lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NS(=O)(=O)c6ccccc6)c5)nc5ccccn45)n3)cc2C1
InChIKey: SAKZRMKAJKEMKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 587.71, ALogP 5.99, HBA 8, HBD 2, PSA 104.52, QED 0.24
Compound (SMILES): CC(C)c1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)s1
InChIKey: JMTLTJSFIRBAFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.71, ALogP 7.65, HBA 7, HBD 2, PSA 83.04, QED 0.2
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)s1
InChIKey: KLEUWSFCKXAIKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 596.78, ALogP 6.92, HBA 8, HBD 2, PSA 100.11, QED 0.2
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5ccccc5)c4)n3)cn2)CC1
InChIKey: SSDZABHFZHOZNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 654.82, ALogP 6, HBA 10, HBD 2, PSA 133.31, QED 0.2
Compound (SMILES): CCc1nc(-c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)s1
InChIKey: DFNROAQMFQXLQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 654.82, ALogP 5.46, HBA 10, HBD 1, PSA 124.52, QED 0.22
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c1
InChIKey: OHJCNWPGNDINQX-VOTSOKGWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 314.3, ALogP 1.95, HBA 6, HBD 1, PSA 98.35, QED 0.67
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2cccc(C(=O)OC)c2)nc[nH]c1=O
InChIKey: QYYNXIMOQZWWQX-BQYQJAHWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.32, ALogP 1.93, HBA 7, HBD 1, PSA 107.58, QED 0.63
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O
InChIKey: LYJNZBRAJCHDGK-VMPITWQZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 270.29, ALogP 2.47, HBA 4, HBD 1, PSA 72.05, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O
InChIKey: PADARNAVOBRVOT-CMDGGOBGSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 300.31, ALogP 2.45, HBA 5, HBD 1, PSA 81.28, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIKey: INJNYNMHFXYCNF-BJMVGYQFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 312.37, ALogP 3.46, HBA 4, HBD 1, PSA 72.05, QED 0.88
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIKey: NZASBTAKGQGLLK-ZHACJKMWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.4, ALogP 3.44, HBA 5, HBD 1, PSA 81.28, QED 0.66
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccccc2Cl)nc[nH]c1=O
InChIKey: LVPPUFDKTZTJAE-VOTSOKGWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 290.71, ALogP 2.82, HBA 4, HBD 1, PSA 72.05, QED 0.88
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccccc2Cl)nc[nH]c1=O
InChIKey: BHENOHBDHAIRNL-BQYQJAHWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 320.73, ALogP 2.79, HBA 5, HBD 1, PSA 81.28, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(F)cc2)nc[nH]c1=O
InChIKey: ZQJCDRBQFXCJDT-FARCUNLSSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 274.25, ALogP 2.3, HBA 4, HBD 1, PSA 72.05, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(F)cc2)nc[nH]c1=O
InChIKey: QEZLIRHKEVYMIA-BQYQJAHWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 304.28, ALogP 2.28, HBA 5, HBD 1, PSA 81.28, QED 0.68
Compound (SMILES): COC(=O)c1cc(OC)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: LMOBXFATXIKNGH-GQCTYLIASA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.32, ALogP 1.96, HBA 7, HBD 1, PSA 107.58, QED 0.63
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(OC)cc2C(=O)OC)nc[nH]c1=O
InChIKey: PKVWPXXBPCAJGP-SOFGYWHQSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.35, ALogP 1.93, HBA 8, HBD 1, PSA 116.81, QED 0.58
Compound (SMILES): COc1cccc(OC)c1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: DVKXVIMUJBFBLN-BQYQJAHWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.31, ALogP 2.18, HBA 6, HBD 1, PSA 90.51, QED 0.82
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2c(OC)cccc2OC)nc[nH]c1=O
InChIKey: CYUCBISIFYYGFM-CMDGGOBGSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.34, ALogP 2.16, HBA 7, HBD 1, PSA 99.74, QED 0.61
Compound (SMILES): CC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O
InChIKey: CKMUONQWFJZWIR-AATRIKPKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 281.27, ALogP 2.04, HBA 5, HBD 1, PSA 95.84, QED 0.86
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O
InChIKey: AEHISJUBNFIIOW-VOTSOKGWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.3, ALogP 2.01, HBA 6, HBD 1, PSA 105.07, QED 0.67
Compound (SMILES): Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCC(O)CC2)n1
InChIKey: KFRUZRAQPBNGME-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.6, ALogP 3.68, HBA 8, HBD 4, PSA 136.13, QED 0.3
Compound (SMILES): Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: XOXLQQMYDRDXNU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 534.65, ALogP 2.83, HBA 9, HBD 4, PSA 139.37, QED 0.26
Compound (SMILES): Cc1nc(NCCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)n1
InChIKey: FMECAVUOMUCKKM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 548.67, ALogP 3.85, HBA 9, HBD 4, PSA 137.16, QED 0.21
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)[C@H](C)N)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: JSSUIPOIXFFFQU-NJAFHUGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 493.65, ALogP 3.21, HBA 6, HBD 3, PSA 123.45, QED 0.59
Compound (SMILES): Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SMRMUZBGCWSILN-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 351.36, ALogP -0.66, HBA 10, HBD 4, PSA 148.77, QED 0.56
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCOCCc3ccccc3)c2s1
InChIKey: UOORDUXSYBHJCF-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.61, ALogP 3.3, HBA 7, HBD 4, PSA 94.58, QED 0.3
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3ccccc3)c2s1
InChIKey: GIBUZEJUJJDWTJ-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.61, ALogP 3.3, HBA 7, HBD 4, PSA 94.58, QED 0.3
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCCOCCc3ccccc3)c2s1
InChIKey: KRCTVIVPCMLXBB-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at adrenergic beta1 receptor
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.64, ALogP 3.69, HBA 7, HBD 4, PSA 94.58, QED 0.27
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3cccc4ccccc34)c2s1
InChIKey: FAXCNWHLDSZHPC-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.67, ALogP 4.45, HBA 7, HBD 4, PSA 94.58, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3ccccc3)c2s1
InChIKey: FMJYIEYLOQSTQE-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 432.54, ALogP 2.58, HBA 7, HBD 4, PSA 103.81, QED 0.31
Compound (SMILES): O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1ccc[nH]1
InChIKey: SEPHEVMRHYRRLS-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 286.72, ALogP 2.93, HBA 2, HBD 2, PSA 61.96, QED 0.52
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: KWJAATQOHSNKKF-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 277.28, ALogP 2.08, HBA 2, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: YNNDMPDXHLCLFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)cc1
InChIKey: OLFHWLBNRYMRHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)cc1
InChIKey: OMYNTAVJGIMZEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: BUKMKYKVQNZQIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: UNFFXYYRKZXWTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: GILABDHBGLUSKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: OUJHBERYAUVLTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)c1
InChIKey: SUFPUHQDHNFGBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)c1
InChIKey: VSHYUOKXZPCJBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)c1
InChIKey: BKBCRSVWCIXPKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)c1
InChIKey: HMPLJYASSILSDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIKey: LAOXQBJHKSGGMY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.24, ALogP 2.12, HBA 5, HBD 2, PSA 110.73, QED 0.54
Compound (SMILES): Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIKey: SYRGMMJIEWOFNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.24, ALogP 2.12, HBA 5, HBD 2, PSA 110.73, QED 0.54
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc([N+](=O)[O-])c23)n1
InChIKey: ROBXRDUFZLGKKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)n1
InChIKey: LKDORBUSAGMDHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIKey: YBRPAXPNKCZYHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIKey: MJQJDUKJKFUMEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccccc23)n1
InChIKey: HVRWKGMEVRIHCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.14, ALogP 2.81, HBA 3, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc(N)c23)n1
InChIKey: CMFHDFQKVONYPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ccc2[nH]cc(-c3nc(N)ncc3I)c2c1
InChIKey: BKUUPSPVSDKWTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ccc2c(-c3nc(N)ncc3I)c[nH]c2c1
InChIKey: AIBYTTZDYVGOSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c(N)cccc23)n1
InChIKey: DYYPBYQGMZIFTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PQRQSEBAGUHPRH-XDIGFQIYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 815.93, ALogP -3.05, HBA 10, HBD 12, PSA 325.84, QED 0.02
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(N(C)C)cc2)C(C)(C)CCC1
InChIKey: MILMRFNLYUZXPC-FSDIUQKZSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding affinity to human recombinant His-MBP-tagged RBP4 (19 to 201 residues) expressed in Escherichia coli BL21(DE3)pLysS using biotin-aminohexanoic acid-CPSSHSSLTERHKILHRLLQEGSPS-CONH2 peptide as substrate assessed as dissociation constant preincubated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: Kd = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 418.63, ALogP 7.22, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCOCC2)C(C)(C)CCC1
InChIKey: XHPKRVYZMVFULC-SFZCRTJJSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at His-tagged recombinant human sRBP expressed in Escherichia coli BL21(DE3) assessed as disruption of ROH-sRBP-TTR protein interaction after 2 hr by TR-FRET assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 369.55, ALogP 5.38, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(C)(=O)=O)cc4c(=O)c3c2)cn1
InChIKey: HPFFXKLJHGEJTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.43, ALogP 2.52, HBA 6, HBD 1, PSA 93.95, QED 0.59
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)O
InChIKey: WKESFWWKRDQART-VURMDHGXSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.49, ALogP 3.17, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCC(O)CO
InChIKey: RKUMZEVCWKZXFV-LCLDVOFVSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of TLK2 (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.39, ALogP 1.94, HBA 6, HBD 4, PSA 103.18, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: AYNVIPPTDMPZRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.47, ALogP 2.37, HBA 6, HBD 1, PSA 97.19, QED 0.56
Compound (SMILES): CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: CJNRNWLLZDWPDT-UITAMQMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 259.26, ALogP 0.8, HBA 5, HBD 1, PSA 63.16, QED 0.76
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: OQZNCAIFCVGTSZ-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 273.29, ALogP 1.19, HBA 5, HBD 1, PSA 63.16, QED 0.82
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ILLXEUXWCCUOCH-WDZFZDKYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.84
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: FSOXXUBGNVMVGH-WQLSENKSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 301.35, ALogP 1.97, HBA 5, HBD 1, PSA 63.16, QED 0.68
Compound (SMILES): CC(C)CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: JLSDXZDLSSIKNL-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 301.35, ALogP 1.83, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): CC(C)CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: DQUFBQPETORSKP-JYRVWZFOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 315.37, ALogP 2.22, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): C=CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ZXBILXRDKWZLIW-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 285.3, ALogP 1.36, HBA 5, HBD 1, PSA 63.16, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC1CC1
InChIKey: OBKVROGZKBOQSW-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.33, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NC1CCCC1
InChIKey: QCVHGXFDDAVZBK-JYRVWZFOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 313.36, ALogP 2.12, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCO
InChIKey: LATJGQBXCNBXAP-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 289.29, ALogP 0.17, HBA 6, HBD 2, PSA 83.39, QED 0.77
Compound (SMILES): COCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: AWHBOWPNZZVSPD-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 303.32, ALogP 0.82, HBA 6, HBD 1, PSA 72.39, QED 0.66
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCCO
InChIKey: DXSGRMSWVFDIRT-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.32, ALogP 0.56, HBA 6, HBD 2, PSA 83.39, QED 0.63
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCCCCO
InChIKey: DDMNOPXTRPXXIY-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.37, ALogP 1.34, HBA 6, HBD 2, PSA 83.39, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN1CCOCC1
InChIKey: XWMJILWGGGHVMC-UVTDQMKNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.4, ALogP 0.51, HBA 7, HBD 1, PSA 75.63, QED 0.79
Compound (SMILES): CC(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ALNRNLPKRKHAJQ-YHYXMXQVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 287.28, ALogP 0.72, HBA 5, HBD 1, PSA 80.23, QED 0.77
Compound (SMILES): CCOC(=O)C(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: WTULRBFXIGDPPX-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.31, ALogP 0.26, HBA 7, HBD 1, PSA 106.53, QED 0.47
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2
InChIKey: ORKOHXAJFGRZCL-LCYFTJDESA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [gamma-32P] ATP
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 320.35, ALogP 2.34, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(N)(=O)=O)cc4c(=O)c3c2)cn1
InChIKey: KKTIIYBITFAHGL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.42, ALogP 1.76, HBA 6, HBD 2, PSA 119.97, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: LPDWDIUXYGHQGU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.44, ALogP 2.02, HBA 6, HBD 2, PSA 105.98, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: AEOVORPOZVUOMW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.53, ALogP 3.15, HBA 6, HBD 1, PSA 97.19, QED 0.5
Compound (SMILES): CN(Cc1cnccn1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: GCIOMFVBXHMGAC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.55, ALogP 2.73, HBA 8, HBD 1, PSA 122.97, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: CYYXYRAFMGQZTC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.57, ALogP 3.94, HBA 6, HBD 1, PSA 97.19, QED 0.39
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CCC5)cc4c(=O)c3c2)cn1
InChIKey: LZIMGNJOIGBJMI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.48, ALogP 2.51, HBA 6, HBD 1, PSA 97.19, QED 0.55
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CC(F)C5)cc4c(=O)c3c2)cn1
InChIKey: WZDLFQBBDQTFJF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.47, ALogP 2.46, HBA 6, HBD 1, PSA 97.19, QED 0.53
Compound (SMILES): COCCCN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: NRMBCLVVHWHCEG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.55, ALogP 2.77, HBA 7, HBD 1, PSA 106.42, QED 0.4
Compound (SMILES): CN([C@H]1CCOC1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: NEDWINMOGNFOQD-IBGZPJMESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.54, ALogP 2.53, HBA 7, HBD 1, PSA 106.42, QED 0.49
Compound (SMILES): CN(C[C@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-FQEVSTJZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: OFIIDVYQPHIIQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: VHKRTWNLRWRPSB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: XFRIJNLVUBEUHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: RPOUFRITOYFTAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: JMIZTNPQJJRDDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: CZKJPGUZYCCIBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)cc1
InChIKey: HXWFXXGMKYYPHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: OJPVVBOYJLHWSN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)cc1
InChIKey: MSLWWRMLJLZMMQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)cc1
InChIKey: RKCAMRCDULMSHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)cc1
InChIKey: UQESBGWHJZQQAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIKey: FUNHEVBLXUQXLG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.44, ALogP 3.79, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: ZMVCPWQWTYDCHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 929.18, ALogP 7.75, HBA 16, HBD 0, PSA 129.76, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: JJIBAQPGIKFZRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 985.29, ALogP 8.61, HBA 16, HBD 0, PSA 129.76, QED 0.04
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: CLZFBRKWSABTPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1013.34
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCCc1cn(CCCCCCCCCCn2cc(CCCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: KGEGCSUUIDNIBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1041.4
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCOCCOCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: LQTCRFLMOJHQHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 933.12, ALogP 5.44, HBA 18, HBD 0, PSA 148.22, QED 0.07
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: ZUGNJYHFOIGGOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 989.23, ALogP 6.31, HBA 18, HBD 0, PSA 148.22, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCOCCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: XPOOQWFDTCQYTN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1033.28