lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
InChIKey: FGYMJXFSHBLHLW-CYBMUJFWSA-N
Target: Na(+)/dicarboxylate cotransporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWT9
Assay: Inhibition of NaDC3 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.28, ALogP 0.62, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2
InChIKey: SIKYDKLGPWRPMZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 382.42, ALogP 2.03, HBA 8, HBD 1, PSA 110.08, QED 0.72
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2
InChIKey: BGAJNPLDJJBRHK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using 4-methylaminomethyl-7-methoyxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: BXQVEFQXOWJFLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]R21412 from mGluR5 in female human post mortem parietal cortical tissue after 30 mins by scintillation counting method
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.87, ALogP 5.4, HBA 4, HBD 0, PSA 70.82, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: IHWFCBNZRRITRU-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A L31V mutant in HCV genotype 1b assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 843.02
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: KXZBJOSVAGHWQS-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A Y93H mutant in HCV genotype 1b assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 843.02
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: IQDAWMWSGXPSNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 3587 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.4, ALogP 2.21, HBA 7, HBD 3, PSA 101.1, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N(C)C)=NC3(CCCCC3)N2)c1
InChIKey: XMHPSFHTLVKATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 4777 nM (pChEMBL 5.320000171661377)
Descriptors: MW 357.46, ALogP 2.81, HBA 7, HBD 2, PSA 78.32, QED 0.81
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 3031 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: MWRXFEODZOVBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 5909 nM (pChEMBL 5.230000019073486)
Descriptors: MW 328.42, ALogP 1.78, HBA 6, HBD 4, PSA 103.9, QED 0.68
Compound (SMILES): COc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: MJLDXOHMJFYWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: MSCOUTAOTYHWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: JRDORSXUUGUHGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ALYNXQPRNHJMPO-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.48, ALogP 6.54, HBA 6, HBD 2, PSA 99.88, QED 0.2
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
InChIKey: FGYMJXFSHBLHLW-CYBMUJFWSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Mus musculus
UniProt: Q67BT3
Assay: Inhibition of NaCT in mouse hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 283.28, ALogP 0.62, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2
InChIKey: BGAJNPLDJJBRHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by VG metabolism assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: BXQVEFQXOWJFLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]R21412 from recombinant human mGluR5a expressed in human A18 cell membrane homogenate
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 422.87, ALogP 5.4, HBA 4, HBD 0, PSA 70.82, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: IHWFCBNZRRITRU-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A Y93H mutant in HCV genotype 1b assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 843.02
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: IQDAWMWSGXPSNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 329.4, ALogP 2.21, HBA 7, HBD 3, PSA 101.1, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N(C)C)=NC3(CCCCC3)N2)c1
InChIKey: XMHPSFHTLVKATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.46, ALogP 2.81, HBA 7, HBD 2, PSA 78.32, QED 0.81
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: MWRXFEODZOVBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 328.42, ALogP 1.78, HBA 6, HBD 4, PSA 103.9, QED 0.68
Compound (SMILES): COc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: MJLDXOHMJFYWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: MSCOUTAOTYHWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor by radioligand binding assay
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: JRDORSXUUGUHGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of human recombinant MST3
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
InChIKey: FGYMJXFSHBLHLW-CYBMUJFWSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8CJ44
Assay: Inhibition of NaCT in rat hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 283.28, ALogP 0.62, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2
InChIKey: BGAJNPLDJJBRHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by VR metabolism assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of human recombinant MST4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2
InChIKey: BGAJNPLDJJBRHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in CHOK1 cells assessed as inhibition of agonist-induced effect preincubated for 60 mins at 37 degC followed by 15 mins incubation at room temperature and subsequent agonist addition measured for 100 secs by fluorescence assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor by radioligand binding assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of human recombinant KHS1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor by radioligand binding assay
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant LCK
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor by radioligand binding assay
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor by radioligand binding assay
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of human SIK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT by radioligand binding assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Inhibition of human recombinant YSK1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor by radioligand binding assay
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Affinity On-target Cellular interaction: (Cellular HTRF assay (inhibition of of MEK1 (S298) phosphorylation in EBC1 cells)) EUB0001119a PAK1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human alpha-2A adrenergic receptor by radioligand binding assay
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Affinity Biochemical interaction: ( Z'-LYTEtm assay (Invitrogen)) EUB0001119a PAK1
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human alpha-2B adrenergic receptor by radioligand binding assay
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0001119a SIK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human alpha-2C adrenergic receptor by radioligand binding assay
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0001119a MAP4K5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta-2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0001119a STK24
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to histamine H2 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0001119a PAK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human muscarinic acetylcholine M5 receptor by radioligand binding assay
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0001119a STK25
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor by radioligand binding assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0001119a STK26
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0001119a LCK
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor by radioligand binding assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor by radioligand binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor by radioligand binding assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor by radioligand binding assay
Measurement: Ki = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT by radioligand binding assay
Measurement: Ki = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor by radioligand binding assay
Measurement: Ki = 4898 nM (pChEMBL 5.309999942779541)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 1685 nM (pChEMBL 5.769999980926514)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human alpha-2A adrenergic receptor by radioligand binding assay
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human alpha-2B adrenergic receptor by radioligand binding assay
Measurement: Ki = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human alpha-2C adrenergic receptor by radioligand binding assay
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta-2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to histamine H2 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human muscarinic acetylcholine M5 receptor by radioligand binding assay
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CN1CCN(C(=O)c2cc(-c3ccc(O)cc3)n(-c3ccccc3)n2)CC1
InChIKey: UQZUGFUSQZNVTN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 362.43, ALogP 2.63, HBA 5, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): NC(=O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: VSTANNMHRYLYHJ-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.46, ALogP 5.27, HBA 5, HBD 3, PSA 92.78, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: UUDIIIZIVSJGLG-QWRJGNKQSA-N
Target: Dedicator of cytokinesis protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92608
Assay: Inhibition of Rac1 binding to biotinylated DOCK2 (unknown origin) by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1834.17
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4OC)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: IEOCTWNQYSDYEM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 527.04, ALogP 7.58, HBA 5, HBD 0, PSA 36.28, QED 0.23
Compound (SMILES): COc1ccc(SC2=CC(=O)C(=O)c3c(-c4ccccc4)cn(S(=O)(=O)c4ccccc4)c32)cc1
InChIKey: JAGBOYWVWMYYMC-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.59, ALogP 5.3, HBA 7, HBD 0, PSA 82.44, QED 0.33
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCc4ccc(/C=C/C(=O)NO)cc4)c(C)c3)nc2c1
InChIKey: YPPHKOZBXPGXBA-MDZDMXLPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromo domain 2
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.54, ALogP 4.32, HBA 7, HBD 3, PSA 122.77, QED 0.19
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NCCO
InChIKey: VCIWHWASQAFMAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.57, ALogP 2.59, HBA 6, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1cccc2cccnc12.Cl
InChIKey: CZQBVUQTVSEYGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 336.41, ALogP 4.28, HBA 3, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): Cl.Cn1c(N2CCNC(c3cccc(F)c3)C2)nc(-c2ccncn2)cc1=O
InChIKey: BLOYQSGZKFQURG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.4, ALogP 1.53, HBA 7, HBD 1, PSA 75.94, QED 0.76