogP 3.4, HBA 5, HBD 3, PSA 104.45, QED 0.61
Compound (SMILES): Cc1cc(OCCCN2CCc3nc[nH]c3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: MGPIMNVSULKFFK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 419.5, ALogP 4.54, HBA 4, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): CN1CCC(N(C)CCCOc2ccc(-c3nc4cc(C(C)(C)C)ccc4[nH]3)cc2Cl)C1
InChIKey: NVWYOZRNXOQBHM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 455.05, ALogP 5.59, HBA 4, HBD 1, PSA 44.39, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2C)cc1OC
InChIKey: NURHBBZNPLSWAD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 293.35, ALogP 1.81, HBA 7, HBD 0, PSA 66.24, QED 0.6
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2C(C)C)cc1OC
InChIKey: UZSYARXNPQAGEI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.4, ALogP 2.85, HBA 7, HBD 0, PSA 66.24, QED 0.58
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2C(C)(C)C)cc1OC
InChIKey: CNOBWVYVSSXGFS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 335.43, ALogP 3.03, HBA 7, HBD 0, PSA 66.24, QED 0.6
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2-c2ccccc2C)cc1OC
InChIKey: LBWBRMRSMCYXAL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.45, ALogP 3.57, HBA 7, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2-c2cccc(C)c2)cc1OC
InChIKey: LFJOIWVWMYOMKO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 369.45, ALogP 3.57, HBA 7, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2-c2ccc(C)cc2)cc1OC
InChIKey: RRHGBCGJCBYQJZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 369.45, ALogP 3.57, HBA 7, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): CCCCN(CCCC)CCCCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: QYZYQXKFXIZEMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.76, ALogP 7.93, HBA 3, HBD 0, PSA 15.71, QED 0.17
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCN1CCCC1
InChIKey: ADZOFZRDWPGJCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 458.48, ALogP 4.83, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): Cc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccc(Cl)cc23)c2ccccc2S1(=O)=O
InChIKey: QUKNTJGCLDAWDF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.98, ALogP 4.59, HBA 6, HBD 1, PSA 105.64, QED 0.43
Compound (SMILES): Cc1c(C2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc2n1CC(=O)O
InChIKey: AWRPFVAKSARDKW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.56, ALogP 4.37, HBA 4, HBD 1, PSA 79.61, QED 0.46
Compound (SMILES): Cc1c(C2c3ccccc3S(=O)(=O)N2CCOc2ccccc2)c2ccccc2n1CC(=O)O
InChIKey: QTVUYZKFXBWUIE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.55, ALogP 4.21, HBA 5, HBD 1, PSA 88.84, QED 0.43
Compound (SMILES): Cc1c(C2c3ccccc3S(=O)(=O)N2CCOc2ccc(Cl)cc2)c2ccccc2n1CC(=O)O
InChIKey: XPTYRDICABQMAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 511, ALogP 4.86, HBA 5, HBD 1, PSA 88.84, QED 0.38
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc4nccnc4c3)ccc2c1
InChIKey: PPMCUVCEZBSOGR-QGZVFWFLSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.48, ALogP 4.87, HBA 4, HBD 0, PSA 41.91, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc4c(c3)COCO4)ccc2c1
InChIKey: OWYPWYDPIBLTEG-QGZVFWFLSA-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.48, ALogP 4.8, HBA 4, HBD 0, PSA 34.59, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(C#N)s3)ccc2c1
InChIKey: MHAQFNSWCQLYOT-OAHLLOKOSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 347.49, ALogP 4.86, HBA 4, HBD 0, PSA 39.92, QED 0.68
Compound (SMILES): CCOC(=N)c1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)s1
InChIKey: FWRAPQVKJFNVCO-MRXNPFEDSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 393.56, ALogP 5.35, HBA 5, HBD 1, PSA 49.21, QED 0.45
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccc(O)cc2)ccc1O
InChIKey: OQQNKEIGGYNMRM-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.55, ALogP 3.01, HBA 7, HBD 5, PSA 111.41, QED 0.26
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc(O)c2)ccc1O
InChIKey: ZJNBWZIOKMHZKH-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.55, ALogP 3.01, HBA 7, HBD 5, PSA 111.41, QED 0.26
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc3ccccc23)ccc1O
InChIKey: APEHTRASELHRSR-JCOPYZAKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 467.61, ALogP 4.45, HBA 6, HBD 4, PSA 91.18, QED 0.23
Compound (SMILES): CC(=O)O.OCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: CVXARJMJYXZVSG-LMOVPXPDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.42, ALogP 1.08, HBA 6, HBD 5, PSA 102.18, QED 0.35
Compound (SMILES): CC(C)[C@@H]1SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: HSBAWYZAAMESPW-RCWTZXSCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in Escherichia coli after 30 mins by scintillation proximity assay
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 252.38, ALogP 2.42, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CC(C)[C@@H]1SC(N[C@@H]2C[C@H]3CC[C@@H]2C3)=NC1=O
InChIKey: HSBAWYZAAMESPW-ZDCRXTMVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in Escherichia coli after 30 mins by scintillation proximity assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 252.38, ALogP 2.42, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CC(C)[C@H]1SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: HSBAWYZAAMESPW-VPOLOUISSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in Escherichia coli after 30 mins by scintillation proximity assay
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 252.38, ALogP 2.42, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CC(C)[C@H]1SC(N[C@@H]2C[C@H]3CC[C@@H]2C3)=NC1=O
InChIKey: HSBAWYZAAMESPW-LNFKQOIKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in Escherichia coli after 30 mins by scintillation proximity assay
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 252.38, ALogP 2.42, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CC(C)C1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-CWIQIKOMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in Escherichia coli after 30 mins by scintillation proximity assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-ZHPDPMBESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@@H]2C[C@H]3CC[C@@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-OXIWPEFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in Escherichia coli after 30 mins by scintillation proximity assay
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIKey: ZHFMHKBHNIHCOX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): CCOc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: RESUKSBAYZBGEC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 5.23, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): CCOc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: GHPKGWAUDHFBQX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 5.23, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): Oc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: WMFVCPSRBAMYCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.32, ALogP 4.54, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): Oc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIKey: LZIXLNRSNIDKGZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.32, ALogP 4.54, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2CC3)cc1
InChIKey: HVDBCHMIMRDBOY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 352.42, ALogP 2.63, HBA 5, HBD 2, PSA 97.97, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2CCC3)cc1
InChIKey: VPVXBWMLSPOFOK-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 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 366.45, ALogP 3.02, HBA 5, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: WMMHYPDJXGCLJQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.41, ALogP 2.54, HBA 6, HBD 2, PSA 107.2, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: LZHPQDAZPOPFGO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.45, ALogP 2.64, HBA 6, HBD 2, PSA 107.2, QED 0.72
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: OTPAEAQVAUSARI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.54, ALogP 3.91, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): COc1cc(-c2csc3ccccc23)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIKey: DSAFETYFZHLZIX-AKJBCIBTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 454.04, ALogP 7.27, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3ccc(-c4csc5ccccc45)c4ccccc34)cc2Cl)C1
InChIKey: BCEXGBPLTOYCHO-JEHQLEFQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 550.17, ALogP 10.08, HBA 2, HBD 0, PSA 20.31, QED 0.22
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cccc4ccccc34)c(Cl)c2Cl)C1
InChIKey: QAIPEDCXFZSEOF-DNOBIOAJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 452.43, ALogP 7.85, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc(Cl)c(-c3cccc4ccccc34)cc2Cl)C1
InChIKey: SFPMVILWAAMPNK-DNOBIOAJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.43, ALogP 7.85, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): CN(C[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)C(N)=O
InChIKey: RAMYSUYACXEDTH-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.45, ALogP 3.09, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): COC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: NGVIEKZOTZUIJM-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.44, ALogP 3.43, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): CC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: AVJDSQQZGDSHKX-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 361.44, ALogP 3.21, HBA 3, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): CC(=O)N(C)C[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: YQBHAOBHMAGPDP-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 375.46, ALogP 3.56, HBA 3, HBD 0, PSA 54.45, QED 0.82
Compound (SMILES): O=C(CO)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: XESGTQXHHPZNJK-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 377.44, ALogP 2.19, HBA 4, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CC(=O)c1ccc(/C=C/C(=O)N(CC(N)=O)c2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIKey: OMYZTUFUEFHSCF-YIXHJXPBSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 > 47500 nM (pChEMBL 4.322999954223633)
Descriptors: MW 499.48, ALogP 3.58, HBA 8, HBD 2, PSA 161.66, QED 0.12
Compound (SMILES): CC(=O)c1ccc(/C=C/C(=O)N(CC(N)=O)c2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cc1
InChIKey: OOOQORMYVHRDBM-WLRTZDKTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 > 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 479.5, ALogP 3.55, HBA 7, HBD 2, PSA 142.31, QED 0.24
Compound (SMILES): CC(=O)c1ccc(/C=C/C(=O)N(CC(=O)O)c2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cc1
InChIKey: JIBYAXLHXDNUPZ-WLRTZDKTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 > 51000 nM (pChEMBL 4.291999816894531)
Descriptors: MW 480.48, ALogP 4.15, HBA 7, HBD 2, PSA 136.52, QED 0.23