lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1)OCc1ccccc1
InChIKey: YYLZEIUVJBDDJF-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0R9
Assay: Inhibition of delta-(6)-desaturase in mouse ABMC7 cells by high throughput radioassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.39, ALogP 6.86, HBA 5, HBD 2, PSA 89.55, QED 0.26
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: JTRRVYQZHXAOGI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 550.44, ALogP 7.91, HBA 6, HBD 1, PSA 90.38, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)c[n+]([O-])cc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: VRMXGSVXDWHDBL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.44, ALogP 7.15, HBA 6, HBD 1, PSA 104.43, QED 0.17
Compound (SMILES): Cc1cc(OCc2c(-c3cc[nH]c(=O)c3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: IGFMLRPJVRKHEF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 532, ALogP 6.55, HBA 6, HBD 2, PSA 110.35, QED 0.25
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2CCNC2=O)C3)c(Cl)c1
InChIKey: ZVWINNTVUYULMY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.42, ALogP 4.89, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2=NCCCN2)C3)c(Cl)c1
InChIKey: OGBPNOCDUFGYRD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 458.43, ALogP 5.14, HBA 4, HBD 2, PSA 47.86, QED 0.67
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CC3CCOCC3)nc12
InChIKey: YYXRNUDRJVHKAD-JKSUJKDBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.54, ALogP 2.8, HBA 5, HBD 3, PSA 112.76, QED 0.67
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)NCCCN3CCOCC3)nc12
InChIKey: WXHYNZHWBZIGJP-DLBZAZTESA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.6, ALogP 1.89, HBA 6, HBD 4, PSA 128.03, QED 0.45
Compound (SMILES): Cc1ccc(N[C@@H]2CCCC[C@H]2Cc2nc3c(C(C)C)n[nH]c3c(=O)[nH]2)nn1
InChIKey: PMRWYXIODMVINY-UONOGXRCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.48, ALogP 3.08, HBA 6, HBD 3, PSA 112.24, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: CCCJIBQGIOQMQF-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.54, ALogP 3.32, HBA 5, HBD 4, PSA 99.27, QED 0.27
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: FSACXLQYORFFJK-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.5, ALogP 2.54, HBA 6, HBD 4, PSA 103.71, QED 0.35
Compound (SMILES): NS(=O)(=O)NCc1csc2ccccc12
InChIKey: AWSKBQNOSRREEY-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.2 channel expressed in chinese hamster CHL1610 cells at preconditioning pulse of -67 mV after 2 to 3 mins by whole-cell patch-clamp technique
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 242.32, ALogP 1.19, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CCNC(=S)Nc1ccc(OCC)cc1
InChIKey: IZIKORVGYQJQMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.33, ALogP 2.39, HBA 2, HBD 2, PSA 33.29, QED 0.77
Compound (SMILES): Cc1cc(OCc2c(-c3ccn(C)c(=O)c3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: LJPHTAPMSUAPLM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 546.02, ALogP 6.56, HBA 7, HBD 1, PSA 99.49, QED 0.25
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cn(C)c(=O)c3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: JUVJRHYUYFMMRT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 580.47, ALogP 7.21, HBA 7, HBD 1, PSA 99.49, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)ccc(=O)n3C)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: LUVDVIPPORLMGR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 546.02, ALogP 6.56, HBA 7, HBD 1, PSA 99.49, QED 0.25
Compound (SMILES): COC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZCNMZJMGPQGLKK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.43, ALogP 7.25, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(NC(=O)Cc3ccccn3)cc2)cc1
InChIKey: FVCNAFKLLLVRKV-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.61, ALogP 2.21, HBA 7, HBD 4, PSA 129.65, QED 0.27
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1
InChIKey: AQJCLQHNMBRSSX-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.49, ALogP 2.23, HBA 6, HBD 3, PSA 96.37, QED 0.42
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIKey: XTWIHJARHCYNFX-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.52, ALogP 2, HBA 6, HBD 5, PSA 132.13, QED 0.22
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: ZZCPRLFJMWBCSV-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0R9
Assay: Inhibition of delta-(6)-desaturase in mouse ABMC7 cells by high throughput radioassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.21, ALogP 2.68, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): COc1ccc(Cl)c(-c2noc(C(C)C)c2COc2ccc(-c3ccc4c(C(=O)O)cn(C)c4c3)c(C)c2)n1
InChIKey: LOUFJUUIECUECD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.02, ALogP 7.27, HBA 7, HBD 1, PSA 99.61, QED 0.22
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5HT1E receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): OCC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ANLLPDOAFMYHJC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 452.43, ALogP 6.64, HBA 2, HBD 1, PSA 23.47, QED 0.47
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)cc1
InChIKey: AGRJTCRVGVQVTB-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.6, ALogP 4.47, HBA 5, HBD 4, PSA 99.27, QED 0.2
Compound (SMILES): Cc1cccnc1CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: VMMOGXPDAWGYDP-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 419.53, ALogP 3.14, HBA 5, HBD 3, PSA 83.48, QED 0.42
Compound (SMILES): Cc1cc(C)nc(CC(=O)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: FQWZNIUMQVNSJJ-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 433.55, ALogP 3.45, HBA 5, HBD 3, PSA 83.48, QED 0.4
Compound (SMILES): O=C(Cc1cccc(Cl)n1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ONPJRGJAQQIRSO-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 439.94, ALogP 3.49, HBA 5, HBD 3, PSA 83.48, QED 0.31
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C([O-])[N+]2(CCCCC2)N1Cc1ccccc1
InChIKey: HHAFGLUSRSKGJZ-BGERDNNASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by Hanes method
Measurement: Ki = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 365.48, ALogP 2.43, HBA 2, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): NC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XXHBZSGXGMJSEC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.42, ALogP 6.13, HBA 2, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): COC(=O)NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: JIJLWHJNZOIXHR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 495.45, ALogP 6.96, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZXQRFYDNLYVWDD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.41, ALogP 6.56, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): NC(N)=NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N
InChIKey: MUXUBPXAMABMBB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of NHE5 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 297.75, ALogP 0.12, HBA 5, HBD 3, PSA 136.51, QED 0.52
Compound (SMILES): NCc1noc(-c2nn(Cc3ccccc3)c3ccccc23)n1
InChIKey: VUXLKOATKUTQHW-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells assessed as change in membrane potential using MP-red voltage sensitive dye
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 305.34, ALogP 2.59, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): NCc1noc(-c2c3ccccc3nn2Cc2ccccc2)n1
InChIKey: WAKOOJIYVSJBBE-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells assessed as change in membrane potential using MP-red voltage sensitive dye
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 305.34, ALogP 2.59, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-IGSHNTALSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity towards human kallikrein
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: ILNSWVUXAPSPEH-PVAVHDDUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.38, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): O=C(Cc1cccc(OCc2ccccc2)n1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: CFQLFVMTRYHSFZ-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.62, ALogP 4.41, HBA 6, HBD 3, PSA 92.71, QED 0.22
Compound (SMILES): O=C(Cc1ncc[nH]1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: IJJIVWLLOMQWOM-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 394.48, ALogP 2.16, HBA 5, HBD 4, PSA 99.27, QED 0.37
Compound (SMILES): O=C(Cc1nccn1-c1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: CVVCQJIRZFNQJV-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.57, ALogP 3.63, HBA 6, HBD 3, PSA 88.41, QED 0.28
Compound (SMILES): O=C(Cc1nccn1Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: NBVWRRREAFTNHB-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.6, ALogP 3.68, HBA 6, HBD 3, PSA 88.41, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCC[N+]12C([O-])[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1
InChIKey: XCJJAAMCALLTFM-XNFDFVQBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by Hanes method
Measurement: Ki = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 450.58, ALogP 2.32, HBA 3, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): O=C(NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)C1CC1
InChIKey: IQKRJMYITRFRAP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 505.49, ALogP 7.13, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): O/N=C/C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DPBZECHCFPGDRS-UXHLAJHPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 465.42, ALogP 7.11, HBA 3, HBD 1, PSA 35.83, QED 0.25
Compound (SMILES): NC(=O)C1(c2ccc(F)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XOZUPJZIFKSWPZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.41, ALogP 6.27, HBA 2, HBD 1, PSA 46.33, QED 0.46
Compound (SMILES): c1ccc(C[C@@H](c2ccccc2)N2CCCCC2)cc1
InChIKey: JQWJJJYHVHNXJH-IBGZPJMESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.4, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(Cc1nc2ccccc2n1Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: DIEMPDVFYGCUFB-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.66, ALogP 4.84, HBA 6, HBD 3, PSA 88.41, QED 0.19
Compound (SMILES): O=C(Cc1cn(Cc2ccccc2)cn1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: UEJDWANQDHVOHZ-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 484.6, ALogP 3.68, HBA 6, HBD 3, PSA 88.41, QED 0.25
Compound (SMILES): O=C(Cc1nccn1Cc1ccc(Cl)cc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: PRRQGANLUANRHQ-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 519.05, ALogP 4.34, HBA 6, HBD 3, PSA 88.41, QED 0.23
Compound (SMILES): Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIKey: BCSRILLXFBCDFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 545.61, ALogP 3.1, HBA 10, HBD 3, PSA 175.95, QED 0.16
Compound (SMILES): Nc1ccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1
InChIKey: RGCGLSPRERTEBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 545.61, ALogP 3.1, HBA 10, HBD 3, PSA 175.95, QED 0.16
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N)c2)c1-c1ccccc1
InChIKey: MOZFIGJRXOUTFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 513.56, ALogP 2.05, HBA 11, HBD 3, PSA 185.18, QED 0.19
Compound (SMILES): c1ccc2c(c1)CC(c1ncc[nH]1)C2
InChIKey: KMKRWMBSKDDVCW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.29, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): c1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: FNAMNTIDTBOHMV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 198.27, ALogP 2.68, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N+]2(CCC[C@H]2C(=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)C1[O-]
InChIKey: QVIAEAPUVDTDCS-HIUBQNFQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by Dixon method
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 543.75, ALogP 1.19, HBA 6, HBD 4, PSA 136.38, QED 0.35
Compound (SMILES): C[C@]12N[C@@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-HOTGVXAUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): O=C(Cc1nccn1Cc1ccc(Br)cc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: WQVVILMKQWJJNF-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 563.5, ALogP 4.45, HBA 6, HBD 3, PSA 88.41, QED 0.21
Compound (SMILES): O=C(Cc1nccn1Cc1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: QMKCPJFVWUHBTI-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 534.66, ALogP 4.84, HBA 6, HBD 3, PSA 88.41, QED 0.19
Compound (SMILES): CC(Cc1ccc(NC(=O)Cc2nccn2Cc2ccccc2)cc1)NC[C@H](O)COc1ccccc1
InChIKey: HFHHNHNEBZCVRQ-JVHFYALYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 498.63, ALogP 4.07, HBA 6, HBD 3, PSA 88.41, QED 0.26
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2ccc(N)cc2)c1-c1ccccc1
InChIKey: JSXPDSGSEZZNNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.56, ALogP 2.05, HBA 11, HBD 3, PSA 185.18, QED 0.19
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: OEBLMTPGIMBONY-YMZYAJTMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 718.78, ALogP 5.45, HBA 13, HBD 2, PSA 208.79, QED 0.07
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(C)=O
InChIKey: CNODLJDWJMKVKL-JEIPZWNWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 656.71, ALogP 4.15, HBA 13, HBD 2, PSA 208.79, QED 0.09
Compound (SMILES): CCOC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: GBGZSBVVAFVBEV-ULDVOPSXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 716.76, ALogP 4.1, HBA 15, HBD 2, PSA 227.25, QED 0.06
Compound (SMILES): CCOC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: VQUNPLBDXDNKKD-XQQUEIPISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 748.8, ALogP 5.42, HBA 14, HBD 2, PSA 218.02, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/C(C(=O)c4ccccc4)C(=O)c4ccccc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: LHXPOEVUVIQLEC-VGFSZAGXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 780.85, ALogP 6.74, HBA 13, HBD 2, PSA 208.79, QED 0.05
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OC(C)(C)C
InChIKey: GMAHSGXZFKUGOL-BSRQYYOTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 714.79, ALogP 4.9, HBA 14, HBD 2, PSA 218.02, QED 0.06
Compound (SMILES): N#Cc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIKey: MUHKPXPWRCQQSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 555.6, ALogP 3.39, HBA 10, HBD 2, PSA 173.72, QED 0.23
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(I)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: AMAKPAWXPWLJCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 656.49, ALogP 4.13, HBA 9, HBD 2, PSA 149.93, QED 0.15
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2Cl)CC1
InChIKey: JSDMNVWPECZJKQ-CWSKOGRWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 461.99, ALogP 3.85, HBA 6, HBD 2, PSA 90.56, QED 0.66
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2C)CC1
InChIKey: WGBOTEMLMSBMCJ-WVQHILGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.58, ALogP 3.5, HBA 6, HBD 2, PSA 90.56, QED 0.69
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)C4(C)CCC(=O)CC4)nc3cc2Cl)CC1
InChIKey: SYPUQPMFIUFKOF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 402.93, ALogP 3.69, HBA 5, HBD 1, PSA 69.3, QED 0.79
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@](C)(O)CC4)nc3cc2Cl)CC1
InChIKey: NXSFKUCSWRJBEE-HZCBDIJESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.97, ALogP 3.87, HBA 5, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): c1ccc(C2Cc3nccn3C2)cc1
InChIKey: SQVDOAJVRQASHO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.22, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): c1ccc(C2CCc3nccn3C2)cc1
InChIKey: BZMHRUWVNNKWDQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): Clc1ccccc1C1CCc2nc[nH]c2C1
InChIKey: QJISVABLQCOWQF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.71, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Clc1cccc(C2CCc3nc[nH]c3C2)c1
InChIKey: SNFFBYPCULSUGT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.71, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Clc1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: UPEUOWBPLHAKGL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.71, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): COc1ccccc1C1CCc2nc[nH]c2C1
InChIKey: QQOAUSLLNSKQPA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COc1cccc(C2CCc3nc[nH]c3C2)c1
InChIKey: PKWGMVNCXHYOBP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: SXZFQYPWEANJGQ-SKCUWOTOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 646.99, ALogP 7.22, HBA 4, HBD 2, PSA 53.6, QED 0.18
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: FLMNFZLPIOZTQJ-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.63, ALogP 3.71, HBA 6, HBD 2, PSA 79.62, QED 0.27
Compound (SMILES): CCCN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ZVKJNELSVJBCTP-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.68, ALogP 4.49, HBA 6, HBD 2, PSA 79.62, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(O)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: IYEGWFIGJOHWCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 546.59, ALogP 3.23, HBA 10, HBD 3, PSA 170.16, QED 0.21
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/c4ccc(O)cc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: XWOCEZSKLHXLBX-XAHDOWKMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 650.7, ALogP 5.64, HBA 12, HBD 3, PSA 194.88, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/c4c(O)ccc5ccccc45)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: CTYQPJBQJGGPJM-YMZYAJTMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 700.76, ALogP 6.8, HBA 12, HBD 3, PSA 194.88, QED 0.08
Compound (SMILES): CC(=O)Cn1c(C)cc2c(-n3nc(C(=O)Nc4nnc(S(N)(=O)=O)s4)c(C(=O)c4ccccc4)c3-c3ccccc3)cccc21
InChIKey: TWDZVSFDJAHALH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 639.72, ALogP 4.37, HBA 11, HBD 2, PSA 171.93, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QQBRBPSSMDPLLA-GECFALDLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin using BAPNA as substrate preincubated for 15 mins followed by substrate addition measured over 60 mins by Dixon plot analysis
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 1513.81
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(CC)CC[C@@](C)(O)CC4)nc3cc2Cl)CC1
InChIKey: IVXREHUZWIXJIB-YHBQERECSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 433, ALogP 4.26, HBA 5, HBD 2, PSA 72.46, QED 0.69
Compound (SMILES): COc1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: XHDKEXKFBSPYHK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COCc1ccccc1C1CCc2nc[nH]c2C1
InChIKey: PAMROTRMNXQKOE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 2.83, HBA 2, HBD 1, PSA 37.91, QED 0.9
Compound (SMILES): Clc1ccccc1C1Cc2nccn2C1
InChIKey: SPZWSHWMHHYVPO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 218.69, ALogP 2.88, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Clc1ccc(C2Cc3nccn3C2)cc1
InChIKey: NMYFTUWMFYFIEY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.69, ALogP 2.88, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): COc1cccc(C2Cc3nccn3C2)c1
InChIKey: OZJCKBRXCUUNCT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.27, ALogP 2.23, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): CN1CCN(CCOc2cccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)c2)CC1
InChIKey: MMVHNEPFDQHBTM-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.56, ALogP 4.47, HBA 6, HBD 2, PSA 80.21, QED 0.43
Compound (SMILES): O=C(Cc1nccn1Cc1ccccc1)N1CCCc2cc(CCNC[C@H](O)COc3ccccc3)ccc21
InChIKey: YMGPFSYBGCDOLQ-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 524.67, ALogP 4.03, HBA 6, HBD 2, PSA 79.62, QED 0.27
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: SOUYYRXENUITFU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.32, ALogP 1.06, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): Fc1ccccc1C1Cc2nccn2C1
InChIKey: BVXHLVHSYQUGBZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 202.23, ALogP 2.36, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): N#Cc1ccccc1C1Cc2nccn2C1
InChIKey: KMOFNRDXTFJLAO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 2.09, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): COCc1ccccc1C1Cc2nccn2C1
InChIKey: VLRKQMQYVWMCDX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.37, HBA 3, HBD 0, PSA 27.05, QED 0.81
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
InChIKey: RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.85, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): CN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1
InChIKey: IKMDHAUGGJHNHD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 259.31, ALogP 0.42, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): C[C@@H](Nc1c(Nc2ccn[nH]2)c(=O)c1=O)c1ccccc1
InChIKey: MTSGTWVVCJFRLJ-SECBINFHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 1.92, HBA 5, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3F)c2)c(=O)c1=O)c1ccccc1
InChIKey: QORWVTRTDZBDNT-CQSZACIVSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Inhibition of CK1-gamma1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.41, ALogP 4.4, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2Cl)n1.[Na+]
InChIKey: ULMVHDYUXBTTIU-UHFFFAOYSA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)n1.[Na+]
InChIKey: HUJZQCGWEZDSTR-UHFFFAOYSA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 422.69, ALogP 5.91, HBA 3, HBD 1, PSA 59.42, QED 0.54