lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1COc2ccc(-c3cc(C(F)(F)F)nn3-c3cccc(F)c3)cc2N1
InChIKey: YCIRKPXWAZZTKP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.3, ALogP 4.03, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): O=C1COc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2N1
InChIKey: NMJZIJZDIXPWLL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 393.75, ALogP 4.54, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): O=C1COc2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)cc2N1
InChIKey: FAJXGBRGDUGRJY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 393.75, ALogP 4.54, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): Cc1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: CMFFEQLOOLNLFE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.33, ALogP 4.2, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: GADDPWPWZOYFMH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 373.33, ALogP 4.2, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): CCc1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: ZOGCMGCETZMJHG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.36, ALogP 4.45, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: KLPDOSFCNONAFF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.32, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(F)c2c(c1)NC(=O)CO2
InChIKey: WEKSEXQGHQCYBF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.31, ALogP 4.48, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(Cl)c2c(c1)NC(=O)CO2
InChIKey: WDYCDBMOJVBUFD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.77, ALogP 4.99, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(C)c2c(c1)NC(=O)CO2
InChIKey: FDFMYVGKENHMGM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.35, ALogP 4.64, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2
InChIKey: GBRZTUJCDFSIHM-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition AChE (unknown origin) using ATCI as substrate assessed as hydrolysis of ATCI after 10 mins measured every 1 min for 10 times
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 424.54, ALogP 5.55, HBA 5, HBD 3, PSA 79.15, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccn1)c1cc(C(=O)/C=C/c2ccccn2)c(O)cc1O
InChIKey: MJGUEPAOICKWHW-FIFLTTCUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.38, ALogP 3.68, HBA 6, HBD 2, PSA 100.38, QED 0.51
Compound (SMILES): CC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)cc1O
InChIKey: SIUYNQHRXWNBJP-DUXPYHPUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 17740 nM (pChEMBL 4.75)
Descriptors: MW 326.3, ALogP 2.93, HBA 6, HBD 2, PSA 93.06, QED 0.66
Compound (SMILES): OC(C#CCOCc1ccccc1)c1ccccc1
InChIKey: COFBXHUMGROACV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.31, ALogP 2.94, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): CCCCCC(O)C#CCOCc1ccc(SC)cc1
InChIKey: WGLVBLVVAINXHI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.44, ALogP 3.87, HBA 3, HBD 1, PSA 29.46, QED 0.45
Compound (SMILES): COc1ccc(C(O)C#CCOCc2ccc(SC)cc2)cc1
InChIKey: IAEQRPCRWHHQLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.43, ALogP 3.67, HBA 4, HBD 1, PSA 38.69, QED 0.5
Compound (SMILES): COc1cccc(C(O)C#CCOCc2ccc(SC)cc2)c1OC
InChIKey: FTJUSUKKUUMZNX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 358.46, ALogP 3.68, HBA 5, HBD 1, PSA 47.92, QED 0.46
Compound (SMILES): COc1ccc(C(O)C#CCOCc2ccc(SC)cc2)c(OC)c1OC
InChIKey: AYFJLRULTZORCN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 388.49, ALogP 3.69, HBA 6, HBD 1, PSA 57.15, QED 0.42
Compound (SMILES): COc1ccc(C(O)C#CCOCc2ccc(SC)cc2)cc1OC
InChIKey: ISRZAUGKZBVVLD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.46, ALogP 3.68, HBA 5, HBD 1, PSA 47.92, QED 0.46
Compound (SMILES): COc1cc(C(O)C#CCOCc2ccc(SC)cc2)cc(OC)c1OC
InChIKey: MHGLDZADGCMASX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.49, ALogP 3.69, HBA 6, HBD 1, PSA 57.15, QED 0.42
Compound (SMILES): CSc1ccc(COCC#CC(O)c2ccc(C#N)cc2)cc1
InChIKey: VFUIURJCGWMQLV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 323.42, ALogP 3.53, HBA 4, HBD 1, PSA 53.25, QED 0.52
Compound (SMILES): CSc1ccc(COCC#CC(O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: UXAFZMDWBSYVLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 343.4, ALogP 3.57, HBA 5, HBD 1, PSA 72.6, QED 0.29
Compound (SMILES): CSc1ccc(COCC#CC(O)c2ccc(F)cc2)cc1
InChIKey: QIJREDKEDORFEO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 316.4, ALogP 3.8, HBA 3, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): CSc1ccc(COCC#CC(O)c2ccc(C(C)C)cc2)cc1
InChIKey: ZOQDOFLGVFJGBQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.49, ALogP 4.79, HBA 3, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1
InChIKey: MGCVZCZJPOZRQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.63, ALogP 4.71, HBA 5, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIKey: AKQQWIZLJKLJED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.63, ALogP 4.71, HBA 5, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIKey: JCMHZWCHZNAFHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.02, ALogP 4.21, HBA 5, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1
InChIKey: JFQGJCMLAGJOFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 471.65, ALogP 5.07, HBA 5, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIKey: QFWIDJLAEBFXSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.65, ALogP 5.07, HBA 5, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIKey: VGMBHJAWCLZXJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.03, ALogP 4.57, HBA 5, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(C(=O)N2CCS(=O)(=O)CC2)s1
InChIKey: XRNFMZFFBWORHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 485.63, ALogP 4.71, HBA 5, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)c(C(=O)N2CCS(=O)(=O)CC2)s1
InChIKey: GXMISGZAEMRZRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.63, ALogP 4.71, HBA 5, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)c(C(=O)N2CCS(=O)(=O)CC2)s1
InChIKey: RZDOEGLIEPGGGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.02, ALogP 4.21, HBA 5, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(CN2CCS(=O)(=O)CC2)s1
InChIKey: YZLQVSPFQNEVGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.65, ALogP 5.07, HBA 5, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)c(CN2CCS(=O)(=O)CC2)s1
InChIKey: YRUILPAEUQVQOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 471.65, ALogP 5.07, HBA 5, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)c(CN2CCS(=O)(=O)CC2)s1
InChIKey: WGXBHRVGEZCNPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.03, ALogP 4.57, HBA 5, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(N2CCS(=O)(=O)CC2)s1
InChIKey: VRPGNWGNMYKKMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 457.62, ALogP 5.08, HBA 5, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)c(N2CCS(=O)(=O)CC2)s1
InChIKey: HOKHWTDLICKBAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.62, ALogP 5.08, HBA 5, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(CC(=O)N2CCS(=O)(=O)CC2)n1
InChIKey: WTKPMQWTOCYPSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 483.59, ALogP 3.23, HBA 6, HBD 2, PSA 113.4, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N2CCS(=O)(=O)CC2)n1
InChIKey: ZTXJXRZDKINTFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 483.59, ALogP 3.23, HBA 6, HBD 2, PSA 113.4, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(C(=O)N2CCS(=O)(=O)CC2)n1
InChIKey: KHEFYBPNPJFFNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.57, ALogP 3.68, HBA 6, HBD 2, PSA 113.4, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(C(=O)N2CCS(=O)(=O)CC2)n1
InChIKey: WJQBKXOPDPKUHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.57, ALogP 3.68, HBA 6, HBD 2, PSA 113.4, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CC[S+]([O-])CC2)c(NC(=O)Nc2cccc3ccccc23)s1
InChIKey: DXLJFZKURZWONB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.63, ALogP 5.05, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCSCC2)c(NC(=O)Nc2cccc3ccccc23)s1
InChIKey: WDVYMIJZYQKAKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.63, ALogP 6.03, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1
InChIKey: SNHWMEWYAPKRQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.59, ALogP 4.8, HBA 4, HBD 3, PSA 90.54, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIKey: DZDUPTAFPKDCMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.59, ALogP 4.8, HBA 4, HBD 3, PSA 90.54, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIKey: LQBNFRZCEVSSNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.98, ALogP 4.31, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNS(=O)(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1
InChIKey: XHMFMQGWODYKDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.65, ALogP 4.22, HBA 5, HBD 3, PSA 107.61, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIKey: LEWJIOBXCCELHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 500.65, ALogP 4.22, HBA 5, HBD 3, PSA 107.61, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIKey: FELHHUWGRFSJNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 485.03, ALogP 3.72, HBA 5, HBD 3, PSA 107.61, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2cccc3ccccc23)s1
InChIKey: MOBGBOCWWCEVPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.56, ALogP 4.41, HBA 4, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIKey: MCCCQHVAQWKHOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.56, ALogP 4.41, HBA 4, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIKey: DSRMLQNKFVIYEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.95, ALogP 3.92, HBA 4, HBD 3, PSA 90.54, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(C#N)c3ccccc23)s1
InChIKey: YHGAPAQLEKBNJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.6, ALogP 4.68, HBA 5, HBD 3, PSA 114.33, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc(Cl)c2)s1
InChIKey: RHYKVYANADVBEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 448.98, ALogP 4.31, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1
InChIKey: KYVQQNOHFDBOMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.42, ALogP 4.96, HBA 4, HBD 3, PSA 90.54, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1
InChIKey: MACDNKLDMKLWQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.42, ALogP 4.96, HBA 4, HBD 3, PSA 90.54, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc3c(c2)OCO3)s1
InChIKey: VLRCGUBMGVVHOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.54, ALogP 3.38, HBA 6, HBD 3, PSA 109, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)CC2)c1
InChIKey: GCUKFYHJNICDDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.56, ALogP 3.96, HBA 4, HBD 3, PSA 90.54, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(C#N)cc2Cl)s1
InChIKey: QMQOECAQCLFDFB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.99, ALogP 4.18, HBA 5, HBD 3, PSA 114.33, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(F)c(Cl)c2Cl)s1
InChIKey: NGVXGGIZVSBZHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.41, ALogP 5.1, HBA 4, HBD 3, PSA 90.54, QED 0.51
Compound (SMILES): COCCOCCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
InChIKey: LJPCFUFLIRTMMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 585.55, ALogP 5.33, HBA 6, HBD 2, PSA 100.21, QED 0.39
Compound (SMILES): COCCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
InChIKey: QUGXAVNFYMLVLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 541.5, ALogP 5.32, HBA 5, HBD 2, PSA 90.98, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCC(=O)N(CC(N)=O)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1
InChIKey: AGNVPTNJYSCESG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 540.47, ALogP 4.16, HBA 5, HBD 3, PSA 124.84, QED 0.53
Compound (SMILES): CC1(C)OCC(CN2CCN(C(=O)c3cc(C(C)(C)C)sc3NC(=O)Nc3cccc(Cl)c3Cl)CCC2=O)O1
InChIKey: SZUALHHRXIZANV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 597.57, ALogP 5.82, HBA 6, HBD 2, PSA 100.21, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCC(=O)N(CCC(N)=O)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1
InChIKey: LOXPEARIDHTHOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.5, ALogP 4.55, HBA 5, HBD 3, PSA 124.84, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCC(=O)N(Cc3nn[nH]n3)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1
InChIKey: QHLOUMZUMZRBEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 565.49, ALogP 4.38, HBA 7, HBD 3, PSA 136.21, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
InChIKey: AIMPIOYNXLAVIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 497.45, ALogP 5.3, HBA 4, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
InChIKey: SIUIQMQVKUUQQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 554.54, ALogP 5.23, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2ccc(F)c(Cl)c2Cl)CCC1=O
InChIKey: JFAYKLGHUXFQQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 572.53, ALogP 5.37, HBA 5, HBD 2, PSA 84.99, QED 0.46
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C/CC(C)(C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: KMAHDCOQZGMIDT-MYUNWEJGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.57, ALogP 4.92, HBA 3, HBD 3, PSA 60.69, QED 0.51
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C\CC(C)(C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: KMAHDCOQZGMIDT-RZONBPTLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 364.57, ALogP 4.92, HBA 3, HBD 3, PSA 60.69, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(C[C@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)cc1
InChIKey: GKTSXRHLYUJTSU-QHCPKHFHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse FXR expressed in HEK293 cells co-expressing mouse RXRalpha and ECRE-luc by luciferase reporter gene assay
Measurement: EC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 450.62, ALogP 4.01, HBA 5, HBD 1, PSA 45.17, QED 0.69
Compound (SMILES): CCCCc1ccc([C@@H](CC(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: SPFSVEKWCKWVLI-DEOSSOPVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse FXR expressed in HEK293 cells co-expressing mouse RXRalpha and ECRE-luc by luciferase reporter gene assay
Measurement: EC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 342.48, ALogP 6.43, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): CCCc1ccccc1OCC(O)COc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: KJDYLMKAHXVKSK-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.56, ALogP 3.95, HBA 6, HBD 2, PSA 67.79, QED 0.46
Compound (SMILES): CCCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: BBLKHBOCIABIID-BUFPPZMGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 529.69, ALogP 5.11, HBA 5, HBD 3, PSA 87.3, QED 0.26
Compound (SMILES): CCCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: DYMIBJQHUZZTNM-BUFPPZMGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 513.62, ALogP 4.94, HBA 5, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): CCCc1ccccc1NC(=O)[C@H](C)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: JZTQQHWVMVBCIQ-QIQQCEGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.59, ALogP 3.88, HBA 5, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): CCCc1ccccc1NC(=O)[C@H](C)NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: RQMSKIAWULOAOY-QIQQCEGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.52, ALogP 3.72, HBA 5, HBD 3, PSA 104.37, QED 0.57
Compound (SMILES): CCCc1ccccc1NC(=O)[C@H](CO)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: MKLDKDDHTSNMGD-IZILLXMLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.59, ALogP 2.86, HBA 6, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CCCc1ccccc1NC(=O)[C@H](CO)NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: XECYYKINMODBIT-IZILLXMLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.52, ALogP 2.69, HBA 6, HBD 4, PSA 124.6, QED 0.46
Compound (SMILES): CCCc1ccccc1NC(=O)[C@H](COC(C)(C)C)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: YKCAIXUKUUOOSX-FLVGQNKLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 525.7, ALogP 4.68, HBA 6, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): CCCc1ccccc1NC(=O)[C@H](COC(C)(C)C)NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: HNEPVJCTGZOQGS-FLVGQNKLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 509.63, ALogP 4.52, HBA 6, HBD 3, PSA 113.6, QED 0.43
Compound (SMILES): CCCc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: FUFBYVPUMKJSBV-FDJRJZQMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 545.69, ALogP 4.81, HBA 6, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CCCc1ccccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: VVKWVCIBDAHAII-BPTDDQHESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 559.71, ALogP 5.08, HBA 6, HBD 3, PSA 96.53, QED 0.22
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: CEGWYNRNQDQLNJ-YVMONPNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)O)cc2)S1
InChIKey: LXRKDEAFRQCTBN-YVMONPNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.25, ALogP 1.71, HBA 4, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CC1(C)CCCN(CCCCC2CCc3ccccc32)C1
InChIKey: MLNMFEKDRXPQAD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 285.48, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CC1(C)CCCN(CCCC2CCCc3[nH]ccc32)C1
InChIKey: HZCJOMWKTCLDET-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 274.45, ALogP 4.34, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CC1(C)CCCN(CCCc2cccc3occc23)C1.Cl
InChIKey: NPONZHCOURRGGK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 271.4, ALogP 4.49, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): CC1(C)CCCN(CCCc2cccc3sccc23)C1.Cl
InChIKey: PFFMKSYXPOYGLR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 287.47, ALogP 4.96, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC1(C)CCCN(CCCC2CCCc3sccc32)C1.Cl
InChIKey: NTPZSTTUYGGAGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 291.5, ALogP 5.07, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC1(C)CCCN(CCCCCC2CCCc3sccc32)C1.Cl
InChIKey: JLHHMMWQWYSMDK-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 319.56, ALogP 5.85, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CC1(C)CCCN(CCCC2CCCCc3ccccc32)C1.Cl
InChIKey: OGSXPPOVJNURSU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 299.5, ALogP 5.4, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC1(C)CCCN(CCCCC2CCCCc3ccccc32)C1.Cl
InChIKey: OKWYWNHTEMZZDL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 313.53, ALogP 5.79, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CC1(C)CCCN(Cc2cc3ccccc3o2)C1.Cl
InChIKey: ROWZTGIPQWTFPD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 243.35, ALogP 4.05, HBA 2, HBD 0, PSA 16.38, QED 0.79
Compound (SMILES): CC1(C)CCCN(CCCn2ccc3ccccc32)C1
InChIKey: ACSAOZJVYHAOLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 270.42, ALogP 4.15, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): CC1(C)CCCN(CCCn2nnc3ccccc32)C1.Cl
InChIKey: ISPJCNFCCDWYPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 272.4, ALogP 2.94, HBA 4, HBD 0, PSA 33.95, QED 0.86
Compound (SMILES): CC1(C)CCCN(CCCc2c[nH]c3ccccc23)C1
InChIKey: VNYDYEOBIYASNS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 270.42, ALogP 4.22, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CC1(C)CCCN(CCCCC2CCCCC2)C1.Cl
InChIKey: SQLPQBLCEKUPJK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 251.46, ALogP 4.86, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CC1(C)CCCN(CC(=O)Nc2nc3c(s2)C(=O)CCC3)C1.Cl
InChIKey: CXLKBYVXESTINI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.45, ALogP 2.72, HBA 5, HBD 1, PSA 62.3, QED 0.93