lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(Cl)cc1
InChIKey: KAEBHMJJUDBKAM-UHFFFAOYSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 326.79, ALogP 3.37, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C(N)c1ccc(Cl)cc1
InChIKey: WFSCKXAZYAROMK-UHFFFAOYSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 413.91, ALogP 3.31, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIKey: DQDILNDNGZRYFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 2.67, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1ccccc1
InChIKey: ZNQDXDRNOWMSCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.37, ALogP 3.06, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(N2C3CCC2CC3)c(C#N)c1-c1ccccc1
InChIKey: YAHPEZGFSPWRGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 3.21, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(NCc2ccccc2)c(C#N)c1-c1ccccc1
InChIKey: MWIMWAHNRBQFLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.38, ALogP 3.69, HBA 5, HBD 2, PSA 98.52, QED 0.76
Compound (SMILES): COc1nc(N)c(C#N)cc1C#N
InChIKey: HTEUKHLMAXXMMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.16, ALogP 0.42, HBA 5, HBD 1, PSA 95.72, QED 0.66
Compound (SMILES): CCOc1nc(N)c(C#N)cc1C#N
InChIKey: IDXGYGARHLNCMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.19, ALogP 0.81, HBA 5, HBD 1, PSA 95.72, QED 0.74
Compound (SMILES): N#Cc1cc(C#N)c(OCCCc2ccccc2)nc1N
InChIKey: IDAPRJSQCWMDKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.42, HBA 5, HBD 1, PSA 95.72, QED 0.85
Compound (SMILES): FCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: LYTRMOLMTBLUAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 3251 nM (pChEMBL 5.489999771118164)
Descriptors: MW 368.45, ALogP 4.1, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): CCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: YLTFHKSBGVTTMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 2458 nM (pChEMBL 5.610000133514404)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: SNNROGFAGCOBBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 3383 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)c1OC
InChIKey: DYJJGXALNKOXNQ-DHZHZOJOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.43, ALogP 4.65, HBA 5, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)c(OC)c1OC
InChIKey: MMIAUAPZKPLXEH-UXBLZVDNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.46, ALogP 4.66, HBA 6, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)cc1OC
InChIKey: BOSNJXXUKJSFDF-WEVVVXLNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.43, ALogP 4.65, HBA 5, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)cc(OC)c1OC
InChIKey: RFCHTKUKXYOEHD-RMKNXTFCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.46, ALogP 4.66, HBA 6, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)cc1
InChIKey: SSECUIZMWCDJHX-MDWZMJQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.52, ALogP 6.28, HBA 4, HBD 0, PSA 44.76, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccccc1Cl
InChIKey: CMZIZPHUPWAIAP-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 = 621 nM (pChEMBL 6.210000038146973)
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)C1c1ccccc1F
InChIKey: WARFECWEDIFRPK-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 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.41, ALogP 3.58, 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)C1c1ccccc1C(F)(F)F
InChIKey: AKVGOJGKVFSSNR-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 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 411.42, ALogP 4.45, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccccc1C
InChIKey: ZEFNHODHWXUVFU-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 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)C1c1ccccc1OC
InChIKey: QVPAULIMOWOTHB-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 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.45, ALogP 3.44, HBA 6, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): COc1cccc(C2CC(c3ccc(C(=O)O)cc3)=NN2c2ccc(C#N)cc2)c1
InChIKey: OLWHATYUUCMDGV-UHFFFAOYSA-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 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.43, ALogP 4.62, HBA 5, HBD 1, PSA 85.92, QED 0.68
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2C2CCCCC2)cc1
InChIKey: VPJMSJWTKUXINP-UHFFFAOYSA-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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.46, ALogP 4.82, HBA 4, HBD 1, PSA 76.69, QED 0.83
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2C2CCCC2)cc1
InChIKey: FYOYXJDTCSNGAY-UHFFFAOYSA-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.43, ALogP 4.43, HBA 4, HBD 1, PSA 76.69, QED 0.88
Compound (SMILES): CC(C)C1CC(c2ccc(C(=O)O)cc2)=NN1c1ccc(C#N)c(Cl)c1
InChIKey: GQMUALBFDFSAOQ-UHFFFAOYSA-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 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.84, ALogP 4.55, HBA 4, HBD 1, PSA 76.69, QED 0.86
Compound (SMILES): CC(C)CC1CC(c2ccc(C(=O)O)cc2)=NN1c1ccc(C#N)cc1
InChIKey: LHKJKDCBPKTPDW-UHFFFAOYSA-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 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.42, ALogP 4.29, HBA 4, HBD 1, PSA 76.69, QED 0.88
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIKey: JOBVMHHFKRAVRI-UVTDQMKNSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.48, ALogP 1.95, HBA 5, HBD 4, PSA 145.43, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIKey: KFYKXJYCULQGMU-PTNGSMBKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.51, ALogP 2.29, HBA 5, HBD 3, PSA 136.64, QED 0.57
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: MEKHYJNJENZTPN-LGMDPLHJSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.55, ALogP 2.83, HBA 5, HBD 3, PSA 136.64, QED 0.54
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: SWQVIBOZAHRMDS-JXAWBTAJSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.57, ALogP 3.22, HBA 5, HBD 3, PSA 136.64, QED 0.52
Compound (SMILES): Cn1ccc(Nc2cc(-c3cc(C(N)=O)cc(N4CCNCC4)n3)ccn2)n1
InChIKey: HCMOZLPTNMKKAS-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 378.44, ALogP 1.13, HBA 8, HBD 3, PSA 113.99, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccnc(Nc3ccccc3Cl)c2)nc(N2CCNCC2)c1
InChIKey: VDRJYOAEHZMFEB-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 408.89, ALogP 3.05, HBA 6, HBD 3, PSA 96.17, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCCC3)c2)nc(N2CCNCC2)c1
InChIKey: LRYNHRWGDADZKP-UHFFFAOYSA-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 366.47, ALogP 2.01, HBA 6, HBD 3, PSA 96.17, QED 0.75
Compound (SMILES): CCNc1cc(-c2cc(C(N)=O)cc(N3CCNCC3)n2)ccn1
InChIKey: VBWZGQKYVCFADL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.4, ALogP 1.08, HBA 6, HBD 3, PSA 96.17, QED 0.76
Compound (SMILES): N#Cc1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: VJHWVSYYFZRUEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.48, ALogP 3.17, HBA 6, HBD 2, PSA 76.87, QED 0.87
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc(O)c3)nc3ccccc3c2=O)cc1
InChIKey: QJWWXLYAPVWUPJ-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 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: DGOCKOKJMVHYDQ-XNTDXEJSSA-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: WCGHOVBNFXEYNJ-NTEUORMPSA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: HMGAUNPDAMDQHH-NTCAYCPXSA-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 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.O=C(O)C(F)(F)F
InChIKey: KDQQKKGHZKKJPD-NSLUPJTDSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase 2 expressed in HEK293 cells in conditioned medium after 20 mins
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 556.69, ALogP 0.33, HBA 6, HBD 7, PSA 207.35, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: IMQIBRYLMRBDJM-RFPXDPOKSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase 2 expressed in HEK293 cells in conditioned medium after 20 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 578.14, ALogP 1.16, HBA 6, HBD 6, PSA 183.5, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: CAUGICSHOVSDFW-QGLFPKSOSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase 2 expressed in HEK293 cells in conditioned medium after 20 mins
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 553.73, ALogP 3.04, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: CRHRPKSTHUFKST-OUPRKWGVSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase 2 expressed in HEK293 cells in conditioned medium after 20 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 575.18, ALogP 3.86, HBA 5, HBD 3, PSA 121.6, QED 0.38
Compound (SMILES): Cc1nc2nc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: QZDNMCJSIHSMDY-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.41, ALogP 2.19, HBA 7, HBD 1, PSA 113.9, QED 0.59
Compound (SMILES): Cc1nc2nc(C(=O)N(C)CCS(C)(=O)=O)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: GFMFEAABVSLIHJ-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 470.38, ALogP 2.59, HBA 7, HBD 1, PSA 110.66, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)n(C)n1
InChIKey: BVKYXWNXHBSXKO-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 444.33, ALogP 3.76, HBA 7, HBD 2, PSA 103.13, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)n1
InChIKey: OWMXEZHWICQIBU-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 447.35, ALogP 4.49, HBA 7, HBD 2, PSA 98.2, QED 0.48
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1NCCc2ccccc21
InChIKey: JIGCFQXHDZCNKK-UHFFFAOYSA-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 5.568999767303467)
Descriptors: MW 405.5, ALogP 2.84, HBA 5, HBD 3, PSA 82.28, QED 0.56
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: XHJYFLXYQPATSO-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.5, ALogP 2.67, HBA 5, HBD 3, PSA 82.28, QED 0.56
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: XHJYFLXYQPATSO-NRFANRHFSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.5, ALogP 2.67, HBA 5, HBD 3, PSA 82.28, QED 0.56
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2cc(F)ccc2CN1
InChIKey: XVAYRHMEOGCOQX-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 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 423.49, ALogP 2.81, HBA 5, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): CN(C)c1nc(Cl)c(C#N)cc1C#N
InChIKey: SAEXINVUQRGPCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 206.64, ALogP 1.54, HBA 4, HBD 0, PSA 63.71, QED 0.65
Compound (SMILES): N#Cc1cc(C#N)c(N2CCCC2)nc1Cl
InChIKey: WMQKQIANCLIHOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 232.67, ALogP 2.08, HBA 4, HBD 0, PSA 63.71, QED 0.7
Compound (SMILES): N#Cc1cc(C#N)c(N2CCCCC2)nc1Cl
InChIKey: QJSPMUBXWAPFAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 246.7, ALogP 2.47, HBA 4, HBD 0, PSA 63.71, QED 0.71
Compound (SMILES): N#Cc1cc(C#N)c(N2C3CCC2CC3)nc1Cl
InChIKey: ZNPBMUVMFNFVQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 258.71, ALogP 2.61, HBA 4, HBD 0, PSA 63.71, QED 0.73
Compound (SMILES): CN(C)c1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N
InChIKey: JFUSZWUSPUDEKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.73, ALogP 3.21, HBA 4, HBD 0, PSA 63.71, QED 0.79
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)c1OC
InChIKey: BMUZZBOUZXNSDV-JLHYYAGUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 436.55, ALogP 6.29, HBA 5, HBD 0, PSA 53.99, QED 0.24
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)c(OC)c1OC
InChIKey: WTAJBMQIHIOLKJ-XYOKQWHBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 466.57, ALogP 6.3, HBA 6, HBD 0, PSA 63.22, QED 0.21
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)cc1OC
InChIKey: MLGSOUQPJHLBJG-YRNVUSSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.55, ALogP 6.29, HBA 5, HBD 0, PSA 53.99, QED 0.24
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)cc(OC)c1OC
InChIKey: UJVFAMUGBPTESE-DHZHZOJOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.57, ALogP 6.3, HBA 6, HBD 0, PSA 63.22, QED 0.21
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc(C)c1
InChIKey: JVCDYWSTZSHMIN-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 = 2790 nM (pChEMBL 5.550000190734863)
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)C1c1cccc(C#N)c1
InChIKey: PCJBPVLFFDCYQY-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 368.43, ALogP 3.31, HBA 6, HBD 1, PSA 88.42, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc(OC)c1
InChIKey: VTISQLKJQFUOLS-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 = 888 nM (pChEMBL 6.050000190734863)
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)C1c1cccc(Cl)c1
InChIKey: BPWLPKFCGOGMMN-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 = 518 nM (pChEMBL 6.289999961853027)
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)C1c1cccc(C(F)(F)F)c1
InChIKey: KEGRARLDUKAFTF-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 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 411.42, ALogP 4.45, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2C2CCCC2)cc1Cl
InChIKey: UQDSHTUMDVKJES-UHFFFAOYSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 393.87, ALogP 5.08, HBA 4, HBD 1, PSA 76.69, QED 0.78
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)cc1Cl
InChIKey: UQDSHTUMDVKJES-OAQYLSRUSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.87, ALogP 5.08, HBA 4, HBD 1, PSA 76.69, QED 0.78
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)c(F)c3)C[C@@H]2C2CCCC2)cc1Cl
InChIKey: YZEPABWVYWBIKG-OAQYLSRUSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.86, ALogP 5.22, HBA 4, HBD 1, PSA 76.69, QED 0.75
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)c(Cl)c3)C[C@@H]2C2CCCC2)cc1Cl
InChIKey: XVLOITGFQRFPGI-OAQYLSRUSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.32, ALogP 5.74, HBA 4, HBD 1, PSA 76.69, QED 0.67
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: BHHDBWXURVOBCU-OAQYLSRUSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.9, ALogP 5.09, HBA 5, HBD 1, PSA 85.92, QED 0.72
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: HXIVCBZYBQNXPZ-LGMDPLHJSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.55, ALogP 2.06, HBA 6, HBD 3, PSA 145.87, QED 0.52
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1C(=O)CCC2
InChIKey: NROKZPYRSOKBHT-HKWRFOASSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 531.59, ALogP 3.8, HBA 5, HBD 3, PSA 136.64, QED 0.41
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIKey: VDCTUISDNDCWAH-PTNGSMBKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.51, ALogP 2.81, HBA 5, HBD 4, PSA 145.43, QED 0.47
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: VFMJIULPVNSAOD-RGEXLXHISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.55, ALogP 3.84, HBA 5, HBD 4, PSA 145.43, QED 0.36
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CCNCC2)c1
InChIKey: HXYGELZVZAPWID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.43, ALogP 3.17, HBA 6, HBD 2, PSA 76.87, QED 0.75
Compound (SMILES): Cn1ccc(Nc2cc(-c3cc(C#N)cc(N4CCNCC4)n3)ccn2)n1
InChIKey: ZVKJUDYDWABBFR-UHFFFAOYSA-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 360.43, ALogP 1.9, HBA 8, HBD 2, PSA 94.69, QED 0.73
Compound (SMILES): c1cc(-c2cc(-c3cn[nH]c3)cc(N3CCNCC3)n2)cc(NC2CCCCC2)n1
InChIKey: IHAKCSKGCPKKPZ-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 403.53, ALogP 3.69, HBA 6, HBD 3, PSA 81.76, QED 0.6
Compound (SMILES): c1cc(-c2cc(-c3cc[nH]n3)cc(N3CCNCC3)n2)cc(NC2CCCCC2)n1
InChIKey: ZIATUPKJNZVSLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.53, ALogP 3.69, HBA 6, HBD 3, PSA 81.76, QED 0.6
Compound (SMILES): CC(C)Nc1cc(-c2cc(-c3cn[nH]c3)cc(N3CCNCC3)n2)ccn1
InChIKey: VWVQWSIGDZWPIL-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 363.47, ALogP 2.76, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cccc(Cl)c3c2=O)cc1
InChIKey: ATSMWAALLBRGTO-KPKJPENVSA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: UEFQOMDIKWXOOK-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc(Cl)ccc3c2=O)cc1
InChIKey: YQEZAHMBNWQPGT-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3c(Cl)cccc3c2=O)cc1
InChIKey: XXCWMDYAHBZBNA-KPKJPENVSA-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 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-c2cccc(O)c2)s1
InChIKey: PUJDOEBKPDWPKJ-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 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 220.25, ALogP 2.82, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1ccc(-c2cccc(O)c2)s1
InChIKey: WSQDDOJOJZYQMI-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 = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 385.49, ALogP 5.64, HBA 3, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)s2)c1
InChIKey: VPARHBQJMQJCRC-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 = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 384.5, ALogP 5.52, HBA 3, HBD 2, PSA 55.12, QED 0.45
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)s1
InChIKey: JBGXOBKPDAMAKZ-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 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.49, ALogP 5.93, HBA 2, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1csc(-c2cccc(O)c2)n1
InChIKey: KNKAIYYXRPMZOL-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 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.48, ALogP 5.04, HBA 4, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): Cc1nc2nc(C(=O)NCc3ncco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: HGJBPTYSVMUIKF-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 431.28, ALogP 3.39, HBA 7, HBD 2, PSA 111.34, QED 0.5
Compound (SMILES): Cc1nc2nc(C(=O)N3COCC3(C)C)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: OQFFZYFZRBISJN-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.33, ALogP 3.68, HBA 6, HBD 1, PSA 85.75, QED 0.68
Compound (SMILES): Cc1nc2nc(C(=O)Nc3ccn(C)n3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DXRCXIFJMBZDLA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 430.3, ALogP 3.46, HBA 7, HBD 2, PSA 103.13, QED 0.52
Compound (SMILES): Cc1nc2nc(C(=O)Nc3ccon3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: HCRFDODCKQUINX-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 417.26, ALogP 3.71, HBA 7, HBD 2, PSA 111.34, QED 0.52
Compound (SMILES): Cc1nc2nc(C(=O)N(C)Cc3cccnc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: VTXMFBVROQUZNI-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): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2cc(F)ccc2CN1
InChIKey: XVAYRHMEOGCOQX-NRFANRHFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.49, ALogP 2.81, HBA 5, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2cc(Cl)ccc2CN1
InChIKey: DTFXMUGNPMSNRG-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.95, ALogP 3.32, HBA 5, HBD 3, PSA 82.28, QED 0.53
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2cc(Cl)ccc2CN1
InChIKey: DTFXMUGNPMSNRG-NRFANRHFSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 439.95, ALogP 3.32, HBA 5, HBD 3, PSA 82.28, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2
InChIKey: JPIZMTCZKMZLDC-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 435.53, ALogP 2.68, HBA 6, HBD 3, PSA 91.51, QED 0.5
Compound (SMILES): COc1cc(NC(=O)NCc2ccc(/C=C/C(=O)NO)cc2)ccc1-c1cnco1
InChIKey: QUKRVGGETCLACL-RMKNXTFCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.41, ALogP 3.19, HBA 6, HBD 4, PSA 125.72, QED 0.27
Compound (SMILES): COc1cc(NC(=O)NCc2cccc(/C=C/C(=O)NO)c2)ccc1-c1cnco1
InChIKey: SJDHXSMSWLPYDP-VMPITWQZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.41, ALogP 3.19, HBA 6, HBD 4, PSA 125.72, QED 0.27
Compound (SMILES): COc1cc(NC(=O)NCc2ccc(/C=C/C(=O)NO)cc2)ccc1C#N
InChIKey: NDNABIJPIYGDIQ-RMKNXTFCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.38, ALogP 2.41, HBA 5, HBD 4, PSA 123.48, QED 0.36
Compound (SMILES): COc1cc(NC(=O)NCc2cccc(/C=C/C(=O)NO)c2)ccc1C#N
InChIKey: USKOBNSNWVIJII-VMPITWQZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 366.38, ALogP 2.41, HBA 5, HBD 4, PSA 123.48, QED 0.36
Compound (SMILES): N#Cc1c(Cl)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIKey: BCBWSZOQQPVADG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 308.77, ALogP 3.75, HBA 4, HBD 0, PSA 63.71, QED 0.79
Compound (SMILES): N#Cc1c(Cl)nc(N2CCCCC2)c(C#N)c1-c1ccccc1
InChIKey: NTRONXYCBZGXQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.8, ALogP 4.14, HBA 4, HBD 0, PSA 63.71, QED 0.78
Compound (SMILES): N#Cc1c(Cl)nc(N2C3CCC2CC3)c(C#N)c1-c1ccccc1
InChIKey: VGORFNIIAFGEBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.81, ALogP 4.28, HBA 4, HBD 0, PSA 63.71, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc(O)c1
InChIKey: MBVCPTLFUYAOKI-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 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.42, ALogP 3.14, HBA 6, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc(F)c1
InChIKey: BRTWTWMDMIYMFY-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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 361.41, ALogP 3.58, 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(C(F)(F)F)cc1
InChIKey: JMYIOPXOWQIGMI-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 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.42, ALogP 4.45, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(O)cc1
InChIKey: GWSLDANNQAFCHU-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 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 359.42, ALogP 3.14, HBA 6, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(F)cc1
InChIKey: HCHHFDNCRHXZPI-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 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.41, ALogP 3.58, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1cc(C(=O)O)ccc1C1=NN(c2ccc(C#N)c(Cl)c2)[C@@H](C2CCCC2)C1
InChIKey: JBFBMMXMFHQWEV-OAQYLSRUSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.9, ALogP 5.09, HBA 5, HBD 1, PSA 85.92, QED 0.72
Compound (SMILES): CCOc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: JGKCAKXTJGJFBV-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.93, ALogP 5.48, HBA 5, HBD 1, PSA 85.92, QED 0.65
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)c(OCCCO)c3)C[C@@H]2C2CCCC2)cc1Cl
InChIKey: GSUWQWXASSCRRA-HSZRJFAPSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.95, ALogP 4.84, HBA 6, HBD 2, PSA 106.15, QED 0.54
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)c(OC(F)(F)F)c3)C[C@@H]2C2CCCC2)cc1Cl
InChIKey: BJTSLAMDXQEZJY-HXUWFJFHSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.87, ALogP 5.98, HBA 5, HBD 1, PSA 85.92, QED 0.57
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)Cc4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: WYLTWMHCCIFULE-ZHZULCJRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 519.58, ALogP 3.99, HBA 5, HBD 4, PSA 145.43, QED 0.33
Compound (SMILES): CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: BBTDOQATPTVBOJ-PGMHBOJBSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 533.61, ALogP 4.32, HBA 6, HBD 3, PSA 134.43, QED 0.29
Compound (SMILES): c1cc(-c2cc(-c3cn[nH]c3)cc(N3CCNCC3)n2)cc(NC2CCOCC2)n1
InChIKey: ZYRFDYUCAPSAAJ-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 405.51, ALogP 2.53, HBA 7, HBD 3, PSA 90.99, QED 0.6
Compound (SMILES): NC(=O)c1cc(N[C@@H]2CCNC2)nc(-c2ccnc(NC3CCCCC3)c2)c1
InChIKey: WXGCJNLWHYWDFU-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.5, ALogP 2.76, HBA 6, HBD 4, PSA 104.96, QED 0.61
Compound (SMILES): NC(=O)c1cc(N[C@H]2CCNC2)nc(-c2ccnc(NC3CCCCC3)c2)c1
InChIKey: WXGCJNLWHYWDFU-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 380.5, ALogP 2.76, HBA 6, HBD 4, PSA 104.96, QED 0.61