lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1/C=C/c1cnc2cccnn12
InChIKey: VAHLZPLJZFWYRY-CSKARUKUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 534.59, ALogP 5.23, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1
InChIKey: NGHJSSNVKXEBAB-GXFFZTMASA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 1.62, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1
InChIKey: NNTJAYKRPQPBCZ-TVQRCGJNSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.29, ALogP 1.76, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1
InChIKey: DHXSMGUKIICGAC-TVQRCGJNSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 300.2, ALogP 2.38, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cccc([C@]2(O)OCC(C)(C)N[C@H]2C)c1
InChIKey: RLZACOPBIXSOEX-SMDDNHRTSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 235.33, ALogP 1.93, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1cccc([C@]2(O)OCC(C)(C)N[C@H]2C)c1
InChIKey: ZHBAFJPTWCEURK-IINYFYTJSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 251.33, ALogP 1.63, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc([N+](=O)[O-])c1
InChIKey: MTLOYHNBLPYTSE-TVQRCGJNSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 266.3, ALogP 1.53, HBA 5, HBD 2, PSA 84.63, QED 0.63
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)cc1
InChIKey: SXEGCINDYXTNFI-TVQRCGJNSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 239.29, ALogP 1.76, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
InChIKey: MFHSHFDIBPWOJA-TVQRCGJNSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 255.75, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): Cc1ccc([C@]2(O)OCC(C)(C)N[C@H]2C)cc1
InChIKey: PLVMDZQEFNUCOF-SMDDNHRTSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.33, ALogP 1.93, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1ccc([C@]2(O)OCC(C)(C)N[C@H]2C)cc1
InChIKey: QAPDCFXYLMIQOK-IINYFYTJSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.33, ALogP 1.63, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1
InChIKey: LHPUYZQFWLLHPT-ISVAXAHUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 257.28, ALogP 1.9, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CC1NC(C)(C)COC1(O)c1ccc(Cl)c(Cl)c1
InChIKey: GRQDILLJMSLURW-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 290.19, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(F)cc(F)c1
InChIKey: FOKYJAFKMXEAJL-ISVAXAHUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 257.28, ALogP 1.9, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CC1NC(C)(C)COC1(O)c1cc(Cl)cc(Cl)c1
InChIKey: DLXDOKNGJXKCNQ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 290.19, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2sccc23)cc1
InChIKey: WKSISDCWQCCMIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 449.56, ALogP 4.13, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12
InChIKey: PPLYSSMJRLIGQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 530.43, ALogP 4.56, HBA 9, HBD 1, PSA 98.48, QED 0.34
Compound (SMILES): CC(Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12)c1ccccc1
InChIKey: HXLUUJDQURXJTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 514.43, ALogP 5.11, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12
InChIKey: GSZPCKPHPBULTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 514.43, ALogP 4.57, HBA 8, HBD 0, PSA 80.46, QED 0.34
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCC(C)C)c2sccc23)cc1
InChIKey: VOZIFMSUUJUNKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.57, ALogP 4.19, HBA 8, HBD 1, PSA 89.25, QED 0.47
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCOC)c2sccc23)cc1
InChIKey: RIOVEEIJMAIHQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.54, ALogP 3.18, HBA 9, HBD 1, PSA 98.48, QED 0.43
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2sccc23)cc1
InChIKey: BOCKHYZDGOPDGR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.59, ALogP 4.39, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N(CC)CC)c2sccc23)cc1
InChIKey: FTMNLKKWJDOOJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.54, ALogP 3.58, HBA 8, HBD 0, PSA 80.46, QED 0.48
Compound (SMILES): CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(=O)NCC(C)(C)C)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC
InChIKey: OQENQGBODVOKHF-IRXDYDNUSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 594.67, ALogP 4.1, HBA 9, HBD 3, PSA 144.95, QED 0.2
Compound (SMILES): CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC
InChIKey: QZCXPYDDDPIWCD-GJZGRUSLSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 495.54, ALogP 3.63, HBA 8, HBD 2, PSA 115.85, QED 0.3
Compound (SMILES): CCOC(=O)[C@H](C)NP(=O)(COc1ccc(CC)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC
InChIKey: CWVBAGKQLJZZKD-GJZGRUSLSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.57, ALogP 3.89, HBA 8, HBD 2, PSA 115.85, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)[nH]c1ccccc12
InChIKey: PWJYOTPKLOICJK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 181.24, ALogP 3.63, HBA 0, HBD 1, PSA 15.79, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2cccc(N)c2)c(OC)c1
InChIKey: YTHARJUESQVNDD-VOTSOKGWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.32, ALogP 3.46, HBA 3, HBD 1, PSA 44.48, QED 0.67
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(N)cc2)c1
InChIKey: OZGXSMOLBWHIQA-ZZXKWVIFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 255.32, ALogP 3.46, HBA 3, HBD 1, PSA 44.48, QED 0.67
Compound (SMILES): COc1cccc(/C=C/c2ccc(N)cc2)c1OC
InChIKey: WSPBGPLITZFWJL-RMKNXTFCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 255.32, ALogP 3.46, HBA 3, HBD 1, PSA 44.48, QED 0.67
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(-c2ccccc2)cc1
InChIKey: CWQJTYANMLPKAM-IFXJQAMLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 297.4, ALogP 3.29, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: FUFORZIUGGNDKM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 223.32, ALogP 4.62, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: HWUDQSLQFQHKSV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 235.21, ALogP 4.34, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): COc1ccc2[nH]c3ccccc3c2c1
InChIKey: BISIQSCKDZYPLR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.24, ALogP 3.33, HBA 1, HBD 1, PSA 25.02, QED 0.64
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(-c2cccc3ccccc23)c1
InChIKey: FZKVHQCDVIXSMY-QMHKHESXSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 347.46, ALogP 4.44, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: YFWBKVXUOIZZMD-QMHKHESXSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 347.46, ALogP 4.44, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: LYDZRRKPDGFEON-JSGCOSHPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.77, ALogP 2.66, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc2[nH]c3ccccc3c2c1
InChIKey: JGFJDDMRCMCZMU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 235.21, ALogP 4.34, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)[nH]c1ccc(F)cc12
InChIKey: YMJCUFBPZUBEGB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 199.23, ALogP 3.77, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12
InChIKey: XEMYHQOJDJQOPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 528.46, ALogP 4.96, HBA 8, HBD 0, PSA 80.46, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(Cl)cc2)c2sccc23)cc1C
InChIKey: MVJOMRYXTYQLNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 469.98, ALogP 5.19, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): Cc1cc(Cl)cc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccsc23)c1
InChIKey: OMWBZWKKYWBRFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 484.01, ALogP 5.49, HBA 8, HBD 1, PSA 89.25, QED 0.36
Compound (SMILES): CC1CCCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)C1
InChIKey: MDSOAOOMSYPGQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 413.53, ALogP 3.41, HBA 8, HBD 0, PSA 80.46, QED 0.51
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC(C)c2ccccc2)c2sccc23)c1
InChIKey: NZLYQEDMKFMTHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.59, ALogP 4.96, HBA 8, HBD 1, PSA 89.25, QED 0.4
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N(C)Cc2ccccc2)c2sccc23)c1
InChIKey: ZZTWTTCXRNRXHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 463.59, ALogP 4.43, HBA 8, HBD 0, PSA 80.46, QED 0.38
Compound (SMILES): CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccsc12
InChIKey: IOQWVXVOPPCPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.62, ALogP 4.82, HBA 8, HBD 0, PSA 80.46, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2Cl)c2sccc23)cc1C
InChIKey: QUHXHFJZTPIHTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 484.01, ALogP 5.05, HBA 8, HBD 1, PSA 89.25, QED 0.38
Compound (SMILES): CCCCNc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccsc12
InChIKey: ZAQHLYXETPTDJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.57, ALogP 4.51, HBA 8, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): CC(C)CCNc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccsc12
InChIKey: CLLMJVSJTJGWKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.6, ALogP 4.75, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccsc12
InChIKey: UBOOCBCBZVQOFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.54, ALogP 3.35, HBA 9, HBD 1, PSA 98.48, QED 0.45
Compound (SMILES): Nc1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: WOUPSTDPYQGXLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.83, ALogP 2.41, HBA 8, HBD 1, PSA 103.24, QED 0.58
Compound (SMILES): CC(C)Nc1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: XMHUNMLQKFAPIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.91, ALogP 3.65, HBA 8, HBD 1, PSA 89.25, QED 0.56
Compound (SMILES): Cc1cc(OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C)c2c(c1C)Cc1scnc1-2
InChIKey: YITPOKWZAXOVOD-ROUUACIJSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.62, ALogP 4.72, HBA 8, HBD 2, PSA 115.85, QED 0.26
Compound (SMILES): CCOC(=O)CNP(=O)(COc1cc(C)c(C)c2c1-c1ncsc1C2)NCC(=O)OCC
InChIKey: LPHULZIHUDUXMY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.51, ALogP 3.17, HBA 8, HBD 2, PSA 115.85, QED 0.31
Compound (SMILES): COc1ccc(/C=C/c2ccc(N)cc2)cc1OC
InChIKey: JZZHXIPQAWDZPC-ONEGZZNKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 14510 nM (pChEMBL 4.840000152587891)
Descriptors: MW 255.32, ALogP 3.46, HBA 3, HBD 1, PSA 44.48, QED 0.67
Compound (SMILES): COc1ccc(/C=C/c2ccc(F)cc2)cc1OC
InChIKey: VJNBTUQDGBFBIH-ONEGZZNKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 258.29, ALogP 4.01, HBA 2, HBD 0, PSA 18.46, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCCc1ccccc1)c1sccc12
InChIKey: BJGYULKADHPKAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 469.98, ALogP 4.48, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): CCN(CC)c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: FBGIKWLCBPTPEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 421.94, ALogP 3.67, HBA 8, HBD 0, PSA 80.46, QED 0.49
Compound (SMILES): COc1cc(/C=C/c2cccc(N)c2)cc(OC)c1OC
InChIKey: KHIQMXWOBUJQMV-BQYQJAHWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 16420 nM (pChEMBL 4.789999961853027)
Descriptors: MW 285.34, ALogP 3.47, HBA 4, HBD 1, PSA 53.71, QED 0.67
Compound (SMILES): COc1ccc(/C=C/c2ccc(N)cc2)c(OC)c1OC
InChIKey: YLCPSZLMRABQDV-QPJJXVBHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.34, ALogP 3.47, HBA 4, HBD 1, PSA 53.71, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)[nH]c1ccc(C(F)(F)F)cc12
InChIKey: QYXUJSGMFDAAAV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 249.24, ALogP 4.65, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): CC(=O)c1ccc2[nH]c3cc(C)ccc3c2c1
InChIKey: YNKFXJJSPLSRRJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 223.28, ALogP 3.83, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): Nc1cccc(/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: QVUDKKAXURDPOG-SNAWJCMRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 21860 nM (pChEMBL 4.659999847412109)
Descriptors: MW 239.27, ALogP 3.17, HBA 3, HBD 1, PSA 44.48, QED 0.65
Compound (SMILES): Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: DDMGRJBNVVXAAX-OWOJBTEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 239.27, ALogP 3.17, HBA 3, HBD 1, PSA 44.48, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: WMOGPQFWQAXCTI-SNAWJCMRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 270.24, ALogP 3.67, HBA 4, HBD 0, PSA 86.28, QED 0.48
Compound (SMILES): NC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)CC1
InChIKey: VFXFCGIBMAUYDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.53, ALogP 1.87, HBA 9, HBD 1, PSA 123.55, QED 0.51
Compound (SMILES): CCCCN1C(=O)C(CC(=O)O)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: WZERIMRZNBKAEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 479.58, ALogP 3.42, HBA 5, HBD 2, PSA 99.18, QED 0.57
Compound (SMILES): CCCCN1C(=O)C(CC(=O)OCc2ccccc2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: SSXJYJIOOSZZCI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 569.7, ALogP 5.07, HBA 6, HBD 1, PSA 88.18, QED 0.32
Compound (SMILES): CCCCN1C(=O)C(CCCC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: HERZSXVPOBFWMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 545.77, ALogP 6.69, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CC1CCCN(c2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)C1
InChIKey: BBTXWCWRPWDRBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.97, ALogP 4.06, HBA 8, HBD 0, PSA 80.46, QED 0.47
Compound (SMILES): CC1CCN(c2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)CC1
InChIKey: ZVBVKNXKVQQDIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.97, ALogP 4.06, HBA 8, HBD 0, PSA 80.46, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(N1CCCCCC1)c1sccc12
InChIKey: NNJGAFRGKAFIDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 447.97, ALogP 4.21, HBA 8, HBD 0, PSA 80.46, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(N1CCOCC1)c1sccc12
InChIKey: IVYGCCAQEONGJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 435.92, ALogP 2.66, HBA 9, HBD 0, PSA 89.69, QED 0.49
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccsc12
InChIKey: IXDSBIABJVEUSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 479.59, ALogP 4.41, HBA 9, HBD 1, PSA 98.48, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc23)cc1C
InChIKey: PEYLBXYDKPMOJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 467.55, ALogP 4.54, HBA 8, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N(C)Cc2ccccc2)c2sccc23)cc1C
InChIKey: WRZPKHUIXCWKDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 463.59, ALogP 4.43, HBA 8, HBD 0, PSA 80.46, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCC1CCCO1)c1sccc12
InChIKey: VFPSHYIQSHKAFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 415.5, ALogP 2.76, HBA 9, HBD 1, PSA 98.48, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2ccc(N)cc2)c(OC)c1
InChIKey: CPBHGSOSBBDXHN-ZZXKWVIFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 255.32, ALogP 3.46, HBA 3, HBD 1, PSA 44.48, QED 0.67
Compound (SMILES): CCCCNc1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: NDSOIFOMFSKXGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.94, ALogP 4.04, HBA 8, HBD 1, PSA 89.25, QED 0.47
Compound (SMILES): CC(C)CCNc1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: PIQRWEDERISCSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 435.96, ALogP 4.28, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: YEJMWCSTHKLOQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.91, ALogP 2.88, HBA 9, HBD 1, PSA 98.48, QED 0.48
Compound (SMILES): CN(C)CCN(C)c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: FWGIYGKLYGIQNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.98, ALogP 2.82, HBA 9, HBD 0, PSA 83.7, QED 0.45
Compound (SMILES): CC(C)Nc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12
InChIKey: FAXYXMRLKHMBGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.91, ALogP 3.65, HBA 8, HBD 1, PSA 89.25, QED 0.56
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12
InChIKey: RAXAXXFWCBUIDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 423.91, ALogP 2.88, HBA 9, HBD 1, PSA 98.48, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)cc1
InChIKey: CYCVOKMNEFWIOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.5, ALogP 3.69, HBA 9, HBD 1, PSA 102.39, QED 0.46
Compound (SMILES): COc1cc(/C=C/c2ccc(N)cc2)c(OC)c(OC)c1
InChIKey: SRZFJBWGNUYOJJ-QPJJXVBHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 285.34, ALogP 3.47, HBA 4, HBD 1, PSA 53.71, QED 0.67
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12
InChIKey: VFVYSDMDQZLJRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.93, ALogP 3.27, HBA 9, HBD 1, PSA 98.48, QED 0.44
Compound (SMILES): Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12
InChIKey: ZSVFGHLBECHGFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.28, ALogP 2.52, HBA 8, HBD 1, PSA 103.24, QED 0.54
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12
InChIKey: RXENWKGZDOZKJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.39, ALogP 3.38, HBA 9, HBD 1, PSA 98.48, QED 0.4
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N)c2sccc23)c1
InChIKey: ISFANHDDAVDSEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 359.44, ALogP 2.37, HBA 8, HBD 1, PSA 103.24, QED 0.59
Compound (SMILES): COc1cccc(/C=C/c2ccc(N)cc2)c1
InChIKey: KQIPLUOUWQXDOT-AATRIKPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 225.29, ALogP 3.45, HBA 2, HBD 1, PSA 35.25, QED 0.64
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCCC(C)C)c2sccc23)c1
InChIKey: ZHCQNRCNFJUPCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 429.57, ALogP 4.25, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccsc12
InChIKey: IQXVHTQJSRWXNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.52, ALogP 2.85, HBA 9, HBD 1, PSA 98.48, QED 0.48
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: IDVLPYXBDIRUTO-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 531.74, ALogP 5.95, HBA 4, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): N#Cc1c(-c2cccc(N3CCNCC3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: UCWLBOAGWWOUDD-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 483.5, ALogP 4.39, HBA 7, HBD 3, PSA 114.42, QED 0.39
Compound (SMILES): N#Cc1c(-c2cccc(N3CCCNCC3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: VMMDZAGBASIIIB-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 497.53, ALogP 4.78, HBA 7, HBD 3, PSA 114.42, QED 0.36
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N2CCCCC2)c2sccc23)c1
InChIKey: FXAUFXANVJZAJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.56, ALogP 3.78, HBA 8, HBD 0, PSA 80.46, QED 0.49
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(c1ccc(C(=O)OCC)cc1)CC2.Cl
InChIKey: XRVKWUIWQZWOOQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 483.65, ALogP 4.3, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(C(=O)OCc1ccccc1)CC2.Cl
InChIKey: ZWOHXLJDFDDWMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.63, ALogP 4.26, HBA 4, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N2CCC(C)CC2)c2sccc23)c1
InChIKey: LSABJHJMQVOZLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.58, ALogP 4.02, HBA 8, HBD 0, PSA 80.46, QED 0.48
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2sccc23)c1
InChIKey: UUFXAVYQCCJGAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 429.53, ALogP 2.63, HBA 9, HBD 0, PSA 89.69, QED 0.49
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(C2CCN(C)CC2)c2sccc23)c1
InChIKey: RLYQIEILBIMMSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 441.58, ALogP 3.6, HBA 8, HBD 0, PSA 80.46, QED 0.48
Compound (SMILES): CN(C)CCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: YFLNYHYWMDWDOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 402.51, ALogP 2.15, HBA 9, HBD 1, PSA 92.49, QED 0.53
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: JNINZASJTZVHLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.93, ALogP 3.27, HBA 9, HBD 1, PSA 98.48, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccco1)c1sccc12
InChIKey: NYRRFNOGJYMDLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.47, ALogP 3.38, HBA 9, HBD 1, PSA 102.39, QED 0.47