lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1cc(-c2cc(C(N)=O)cc(N3CCNCC3)n2)ccn1
InChIKey: VBWZGQKYVCFADL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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/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 = 17000 nM (pChEMBL 4.769999980926514)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
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 purified matriptase 2 catalytic domain expressed in HEK293 cells after 20 mins
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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 purified matriptase 2 catalytic domain expressed in HEK293 cells 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 purified matriptase 2 catalytic domain expressed in HEK293 cells after 20 mins
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
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 purified matriptase 2 catalytic domain expressed in HEK293 cells 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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
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
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE 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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.73, ALogP 3.21, HBA 4, HBD 0, PSA 63.71, QED 0.79
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)cc1Cl
InChIKey: UQDSHTUMDVKJES-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.87, ALogP 5.08, HBA 4, HBD 1, PSA 76.69, QED 0.78
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: BHHDBWXURVOBCU-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 531.59, ALogP 3.8, HBA 5, HBD 3, PSA 136.64, QED 0.41
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: 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 = 14000 nM (pChEMBL 4.849999904632568)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B 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 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/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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
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
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.5, ALogP 5.52, HBA 3, HBD 2, PSA 55.12, QED 0.45
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
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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(Cl)ccc2CN1
InChIKey: DTFXMUGNPMSNRG-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE 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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE 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): CCOc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: JGKCAKXTJGJFBV-JOCHJYFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.93, ALogP 5.48, HBA 5, HBD 1, PSA 85.92, QED 0.65
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 380.5, ALogP 2.76, HBA 6, HBD 4, PSA 104.96, QED 0.61
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
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: 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 = 10000 nM (pChEMBL 5)
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: 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 = 6000 nM (pChEMBL 5.21999979019165)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 492.29, ALogP 4.93, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): CCn1nccc1NC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: RREWXFWIJFLGBI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
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
Measurement: IC50 = 10 nM (pChEMBL 8)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.35, ALogP 2.73, HBA 5, HBD 4, PSA 123.48, QED 0.37
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 3154 nM (pChEMBL 5.5)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.55, ALogP 3.18, HBA 6, HBD 3, PSA 96.17, QED 0.7
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B 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 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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: 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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
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
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
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
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
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)cc1OCC1CCN(C)CC1)NC2
InChIKey: GFWDPXHTWJXOEI-RUZDIDTESA-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 = 51 nM (pChEMBL 7.289999961853027)
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
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
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): COc1cc(NC(=O)C(=O)Nc2ccc(/C=C/C(=O)NO)cc2)ccc1-c1cnco1
InChIKey: ZNSCLBSTGCDWGD-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 1800 nM (pChEMBL 5.75)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.4, ALogP 2.45, HBA 7, HBD 4, PSA 142.79, QED 0.21
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 = 3500 nM (pChEMBL 5.460000038146973)
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 = 9 nM (pChEMBL 8.050000190734863)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
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: 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 = 10000 nM (pChEMBL 5)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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(-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
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 3.37, HBA 3, HBD 4, PSA 108.21, QED 0.4
Compound (SMILES): Cc1nc2nc(C(=O)NCCc3c[nH]cn3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BXRCSZPNYWMUNQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
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
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.49, ALogP 2.76, HBA 6, HBD 3, PSA 97.5, QED 0.48