lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)c(Cl)c5)C4)n3C)cccc2n1
InChIKey: URICTYNITRPTLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 524.52, ALogP 6.4, HBA 6, HBD 0, PSA 46.84, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C
InChIKey: SRVOWVHRVJSZKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)c(Cl)c3)C2)n1C
InChIKey: OTIQETSFLFLTJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.42, ALogP 4.84, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2c(C)sc3ncnc(N)c23)c(Cl)c1
InChIKey: XKYQNVRYACCZEP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.93, ALogP 5.85, HBA 5, HBD 3, PSA 92.93, QED 0.38
Compound (SMILES): CC(=O)NC1CC(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: FZHLYHQWMXAQPH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 308.38, ALogP 3.3, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN(C(C)=O)C1CC(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: VMJCLQJBRYQRGX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.44, ALogP 4.04, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CC(=O)N(Cc1ccccc1)C1CC(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: FMXCIUQDQWYPEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 398.51, ALogP 5.22, HBA 2, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)Nc2ccccc21
InChIKey: DAEIGXKHWXBLJL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.37, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(Cc2ccccc2)c2ccccc21
InChIKey: UNRZIQVDVVUGOC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.5, ALogP 5.58, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIKey: AMBQHHVBBHTQBF-UOUCRYGSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.39, ALogP -2.15, HBA 10, HBD 5, PSA 155.14, QED 0.34
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)[C@@H](O)C[C@H]12
InChIKey: AMBQHHVBBHTQBF-OZIIXKNCSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 390.39, ALogP -2.15, HBA 10, HBD 5, PSA 155.14, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(Cl)cc2)cc1
InChIKey: VUNQJEIZMYHSOC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.92, ALogP 6.02, HBA 6, HBD 1, PSA 91.02, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UFSWVMXNRSRKKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.47, ALogP 6.39, HBA 6, HBD 1, PSA 91.02, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: NMXMZZGYJLAUOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 513.47, ALogP 6.39, HBA 6, HBD 1, PSA 91.02, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: FXHDWLPBOICXFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.47, ALogP 6.27, HBA 7, HBD 1, PSA 100.25, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: KLBPSSUROZAJKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 545.6, ALogP 7.57, HBA 6, HBD 1, PSA 68.65, QED 0.22
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(CCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: YNRZEUVHUMURNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.56, ALogP 7.41, HBA 5, HBD 1, PSA 68.65, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(CCC(=O)O)c(C(F)(F)F)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JMHKDQOTMYQVPB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 581.53, ALogP 8.12, HBA 5, HBD 1, PSA 68.65, QED 0.2
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: GHPCAIWYHJZRGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 1 hr
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 521.48, ALogP 6.21, HBA 6, HBD 3, PSA 96.24, QED 0.23
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: DWDRUDUATUOJND-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 537.93, ALogP 6.72, HBA 6, HBD 3, PSA 96.24, QED 0.22
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)c1
InChIKey: NBZQBLWZQATODT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 463.55, ALogP 5.66, HBA 6, HBD 3, PSA 96.24, QED 0.3
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(Cl)ccc1Cl
InChIKey: PGFOJZWSZMBPPQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 504.38, ALogP 6.35, HBA 6, HBD 3, PSA 96.24, QED 0.25
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccccc1
InChIKey: QHBYZNVTKTTXMS-BOPFTXTBSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 1.96, HBA 6, HBD 2, PSA 75.19, QED 0.59
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCO2
InChIKey: DEENVJLZCAERPT-PXNMLYILSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.44, ALogP 1.69, HBA 8, HBD 2, PSA 93.65, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)c1ccc(Br)cc1)C2
InChIKey: TUZNIQVSMNTILP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.22, ALogP 3.7, HBA 4, HBD 0, PSA 52.6, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)c1ccc(C#N)cc1)C2
InChIKey: HIMOSDGVOMFBDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 321.33, ALogP 2.81, HBA 5, HBD 0, PSA 76.39, QED 0.64
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccccc5)C4)n3C)cccc2n1
InChIKey: HMMLWDCQIVJIHP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.63, ALogP 5.09, HBA 6, HBD 0, PSA 46.84, QED 0.29
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: VSEQHQHTFSCJDD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 420.53, ALogP 4.77, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2cccc(C)c2)c2ccccc21
InChIKey: KSKFRALUVKIFCB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 398.51, ALogP 5.53, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: BPQMXSDFAHWJON-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.51, ALogP 5.53, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccc(C)c(C)c2)c2ccccc21
InChIKey: LWTUYNJQSLFRCB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 412.53, ALogP 5.84, HBA 2, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): CCCc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1
InChIKey: HTIRTHBEBBWNMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 503.62, ALogP 6.79, HBA 6, HBD 1, PSA 77.88, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: UFSNAGVBSDUUTI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 517.65, ALogP 7.13, HBA 6, HBD 1, PSA 77.88, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: HSUPBGCKRZJDPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.64, ALogP 7.5, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c4ccccc34)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: YWSWRJYWMJHYJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 565.57, ALogP 7.7, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(COc3ccc4c(CC(=O)O)cccc4c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UXNAHMSBHUHRKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 549.57, ALogP 7.86, HBA 5, HBD 1, PSA 68.65, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(COc3ccc4c(ccn4CC(=O)O)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: SBSJCJWFVQOFSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 538.55, ALogP 7.12, HBA 6, HBD 1, PSA 73.58, QED 0.23
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(C(F)(F)F)ccc1O
InChIKey: OCOHRESDZFYIIC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 519.49, ALogP 5.77, HBA 7, HBD 4, PSA 116.47, QED 0.21
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(Cl)c1Cl
InChIKey: CFRIHIVPVMJLCD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 504.38, ALogP 6.35, HBA 6, HBD 3, PSA 96.24, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1ccc(Cl)cc1Cl
InChIKey: HLMIPIHLMFHHMW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 504.38, ALogP 6.35, HBA 6, HBD 3, PSA 96.24, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: SQEOHTQTMJDMFM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 504.38, ALogP 6.35, HBA 6, HBD 3, PSA 96.24, QED 0.25
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCC2
InChIKey: FTFATIYAGQBZNZ-ZDLGFXPLSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 1.9, HBA 7, HBD 2, PSA 84.42, QED 0.55
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCCO2
InChIKey: BGRIGYBFPYMUJC-YVLHZVERSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.47, ALogP 1.73, HBA 8, HBD 2, PSA 93.65, QED 0.53
Compound (SMILES): COc1ccc(CNCCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: GMXFIDMOINTTLP-WQRHYEAKSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 1.97, HBA 7, HBD 2, PSA 84.42, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc([N+](=O)[O-])cc1
InChIKey: KABCWHGVLPUOKP-YVLHZVERSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.43, ALogP 1.87, HBA 8, HBD 2, PSA 118.33, QED 0.3
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(C)(C)C)cc5)C4)n3C)cccc2n1
InChIKey: DRKUAUJUSZGTGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.74, ALogP 6.39, HBA 6, HBD 0, PSA 46.84, QED 0.21
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1C12CC1CN(CCCSc1nnc(-c3ocnc3C)n1C)C2
InChIKey: KFCVKULFYARZLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.56, ALogP 4.86, HBA 7, HBD 0, PSA 59.98, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C
InChIKey: BYFBIHGWAJPFIB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3C(N(C(C)=O)c3ccccc3)CC2C)cc1
InChIKey: GOLMJSAAQDYQPW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 50% human plasma
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.51, ALogP 5.23, HBA 3, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: XBTFKEVZITXNIQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 418.92, ALogP 5.87, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIKey: FJUIADLFVDKJAP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 440.59, ALogP 6.52, HBA 2, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: UNMNTCJQSOPSJA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 50% human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.48, ALogP 6.12, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: HTPUPBFMBAESEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 33290 nM (pChEMBL 4.480000019073486)
Descriptors: MW 315.83, ALogP 3.73, HBA 2, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1ccco1
InChIKey: LNWZBSQNGJCMLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 54650 nM (pChEMBL 4.260000228881836)
Descriptors: MW 271.35, ALogP 2.67, HBA 3, HBD 1, PSA 54.76, QED 0.85
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc(F)cc3)C2)cc1
InChIKey: KUYMHJVZYNAFKT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 313.4, ALogP 3.53, HBA 2, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3cccs3)C2)cc1
InChIKey: VYTPOAZVTWWCPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 18260 nM (pChEMBL 4.739999771118164)
Descriptors: MW 301.44, ALogP 3.45, HBA 3, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)CC1c1cccs1
InChIKey: MFIIBVJFPXSJJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 23210 nM (pChEMBL 4.630000114440918)
Descriptors: MW 305.4, ALogP 3.28, HBA 3, HBD 1, PSA 41.62, QED 0.87
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc3ccccc23)cc1
InChIKey: YGJIZLUQVPBHKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.6, ALogP 6.99, HBA 6, HBD 1, PSA 77.88, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc3ccccc3c2)cc1
InChIKey: CSUCJFGSUDYCQF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.6, ALogP 6.99, HBA 6, HBD 1, PSA 77.88, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cnc3ccccc3c2)cc1
InChIKey: RBLGGONSDQRIHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.59, ALogP 6.38, HBA 7, HBD 1, PSA 90.77, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cc3ccccc3o2)cc1
InChIKey: UIZUBPZOZKKCKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.56, ALogP 6.58, HBA 7, HBD 1, PSA 91.02, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc4oc(C(=O)O)cc4c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AMOIUYLHGXKLFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.5, ALogP 7.53, HBA 6, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc4c(c3)CC(C(=O)O)O4)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MFCORXDLLLGYGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 527.52, ALogP 6.47, HBA 6, HBD 1, PSA 77.88, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(CC(=O)O)cc3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: RVXJUPZVCFYIAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.51, ALogP 6.71, HBA 5, HBD 1, PSA 68.65, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(CC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: SGPLBNVKPYVVGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 513.54, ALogP 7.02, HBA 5, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: GKDBVPFTJZEJII-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 504.38, ALogP 6.35, HBA 6, HBD 3, PSA 96.24, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1c(Cl)cccc1Cl
InChIKey: GBYWOCPBKVOAHK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.38, ALogP 6.35, HBA 6, HBD 3, PSA 96.24, QED 0.25
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: DSECPOHHURXXAV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 499.96, ALogP 5.71, HBA 7, HBD 3, PSA 105.47, QED 0.26
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: IBOHJYCESQFVLJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 562.03, ALogP 7.49, HBA 7, HBD 3, PSA 105.47, QED 0.18
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: JHUWWAUVQCEKHO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.96, ALogP 6.01, HBA 6, HBD 3, PSA 96.24, QED 0.27
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc(Cl)cc1
InChIKey: NEFDGBYIVWXVMI-YVLHZVERSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.88, ALogP 2.62, HBA 6, HBD 2, PSA 75.19, QED 0.56
Compound (SMILES): COc1cc(CNCCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC
InChIKey: WPMMAGYQFPUGFU-MFOYZWKCSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.51, ALogP 1.99, HBA 9, HBD 2, PSA 102.88, QED 0.43
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN.Cl
InChIKey: RKFPRUVXFJLWFY-OTUCAILMSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.31, ALogP 0.13, HBA 6, HBD 2, PSA 89.18, QED 0.77
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccccc1
InChIKey: KXFRGMJOUGKRIA-HOCVSBDUSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 2.29, HBA 6, HBD 1, PSA 75.52, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCO2
InChIKey: TZZQSURAGPGEIF-OCMAHPOISA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.43, ALogP 2.02, HBA 8, HBD 1, PSA 93.98, QED 0.45
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Br)cc5)C4)n3C)cccc2n1
InChIKey: VUFRFPUOFHXBBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.53, ALogP 5.86, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4C[C@H]5C[C@@]5(c5ccc(Br)cc5)C4)n3C)cccc2n1
InChIKey: VUFRFPUOFHXBBM-HRFSGMKKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 534.53, ALogP 5.86, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(Br)cc5)C4)n3C)cccc2n1
InChIKey: VUFRFPUOFHXBBM-CCLHPLFOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.53, ALogP 5.86, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(C(F)(F)F)ccc3F)C2)n1C
InChIKey: VLGWIPCXNBQWLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc21
InChIKey: XKYREKUNWDBOHC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.58, ALogP 7.01, HBA 3, HBD 0, PSA 49.85, QED 0.31
Compound (SMILES): C[C@H]1C[C@@H](N(C(=O)CCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: SKMCUINBBWXWBC-YADARESESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 50% human plasma
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.52, ALogP 5.06, HBA 3, HBD 1, PSA 77.92, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H](N(C(=O)CCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: SKMCUINBBWXWBC-DVECYGJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 50% human plasma
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.52, ALogP 5.06, HBA 3, HBD 1, PSA 77.92, QED 0.58
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccccc3)C[C@@H]2C)c1
InChIKey: SCOMFAPURDHZJH-AVRWGWEMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 50% human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.23, HBA 3, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(N)=S)cc1
InChIKey: LNQLPJTUONOFGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 12840 nM (pChEMBL 4.889999866485596)
Descriptors: MW 329.86, ALogP 4.04, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
InChIKey: YMWVSFOVYFSNAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 16330 nM (pChEMBL 4.789999961853027)
Descriptors: MW 333.82, ALogP 3.87, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1
InChIKey: ABVLEDJVQBYJHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 68870 nM (pChEMBL 4.159999847412109)
Descriptors: MW 350.27, ALogP 4.39, HBA 2, HBD 1, PSA 41.62, QED 0.82
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc[nH]1
InChIKey: CNDXNYDGDZOYBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 50140 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.81, ALogP 3.06, HBA 2, HBD 2, PSA 57.41, QED 0.84
Compound (SMILES): Cc1ccc(C2CC(c3ccco3)=NN2C(N)=S)cc1
InChIKey: WQBRYKLGUOWZLE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 65840 nM (pChEMBL 4.179999828338623)
Descriptors: MW 285.37, ALogP 2.98, HBA 3, HBD 1, PSA 54.76, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2ccco2)CC1c1ccc(F)cc1
InChIKey: BFADHOWLTGTXAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 69450 nM (pChEMBL 4.159999847412109)
Descriptors: MW 289.34, ALogP 2.81, HBA 3, HBD 1, PSA 54.76, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2/C=C/c2ccccc2)cc1
InChIKey: AABWNUVUEHGWFW-OVCLIPMQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.58, ALogP 6.34, HBA 6, HBD 1, PSA 77.88, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIKey: MAAGVASBIGMIOW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 605.63, ALogP 8.52, HBA 6, HBD 1, PSA 77.88, QED 0.17
Compound (SMILES): CCCc1ccc(-c2oc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1
InChIKey: XXWKUDASTWQWDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.55, ALogP 6.32, HBA 6, HBD 1, PSA 91.02, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PIVRGGOHWNDWRT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.57, ALogP 7.04, HBA 6, HBD 1, PSA 91.02, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2cnc3ccccc3c2)cc1
InChIKey: FZNCXDLYDMLVCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.52, ALogP 5.92, HBA 7, HBD 1, PSA 103.91, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OKZROQNHAPLGIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 533.96, ALogP 7.36, HBA 5, HBD 1, PSA 68.65, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: IXVHSUFILSMKIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 550.02, ALogP 8.08, HBA 5, HBD 1, PSA 59.42, QED 0.23
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: ZCUKWEROAITMTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.59, ALogP 7.63, HBA 6, HBD 1, PSA 77.88, QED 0.22
Compound (SMILES): COc1ccc(Br)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: OHZQTNDZRUYHEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 544.41, ALogP 5.82, HBA 7, HBD 3, PSA 105.47, QED 0.24
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: CTBAIXMGKDLRMD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 479.54, ALogP 5.36, HBA 7, HBD 3, PSA 105.47, QED 0.29
Compound (SMILES): COc1ccc(C#N)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: GTORWZWUBXOKPC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.53, ALogP 4.93, HBA 8, HBD 3, PSA 129.26, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)cc1C(F)(F)F
InChIKey: CXRYSQNWQCVBQV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 517.52, ALogP 6.37, HBA 6, HBD 3, PSA 96.24, QED 0.24
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCC2
InChIKey: YHQGJWIKCWOSGF-OTGDHLJYSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 2.23, HBA 7, HBD 1, PSA 84.75, QED 0.46
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCCO2
InChIKey: UBZKQJNEULNQDI-IDIIENHSSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.45, ALogP 2.06, HBA 8, HBD 1, PSA 93.98, QED 0.44
Compound (SMILES): COc1ccc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: HYZCCPWOMHLGOG-WJBQSONESA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 2.3, HBA 7, HBD 1, PSA 84.75, QED 0.45
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: GCALWFPYGHRAMO-AUQONHRFSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.41, ALogP 2.2, HBA 8, HBD 1, PSA 118.66, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C#N)cc5)C4)n3C)cccc2n1
InChIKey: CLLQEXUCEWAACY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.64, ALogP 4.97, HBA 7, HBD 0, PSA 70.63, QED 0.27
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1
InChIKey: NKIUMOVWDJZMRB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.66, ALogP 5.1, HBA 7, HBD 0, PSA 56.07, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3F)C2)n1C
InChIKey: IHDSWPOLCNCESB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C
InChIKey: MDDQIOXYIZYHFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@H]2C)c1
InChIKey: SCOMFAPURDHZJH-CJAUYULYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 50% human plasma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 414.51, ALogP 5.23, HBA 3, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: APNWRWKPGBJTMO-BXKMTCNYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 50% human plasma
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 468.48, ALogP 6.12, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: APNWRWKPGBJTMO-OSPHWJPCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 50% human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.48, ALogP 6.12, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): NC(=S)N1N=C(c2cccs2)CC1c1ccc[nH]1
InChIKey: ODZNLKLAVFKUMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 69970 nM (pChEMBL 4.159999847412109)
Descriptors: MW 276.39, ALogP 2.47, HBA 3, HBD 2, PSA 57.41, QED 0.83