lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1
InChIKey: SFSGIDJMRRLJFG-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.52, ALogP 2.79, HBA 6, HBD 3, PSA 96.17, QED 0.72
Compound (SMILES): C[C@H]1CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1
InChIKey: SFSGIDJMRRLJFG-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.52, ALogP 2.79, HBA 6, HBD 3, PSA 96.17, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIKey: KQPYNSZSDXTKLG-RUDMXATFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.28, ALogP 5.47, HBA 6, HBD 1, PSA 115.33, QED 0.3
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIKey: JFFQDELRJWFZIL-XCVCLJGOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.28, ALogP 5.47, HBA 6, HBD 1, PSA 115.33, QED 0.3
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(F)cc3c2=O)cc1
InChIKey: QGGFOIODGFERBM-NYYWCZLTSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 431.38, ALogP 4.3, HBA 6, HBD 1, PSA 115.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(Br)cc3c2=O)cc1
InChIKey: ASHQLYIIPSCOCR-NYYWCZLTSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 492.29, ALogP 4.93, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1csc(-c2ccccc2)n1
InChIKey: JIAWJFDUDGFMGF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 370.48, ALogP 5.33, HBA 3, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: VXUVQKPRQMGSLY-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.46, ALogP 5.87, HBA 1, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1ccc(-c2cccc(CO)c2)s1
InChIKey: MFVURJXQWWTYIK-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 399.51, ALogP 5.43, HBA 3, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)s2)c1
InChIKey: XNTNEHRWMGDYIB-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 394.5, ALogP 5.81, HBA 3, HBD 1, PSA 52.89, QED 0.46
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1ccc(-c2cccc3[nH]ccc23)s1
InChIKey: XYSQJZPYJSUBGF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 408.53, ALogP 6.42, HBA 2, HBD 2, PSA 44.89, QED 0.35
Compound (SMILES): CCn1nccc1NC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: RREWXFWIJFLGBI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 444.33, ALogP 3.94, HBA 7, HBD 2, PSA 103.13, QED 0.49
Compound (SMILES): Cc1nc2nc(C(=O)Nc3ccnn3C)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: ZSANYRQZXIRJRH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.3, ALogP 3.46, HBA 7, HBD 2, PSA 103.13, QED 0.52
Compound (SMILES): Cc1nc2nc(C(=O)NCc3cccs3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: SGEZVWVVAANXJG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 446.36, ALogP 4.46, HBA 6, HBD 2, PSA 85.31, QED 0.47
Compound (SMILES): Cc1nc2nc(C(=O)N(C)CCc3ccccn3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: IIGXQPFTWGSNDP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 469.38, ALogP 4.18, HBA 6, HBD 1, PSA 89.41, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2
InChIKey: JPIZMTCZKMZLDC-QFIPXVFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 435.53, ALogP 2.68, HBA 6, HBD 3, PSA 91.51, QED 0.5
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2
InChIKey: JAPRDKNCYQPDDQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 449.56, ALogP 3.07, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CN[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)C2
InChIKey: PCTPVZRMOUJRQY-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 435.53, ALogP 2.68, HBA 6, HBD 3, PSA 91.51, QED 0.5
Compound (SMILES): COc1cccc2c1CNC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)C2
InChIKey: AMNIVLUAYOFKBK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.53, ALogP 2.68, HBA 6, HBD 3, PSA 91.51, QED 0.5
Compound (SMILES): COc1cc(NC(=O)C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)ccc1-c1cnco1
InChIKey: YJZQYUZHTYKTKJ-RMKNXTFCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 436.42, ALogP 2.12, HBA 7, HBD 4, PSA 142.79, QED 0.19
Compound (SMILES): COc1cc(NC(=O)C(=O)NCc2cccc(/C=C/C(=O)NO)c2)ccc1-c1cnco1
InChIKey: NUDPCZFOUUGVOQ-VMPITWQZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 436.42, ALogP 2.12, HBA 7, HBD 4, PSA 142.79, QED 0.19
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(/C=C/C(=O)NO)cc2)ccc1-c1cnco1
InChIKey: WTQBSKQHGQGFIF-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.39, ALogP 3.51, HBA 6, HBD 4, PSA 125.72, QED 0.29
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(/C=C/C(=O)NO)c2)ccc1-c1cnco1
InChIKey: JUWOMFUZKKZRNN-VMPITWQZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.39, ALogP 3.51, HBA 6, HBD 4, PSA 125.72, QED 0.29
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(/C=C/C(=O)NO)cc2)ccc1C#N
InChIKey: AMDHVGKNHYOYDX-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.35, ALogP 2.73, HBA 5, HBD 4, PSA 123.48, QED 0.37
Compound (SMILES): NCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: MPEXHDSIFAAJAL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 371.91, ALogP 3.31, HBA 3, HBD 1, PSA 49.57, QED 0.85
Compound (SMILES): CCNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: KMDYEFMJRDUJEH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 399.97, ALogP 3.96, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): CC(C)CNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: KXMFWBOCXIMJKH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.02, ALogP 4.6, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): CCC(CC)CNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ANCJMIQXNPUQAE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 456.07, ALogP 5.38, HBA 3, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(C)cc1
InChIKey: PBCCBOZBVOJOIO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 12010 nM (pChEMBL 4.920000076293945)
Descriptors: MW 357.45, ALogP 3.74, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(OC)cc1
InChIKey: AAMMZLOLLOENJZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.45, ALogP 3.44, HBA 6, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(Cl)cc1
InChIKey: OVZSTRAEQIAPDQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 377.87, ALogP 4.09, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(F)cc1Cl
InChIKey: FDLCIYZIINMSOA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.86, ALogP 4.23, HBA 5, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(Cl)c(F)c1
InChIKey: JNLXLUYUHDBXME-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.86, ALogP 4.23, HBA 5, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(CC(=O)O)cc3)C[C@@H]2C2CCCC2)cc1Cl
InChIKey: DCPHUVOAQCPZFB-JOCHJYFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 407.9, ALogP 5.01, HBA 4, HBD 1, PSA 76.69, QED 0.76
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)[C@H]2C)ccc1C(=O)O
InChIKey: XESZSROXZVELDI-LFVRLGFBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.93, ALogP 5.34, HBA 5, HBD 1, PSA 85.92, QED 0.68
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4C[C@@H]3[C@@H]2c2ccc(F)cc2)cc1
InChIKey: USLDHHOKRNNERD-GMAHTHKFSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 397.41, ALogP 4.53, HBA 4, HBD 1, PSA 76.69, QED 0.7
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1
InChIKey: NTGASVUOFUVNSQ-UPVQGACJSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 411.44, ALogP 4.92, HBA 4, HBD 1, PSA 76.69, QED 0.66
Compound (SMILES): O=C1Nc2ccc(NS(=O)(=O)c3ccccc3)cc2/C1=C/c1[nH]c2c(c1CCC(=O)N1CCCC1)C(=O)CCC2
InChIKey: JVXJMEFHHQBIIG-NKFKGCMQSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 558.66, ALogP 4.38, HBA 5, HBD 3, PSA 128.44, QED 0.37
Compound (SMILES): O=C1Nc2ccc(NS(=O)(=O)c3ccccc3)cc2/C1=C/c1[nH]c2c(c1CCC(=O)N1CCOCC1)C(=O)CCC2
InChIKey: HMCLAGIMLMMAEF-NKFKGCMQSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 574.66, ALogP 3.62, HBA 6, HBD 3, PSA 137.67, QED 0.37
Compound (SMILES): CNC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: CEUGFEWLHGCQEO-HKWRFOASSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 518.6, ALogP 3.51, HBA 5, HBD 4, PSA 137.23, QED 0.35
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2/C1=C/c1[nH]c2c(c1CCC(=O)N1CCOCC1)C(=O)CCC2
InChIKey: HMUZWZQGRIJSCT-CLCOLTQESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 600.7, ALogP 3.57, HBA 6, HBD 2, PSA 128.88, QED 0.42
Compound (SMILES): O=C1Nc2ccc(NS(=O)(=O)c3ccccc3)cc2/C1=C/c1[nH]c2c(c1CCCN1CCCC1)C(=O)CCC2
InChIKey: GFDMYTNCMHUIAT-CLCOLTQESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 544.68, ALogP 4.86, HBA 5, HBD 3, PSA 111.37, QED 0.35
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCCC(N)C2)c1
InChIKey: WMFOYAZROOMVDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.52, ALogP 2.91, HBA 6, HBD 3, PSA 110.16, QED 0.72
Compound (SMILES): CN1CCN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIKey: NVHXHWFKRHCFCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.52, ALogP 2.74, HBA 6, HBD 2, PSA 87.38, QED 0.81
Compound (SMILES): NCC1CCN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIKey: PNZJIQBIMCZAKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 3, PSA 110.16, QED 0.68
Compound (SMILES): CC1(C)CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1
InChIKey: LTWPQYSXDJCNBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.55, ALogP 3.18, HBA 6, HBD 3, PSA 96.17, QED 0.7
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCOCC2)c1
InChIKey: PWTKJKCIEKKESY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 2.82, HBA 6, HBD 2, PSA 93.37, QED 0.83
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)cc1
InChIKey: DKRKUZQTJLPPTN-NYYWCZLTSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): Cc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: TYUCUCMQIPGMAW-WUXMJOGZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.42, ALogP 4.47, HBA 6, HBD 1, PSA 115.33, QED 0.37
Compound (SMILES): COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: GNLVJIICVWDSNI-LFYBBSHMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: IUWVOLABCHKXCY-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.39, ALogP 4.07, HBA 8, HBD 1, PSA 158.47, QED 0.33
Compound (SMILES): NC(=O)CNC(=O)c1ccc(-c2cccc(O)c2)s1
InChIKey: AONIMFORDXSSBY-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 276.32, ALogP 1.34, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(-c2cccc(O)c2)s1)C(N)=O
InChIKey: PRKOCIJELXKDMC-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 332.43, ALogP 2.75, HBA 4, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)NC(=O)c1ccc(-c2cccc(O)c2)s1
InChIKey: IZJNBPFRRHLZTE-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.47, ALogP 2.66, HBA 5, HBD 4, PSA 121.52, QED 0.5
Compound (SMILES): NC(=O)C(Cc1ccc(O)cc1)NC(=O)NC(=O)c1ccc(-c2cccc(O)c2)s1
InChIKey: AHQRGRKCMLSVLM-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 91300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 425.47, ALogP 2.36, HBA 6, HBD 5, PSA 141.75, QED 0.41
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2cccc(O)c2)s1
InChIKey: JXNDZOQFCNJBPA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 405.48, ALogP 3.43, HBA 4, HBD 4, PSA 108.21, QED 0.39
Compound (SMILES): Cc1nc2nc(C(=O)N(C)Cc3ccncc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: HDHQMFMRHMYKAS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 455.35, ALogP 4.14, HBA 6, HBD 1, PSA 89.41, QED 0.49
Compound (SMILES): Cc1nc2nc(C(=O)NCc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: LIYWUYXZEMBQEH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.3, ALogP 3.99, HBA 6, HBD 2, PSA 98.45, QED 0.5
Compound (SMILES): Cc1nc2nc(C(=O)N(C)Cc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: FFIPQPHIKAFYCA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 444.32, ALogP 4.34, HBA 6, HBD 1, PSA 89.66, QED 0.49
Compound (SMILES): Cc1nc2nc(C(=O)Nc3nc(-c4cccnc4)cs3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: LLQGTCNVKSGYQG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.41, ALogP 5.24, HBA 8, HBD 2, PSA 111.09, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1)NC2
InChIKey: VLOMLWKAGREUTK-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 348.41, ALogP 2.74, HBA 4, HBD 3, PSA 79.04, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC1CCN(C)CC1)NC2
InChIKey: GFWDPXHTWJXOEI-RUZDIDTESA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 475.59, ALogP 3.46, HBA 6, HBD 3, PSA 91.51, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)NC2
InChIKey: FYHNIUJJYVTXSP-XMMPIXPASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 461.57, ALogP 3.21, HBA 6, HBD 3, PSA 91.51, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC1CCN(C)CC1)NC2
InChIKey: ZIOFZAKRLQFZFM-XMMPIXPASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.57, ALogP 3.21, HBA 6, HBD 3, PSA 91.51, QED 0.52
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(/C=C/C(=O)NO)c2)ccc1C#N
InChIKey: WONCUKONOAFSBV-VMPITWQZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 352.35, ALogP 2.73, HBA 5, HBD 4, PSA 123.48, QED 0.37
Compound (SMILES): COc1cc(NC(=O)C(=O)Nc2ccc(/C=C/C(=O)NO)cc2)ccc1-c1cnco1
InChIKey: ZNSCLBSTGCDWGD-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.4, ALogP 2.45, HBA 7, HBD 4, PSA 142.79, QED 0.21
Compound (SMILES): COc1cc(NC(=O)C(=O)Nc2cccc(/C=C/C(=O)NO)c2)ccc1-c1cnco1
InChIKey: DQAZPQBDYCPZML-VMPITWQZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.4, ALogP 2.45, HBA 7, HBD 4, PSA 142.79, QED 0.21
Compound (SMILES): O=C(CCCNCC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: FBBLRLYJWSSKRP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.09, ALogP 5.52, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): O=C(CCCNCc1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: LPZQMTRVMZMOPU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 462.04, ALogP 5.14, HBA 3, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): O=C(CCCNCc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: UTEWLKNOTSCUIW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 507.03, ALogP 5.05, HBA 5, HBD 1, PSA 78.72, QED 0.24
Compound (SMILES): COc1ccc(CNCCCC(=O)N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: DIQYKFLHIVXEGF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 492.06, ALogP 5.15, HBA 4, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): CC1=C(C#N)C(c2ccc(F)cc2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: ZDGXHVBHHYGNPD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.39, ALogP 3.93, HBA 4, HBD 1, PSA 62.12, QED 0.84
Compound (SMILES): CC1=C(C#N)C(C)(c2ccc(F)cc2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: WAWIBIZHQRQPHD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 342.41, ALogP 4.1, HBA 4, HBD 1, PSA 62.12, QED 0.82
Compound (SMILES): CC1=C(C#N)C(c2ccc(F)cc2F)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: CJMJCYNEEIIMMY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.38, ALogP 4.06, HBA 4, HBD 1, PSA 62.12, QED 0.82
Compound (SMILES): CCN1C(C)=C(C#N)C(c2ccc(F)cc2F)C(C(=O)OC(C)(C)C)=C1C
InChIKey: VMIHCUUPZAZFAX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 374.43, ALogP 4.8, HBA 4, HBD 0, PSA 53.33, QED 0.71
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1Cl
InChIKey: ABRSQONXUKMPNK-ZJSXRUAMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 445.88, ALogP 5.58, HBA 4, HBD 1, PSA 76.69, QED 0.57
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
InChIKey: ABRSQONXUKMPNK-URXFXBBRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 445.88, ALogP 5.58, HBA 4, HBD 1, PSA 76.69, QED 0.57
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIKey: XNULRSOGWPFPBL-REWPJTCUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.91, ALogP 5.26, HBA 4, HBD 1, PSA 76.69, QED 0.74
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: VMUAYDSPKYLLJV-XLNRJJMWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 518.64, ALogP 4.32, HBA 5, HBD 3, PSA 111.37, QED 0.38
Compound (SMILES): CCN(CC)CCCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: BZDPNSHFCIPOPU-CLCOLTQESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 546.69, ALogP 5.1, HBA 5, HBD 3, PSA 111.37, QED 0.31
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1C(=O)CCC2
InChIKey: WHFRCTYFOGGZAU-NKFKGCMQSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 544.68, ALogP 4.27, HBA 5, HBD 2, PSA 102.58, QED 0.43
Compound (SMILES): CCN(CC)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1C(=O)CCC2
InChIKey: HZGUNBBYCUIOFD-QQTULTPQSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 572.73, ALogP 5.05, HBA 5, HBD 2, PSA 102.58, QED 0.35
Compound (SMILES): FC(F)(F)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: CNLCKMDXRXVYMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.47, ALogP 4.32, HBA 5, HBD 2, PSA 53.08, QED 0.79
Compound (SMILES): FC(F)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: VAVGLCQDZFLPHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.48, ALogP 4.24, HBA 5, HBD 2, PSA 53.08, QED 0.8
Compound (SMILES): O=C1NCc2c1cc(-c1ccnc(NC3CCCCC3)c1)nc2N1CCNCC1
InChIKey: ORPHPLREHJAPID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.51, ALogP 2.54, HBA 6, HBD 3, PSA 82.18, QED 0.74
Compound (SMILES): O=C1NCc2c1cc(N1CCNCC1)nc2-c1ccnc(NC2CCCCC2)c1
InChIKey: CJJASWBBFFHYHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.51, ALogP 2.54, HBA 6, HBD 3, PSA 82.18, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(O)cc3c2=O)cc1
InChIKey: PMBXHIPVWSZYMJ-NYYWCZLTSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 429.39, ALogP 3.87, HBA 7, HBD 2, PSA 135.56, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cc3c2=O)cc1
InChIKey: KGHVTRAMVPYKQZ-CXUHLZMHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 489.49, ALogP 5.83, HBA 6, HBD 1, PSA 115.33, QED 0.24
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc4ccccc4cc3c2=O)cc1
InChIKey: ZEEHOJSQWZGUDC-MDWZMJQESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 463.45, ALogP 5.32, HBA 6, HBD 1, PSA 115.33, QED 0.21
Compound (SMILES): NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(-c2cccc3[nH]ccc23)s1
InChIKey: GHHOUWOEUBIUBD-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 395.53, ALogP 4.45, HBA 3, HBD 3, PSA 87.98, QED 0.58
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2cccc(O)c2)cc1
InChIKey: NWVMSONPZXJTBP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.41, ALogP 2.89, HBA 3, HBD 3, PSA 92.42, QED 0.63
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2cccc(O)c2)cc1
InChIKey: OHXVCEFKNDOBCJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 399.45, ALogP 3.37, HBA 3, HBD 4, PSA 108.21, QED 0.4
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(-c2cccc(O)c2)cc1)C(N)=O
InChIKey: NGHONPMWBHCXGQ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 326.4, ALogP 2.69, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): CC(C)C(NC(=O)c1ccc(-c2cccc(O)c2)cc1)C(N)=O
InChIKey: LIHXFKSRELDIPD-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 312.37, ALogP 2.3, HBA 3, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): Cc1nc2nc(C(=O)NCCc3c[nH]cn3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BXRCSZPNYWMUNQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 444.33, ALogP 3.17, HBA 6, HBD 3, PSA 113.99, QED 0.42
Compound (SMILES): Cc1cccc(CNCC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)n1
InChIKey: KWLWWMALNGTAQY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 469.38, ALogP 4.15, HBA 7, HBD 2, PSA 98.2, QED 0.39
Compound (SMILES): Cc1nc2nc(C(=O)NCCc3cccnc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: LODNLIGCRDVPHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 455.35, ALogP 3.84, HBA 6, HBD 2, PSA 98.2, QED 0.46
Compound (SMILES): Cc1nc2nc(C(=O)NCCc3ccccn3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: JGJABGSOYWQCSC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 455.35, ALogP 3.84, HBA 6, HBD 2, PSA 98.2, QED 0.46
Compound (SMILES): COCCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2cc(OC)ccc2CN1
InChIKey: QUSZKYCDXDOFEK-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.49, ALogP 2.76, HBA 6, HBD 3, PSA 97.5, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCO)NC2
InChIKey: ONHCLCTUFDJBOB-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 408.46, ALogP 2.11, HBA 6, HBD 4, PSA 108.5, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCN(C)C)NC2
InChIKey: RTMJVESPPUPIMR-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.6, ALogP 3.39, HBA 6, HBD 3, PSA 82.28, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3c[nH]nc3C)cc1SCCN(C)C)NC2
InChIKey: XZMUBCUUJRFNJF-HSZRJFAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 465.62, ALogP 3.7, HBA 6, HBD 3, PSA 82.28, QED 0.44
Compound (SMILES): CC(C)c1ccc(CNCCCC(=O)N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: SCFCZEJBFLOUQO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 504.12, ALogP 6.27, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CN(C)c1ccc(CNCCCC(=O)N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: HOMSTFANHVANNJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 505.11, ALogP 5.21, HBA 4, HBD 1, PSA 38.82, QED 0.38
Compound (SMILES): O=C(CCCNCc1c(Cl)cccc1Cl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: SXZPHXWUKCRLIY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel expressed in HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 530.93, ALogP 6.45, HBA 3, HBD 1, PSA 35.58, QED 0.32
Compound (SMILES): COCCN1C(C)=C(C#N)C(c2ccc(F)cc2F)C(C(=O)OC(C)(C)C)=C1C
InChIKey: LWKHDAIIFXVJMJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 404.46, ALogP 4.42, HBA 5, HBD 0, PSA 62.56, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: HIBGPRWWCKCJIN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 320.75, ALogP 3.41, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccccc1Cl
InChIKey: SHQNSZSAVUDQKH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 302.76, ALogP 3.27, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): CCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIKey: WGYWGUJYBDLPRA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 316.79, ALogP 3.66, HBA 4, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): CCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIKey: RNQOQGINTAOCKX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 330.82, ALogP 4.05, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(C)=C(C#N)C1c1ccccc1Cl
InChIKey: NJVIEDQAAKKZCB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.82, ALogP 3.91, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCC2)cc1Cl
InChIKey: CRYDENMXDBTLTA-UGKGYDQZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.89, ALogP 4.87, HBA 4, HBD 1, PSA 76.69, QED 0.79
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CC=CC2)cc1Cl
InChIKey: YCKDTVBNNCDGQE-REWPJTCUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.9, ALogP 5.03, HBA 4, HBD 1, PSA 76.69, QED 0.71
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCO2)cc1Cl
InChIKey: VCUGEIFFNXMUDX-VRTQEHCBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.88, ALogP 4.24, HBA 5, HBD 1, PSA 85.92, QED 0.8
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2C=CC=CO2)cc1Cl
InChIKey: DQHHUEYMKOMMQD-AVAATZNPSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.88, ALogP 4.53, HBA 5, HBD 1, PSA 85.92, QED 0.77