lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: KHLYWWLUEXYFFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.35, ALogP 2.66, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3ccc4c(c3)OCO4)ccc12
InChIKey: TZNGVVBPDDSCPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.35, ALogP 2.82, HBA 6, HBD 1, PSA 69.93, QED 0.72
Compound (SMILES): CN(C)CCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: JTKISZOLXCFEFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 323.39, ALogP 3.48, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): C[C@H](Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12)C(N)=O
InChIKey: FDHJKAGVDRFFQQ-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.81, ALogP 3.31, HBA 5, HBD 2, PSA 94.56, QED 0.65
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: IFNCLVZGLHQBDT-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 364.4, ALogP 2.83, HBA 5, HBD 1, PSA 85.77, QED 0.7
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: QJWPAVVFJOUUOW-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 398.85, ALogP 3.48, HBA 5, HBD 1, PSA 85.77, QED 0.66
Compound (SMILES): CNC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: SQDHAAAUCSVUIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.79, ALogP 3.31, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): CCNCc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12.CS(=O)(=O)O
InChIKey: UZTXBVFHHZUGOB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.36, ALogP 3.62, HBA 4, HBD 1, PSA 51.47, QED 0.7
Compound (SMILES): CC(C)NCc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12.CS(=O)(=O)O
InChIKey: SDHGGDOTYINHTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.38, ALogP 4.01, HBA 4, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): N#CCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: QXYWJHCXXQZBTQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.31, ALogP 3.44, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): N#CCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: GJOXPEUFUOYRAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.75, ALogP 4.09, HBA 4, HBD 0, PSA 63.23, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: PADVZYVDHJUUGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 300.74, ALogP 4.33, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NC(C)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XTJAWYNXRXRTMU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 5.93, HBA 4, HBD 1, PSA 55.89, QED 0.4
Compound (SMILES): CCOC(=O)c1c(N=NC#N)sc(-c2ccccc2)c1C
InChIKey: GPDXZSAUHCBZLB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 299.36, ALogP 4.47, HBA 6, HBD 0, PSA 74.81, QED 0.47
Compound (SMILES): CCOC(=O)c1c(Cl)sc(-c2ccccc2)c1C
InChIKey: FZHHENRKEAZEEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.78, ALogP 4.55, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing mGluR2 receptor
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=c1ccsn1Cc1ccccc1
InChIKey: UJFZDOCYWCYDMB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 191.25, ALogP 1.96, HBA 3, HBD 0, PSA 22, QED 0.71
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)O[C@H]1CC[C@H](N)CC1
InChIKey: XYSQNPURJDRMJW-VRXNAAEZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 524.63, ALogP 4.38, HBA 9, HBD 3, PSA 131.28, QED 0.46
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)=NC=NC2N=C1NC(=O)OC[C@@H]1COCCN1
InChIKey: IWUDGWPMXMXFFH-LWAJAQLZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.59, ALogP 3.24, HBA 10, HBD 3, PSA 126.52, QED 0.44
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)O[C@H]1CC[C@@](C)(N)CC1
InChIKey: HVJQYIDZJSEHCZ-QFYVYTDBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.66, ALogP 4.77, HBA 9, HBD 3, PSA 131.28, QED 0.43
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXJCJWPPKSQMAS-IRNFSOKPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 764.01, ALogP 2.36, HBA 14, HBD 6, PSA 197.07, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(N)=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: GZHOJHFTKMXQGH-OLKBRDBOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 821.06, ALogP 1.87, HBA 15, HBD 6, PSA 229.16, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)N(C)C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: WBODNLRHFZFZRL-AVEHHPFBSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 849.11, ALogP 2.47, HBA 15, HBD 5, PSA 206.38, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: GYGBXZDZUKQHJD-NNGMSXMZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 835.09, ALogP 2.13, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): CCNC(=O)CO[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C
InChIKey: WCBXHPYMPQEGAY-AVEHHPFBSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 849.11, ALogP 2.52, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: IXMWCNIFWGHJOC-XERMRZLSSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 863.14, ALogP 2.9, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCC(F)(F)F)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: IQGVKYIDGRFXCE-NNGMSXMZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 903.08, ALogP 3.06, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC2CC2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RKNDLQGSQWPOFA-VGPIJIOQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 861.12, ALogP 2.66, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC2CCC2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: NMRLWMKRKBDFCI-IPMRICFTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 875.15, ALogP 3.05, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: GIMVCVJWFNWYLY-NNGMSXMZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 851.09, ALogP 2.06, HBA 16, HBD 6, PSA 224.4, QED 0.12
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCCO)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: XXTIXCMPDPZHTM-AVEHHPFBSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 865.11, ALogP 1.49, HBA 16, HBD 7, PSA 235.4, QED 0.13
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: LDMSYKCUHURSTO-XERMRZLSSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 879.14, ALogP 2.14, HBA 16, HBD 6, PSA 224.4, QED 0.11
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC2CCOCC2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: WFIWBTKNMQOMPT-YDDUQSQLSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 905.18, ALogP 2.68, HBA 16, HBD 6, PSA 224.4, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: PKZZHLQWKRGZOA-ZGROBJLSSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 911.18, ALogP 3.7, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)Nc2cnccn2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YEOAVXJCIVJHKB-DUKQMIGRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 899.13, ALogP 2.81, HBA 17, HBD 6, PSA 240.95, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)Nc2ccncn2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: UABCMPXZDSFWKE-DUKQMIGRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 899.13, ALogP 2.81, HBA 17, HBD 6, PSA 240.95, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YBCCBIKMVRIPEM-XERMRZLSSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 863.14, ALogP 2.91, HBA 15, HBD 6, PSA 215.17, QED 0.12
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCCCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ILWSLNOWJSEIRO-DXQYTPLWSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 877.17, ALogP 3.3, HBA 15, HBD 6, PSA 215.17, QED 0.11
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCCCCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: DCVGDSCSTXHCPC-AKKPDTAGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 891.19, ALogP 3.69, HBA 15, HBD 6, PSA 215.17, QED 0.1
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2cccc(C(=O)NC)c2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: FOFBPKXHLHATNJ-VNNUEHGTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 911.18, ALogP 3.94, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ZFYIRNNYUMFQLA-VNNUEHGTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 911.18, ALogP 3.94, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: OEPMCVDLHCKLRR-AGOZORETSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 847.1, ALogP 2.27, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@H]1C
InChIKey: OZJUFIHRQPYVCO-LZXQFWQFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 819.09, ALogP 3.01, HBA 14, HBD 5, PSA 194.94, QED 0.19
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: YUYFYZDMDXXANM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 292.36, ALogP 2.51, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc3ccccc3c2)c1
InChIKey: LEFZAXRFLOOQFE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 3.66, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc3ncccc3c2)c1
InChIKey: ASEVZBVOBGBCEM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): O=C(O)CCCc1c[nH]c2ccccc12
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 = 757000 nM (pChEMBL 3.119999885559082)
Descriptors: MW 203.24, ALogP 2.58, HBA 1, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JMEKLKBPAWJBOV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
Measurement: Kd = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 590.49, ALogP 6.4, HBA 3, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): COC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIKey: PXOVHWCIJDUPOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human recombinant GluR5 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx by luminescence reporter assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 247.32, ALogP 3.09, HBA 4, HBD 1, PSA 52.32, QED 0.83
Compound (SMILES): CCCOC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIKey: ASPZLOAYQGNTOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 275.37, ALogP 3.87, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): Cc1c(-c2ccccc2)sc(N)c1C(=O)OC(C)(C)C
InChIKey: RUHLAOLIEGUBKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 289.4, ALogP 4.26, HBA 4, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): NC(=O)c1c(N)sc2c1CCCC2
InChIKey: FFAKFORHXDNYEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of HIV-1 HXB2 reverse transcriptase p66/p51 after 10 mins by fluorescence spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 196.27, ALogP 1.31, HBA 3, HBD 2, PSA 69.11, QED 0.71
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCC1CCNCC1
InChIKey: JLLZADRFOWOBPP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 538.66, ALogP 4.5, HBA 9, HBD 3, PSA 117.29, QED 0.41
Compound (SMILES): CCOc1ccc(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: QPZBPJFUTKWAKA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 292.36, ALogP 2.59, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CCOC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIKey: FXPVOLWQNNGFHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): Cc1c(-c2ccccc2)sc(N)c1C#N
InChIKey: ALTJGNDYZQYJSC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 214.29, ALogP 3.18, HBA 3, HBD 1, PSA 49.81, QED 0.79
Compound (SMILES): CCOC(=O)c1c(N=C=S)sc(-c2ccccc2)c1C
InChIKey: NWPJOIRNUVSDJE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 303.41, ALogP 4.63, HBA 5, HBD 0, PSA 38.66, QED 0.47
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCC1CCNCC1
InChIKey: HKJCXQLAQCWDCR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 524.63, ALogP 4.11, HBA 9, HBD 3, PSA 117.29, QED 0.45
Compound (SMILES): Cc1c(-c2ccccc2)sc(N)c1C(=O)c1ccccc1
InChIKey: DUMIHKYUAPGCHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 293.39, ALogP 4.54, HBA 3, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cccnc1
InChIKey: VRGIEBZERGTIMZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.78, ALogP 2.93, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccnc1
InChIKey: SVOUJIKMNRIVIS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.81, ALogP 3.24, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccccc2Cl)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OZJDKUMSRQSURZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 538.95, ALogP 5.9, HBA 3, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: FWEMQPXASKKIMV-UILVTTEASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human NK3 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1272.52
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccnc1
InChIKey: SXLOXVGSMMFQBV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 312.78, ALogP 2.85, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCC1CCCNC1
InChIKey: IZUJRRQQMYQCBU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 524.63, ALogP 4.11, HBA 9, HBD 3, PSA 117.29, QED 0.45
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: JZSPHTPWUXNQGB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cccnc2)c1
InChIKey: VORBWNVMSMVSMS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 294.33, ALogP 1.9, HBA 5, HBD 1, PSA 77.52, QED 0.91
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCn1ccnc1
InChIKey: RWAFVRRIJKQZIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.59, ALogP 4, HBA 10, HBD 2, PSA 123.08, QED 0.38
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIKey: DPLLLUXBJYFAKR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.39, ALogP 2.98, HBA 4, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): CCOC(=O)c1c(N=NN(C)C)sc(-c2ccccc2)c1C
InChIKey: ZVOOLNVRBRNKHS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 317.41, ALogP 4.46, HBA 5, HBD 0, PSA 54.26, QED 0.46
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCN1CCCCC1
InChIKey: VDEFSHMEYOAABL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 538.66, ALogP 4.59, HBA 9, HBD 2, PSA 108.5, QED 0.46
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCC1CCCCN1
InChIKey: LXEFMJMGOVUZJS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.63, ALogP 4.25, HBA 9, HBD 3, PSA 117.29, QED 0.45
Compound (SMILES): CCOC(=O)c1c(N)sc(-c2ccc(OC)cc2)c1C
InChIKey: MVSLPTXAIZOIBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 291.37, ALogP 3.49, HBA 5, HBD 1, PSA 61.55, QED 0.88
Compound (SMILES): CCOC(=O)c1c(N)sc(-c2ccc(F)cc2)c1C
InChIKey: XKPOWAVHFBXFHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 279.34, ALogP 3.62, HBA 4, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCN1CCNCC1
InChIKey: OEIFFQPPBJFHDE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 539.64, ALogP 3.01, HBA 10, HBD 3, PSA 120.53, QED 0.42
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OC[C@@H]1COCCN1
InChIKey: MZXYVIPIHWTADU-LWAJAQLZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.6, ALogP 3.1, HBA 10, HBD 3, PSA 126.52, QED 0.45
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cccnc2)c(OC)cc1Cl
InChIKey: OTFKFIWLDAHEKF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.78, ALogP 2.55, HBA 5, HBD 1, PSA 77.52, QED 0.91
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cccnc1
InChIKey: RQSBJKFFDPIXKJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.3, ALogP 2.03, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cccnc2)c(OC)cc1C
InChIKey: POIKSDXLSQAIPI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 308.36, ALogP 2.21, HBA 5, HBD 1, PSA 77.52, QED 0.92
Compound (SMILES): CCOC(=O)c1c(N)sc(-c2ccccc2Cl)c1C
InChIKey: ZEPRJTIROOGJSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.79, ALogP 4.14, HBA 4, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: WIVNPGXPJBBZQH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.32, ALogP 3.17, HBA 4, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N=NN2CCOCC2)sc(-c2ccccc2)c1C
InChIKey: RCOGMGFFZKIOTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 359.45, ALogP 4.23, HBA 6, HBD 0, PSA 63.49, QED 0.59
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCN1CCOCC1
InChIKey: KEVRXXIPROHNSG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 540.63, ALogP 3.44, HBA 10, HBD 2, PSA 117.73, QED 0.47
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cccnc2)c(OC)cc1Br
InChIKey: PQFJADGTMJOMLH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 373.23, ALogP 2.66, HBA 5, HBD 1, PSA 77.52, QED 0.87
Compound (SMILES): CN(Cc1ccc(F)c(C(F)(F)F)c1)C(=O)C(C)(CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XNEWLEJBYAVWCK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
Measurement: Kd = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 602.5, ALogP 6.54, HBA 3, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): N#C/N=C(\NCCCn1ccnc1)NCC1CC1
InChIKey: VERXANXYSKNMDQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 246.32, ALogP 0.7, HBA 4, HBD 2, PSA 78.03, QED 0.34
Compound (SMILES): Cc1cncn1CCCN1Cc2c(sc3c2CCCC3)NC1=S
InChIKey: BOPIZVHAUBIFSR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.53, ALogP 3.73, HBA 4, HBD 1, PSA 33.09, QED 0.86
Compound (SMILES): NCCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: FQPKIJJOVFKDLD-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 475.49, ALogP 2.38, HBA 6, HBD 4, PSA 144.74, QED 0.29
Compound (SMILES): N#C/N=C(\NCCCn1ccnc1)Nc1ccccc1
InChIKey: GVTVTJZWUGQFQV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 268.32, ALogP 1.81, HBA 4, HBD 2, PSA 78.03, QED 0.38
Compound (SMILES): NCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: MCOSCXHFRIEKOB-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 461.46, ALogP 1.99, HBA 6, HBD 4, PSA 144.74, QED 0.31
Compound (SMILES): N#C/N=C(\NCCCn1ccnc1)Nc1ccc(Br)cc1
InChIKey: DVSMXQYCCRPHED-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.22, ALogP 2.57, HBA 4, HBD 2, PSA 78.03, QED 0.38
Compound (SMILES): N#C/N=C(\NCCCn1ccnc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: BYSNOMDOJAYSOU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.32, ALogP 2.83, HBA 4, HBD 2, PSA 78.03, QED 0.38
Compound (SMILES): COc1cc2oc3c(NCc4c(Cl)cccc4Cl)n[nH]c3c2cc1OC
InChIKey: WQWHLADAEXNRBL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.24, ALogP 5.25, HBA 5, HBD 2, PSA 72.31, QED 0.49
Compound (SMILES): COc1cc2sc3c(NCc4c(C)cccc4Cl)n[nH]c3c2cc1OC
InChIKey: WZQQWNBXMZORME-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.89, ALogP 5.37, HBA 5, HBD 2, PSA 59.17, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)c1c(NCc3c(Cl)cccc3Cl)n[nH]c1-2
InChIKey: WUILAEAQNQSPNS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.31, ALogP 4.16, HBA 6, HBD 2, PSA 93.31, QED 0.48
Compound (SMILES): CCOc1cccc2c1C1=C(C(c3ccc(Br)cc3)O2)C(c2ccc(Br)cc2)n2ncnc2N1C
InChIKey: KLAAVEAJEAVAOF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase reporter assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 594.31, ALogP 6.79, HBA 6, HBD 0, PSA 52.41, QED 0.26
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNC1=NCCCN1
InChIKey: ANGDPTFGRFDVLH-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 543.57, ALogP 1.97, HBA 8, HBD 5, PSA 155.14, QED 0.21
Compound (SMILES): CC(C)c1ccc(N/C(=N/C#N)NCCCn2ccnc2)cc1
InChIKey: DVRZIQAIMUYGGX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 310.41, ALogP 2.94, HBA 4, HBD 2, PSA 78.03, QED 0.37
Compound (SMILES): COc1ccc(N/C(=N/C#N)NCCCn2ccnc2)cc1
InChIKey: QIRPALDJRGQMFT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 298.35, ALogP 1.82, HBA 5, HBD 2, PSA 87.26, QED 0.37
Compound (SMILES): COc1ccc(N/C(=N/C#N)NCCCn2ccnc2)cc1OC
InChIKey: XWSDQAGHDSZHDJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 328.38, ALogP 1.83, HBA 6, HBD 2, PSA 96.49, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1C2
InChIKey: XJVMQJCEZHAOTI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.27, ALogP 4.92, HBA 4, HBD 2, PSA 59.17, QED 0.51
Compound (SMILES): CN1C2=C(C(c3ccc(Br)cc3)Oc3ccc(F)cc32)C(c2ccc(Br)cc2)n2ncnc21
InChIKey: XINIOUUODXKWOD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase reporter assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 568.24, ALogP 6.53, HBA 5, HBD 0, PSA 43.18, QED 0.28