lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIKey: FPXKHLLFINPQDM-CPNJWEJPSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 424.5, ALogP 2.74, HBA 7, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIKey: OFLLVGNLDKSIDQ-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.45, ALogP 2.68, HBA 7, HBD 1, PSA 85.3, QED 0.55
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIKey: BJUMSBYSPRWYAF-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 428.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1F
InChIKey: GQNSETYZJHTWKU-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 454.89, ALogP 5.83, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIKey: GZQQCXUDJSDGDP-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.89, ALogP 5.83, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3nc(C)ccc23)cc1
InChIKey: JJDKIMFXBUCKOH-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.51, ALogP 4.79, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(C)ccc23)cc1
InChIKey: AKSHDZZBHIEERR-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.5, ALogP 4.93, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: FQYDHXKSMBPNIX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 302.31, ALogP 1.81, HBA 5, HBD 0, PSA 87.11, QED 0.69
Compound (SMILES): COc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c(=O)c(-c3ccc(F)cc3)c2)cc1F
InChIKey: RWIBXRLRFKBBLR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.54, ALogP 6.85, HBA 6, HBD 2, PSA 98.24, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(Cl)c(F)c2)cc(-c2ccc(F)cc2)c1=O
InChIKey: SOMHHZGXBVQXPP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.96, ALogP 7.5, HBA 5, HBD 2, PSA 89.01, QED 0.21
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(OC(C)C)nc21
InChIKey: HMWBDNPYGWPLRR-CCEZHUSRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 475.53, ALogP 5.85, HBA 7, HBD 1, PSA 81.93, QED 0.34
Compound (SMILES): COCCOc1nc(Nc2ccc(P(C)(C)=O)cc2)c2ncn(/C=C/c3c(C)cccc3C)c2n1
InChIKey: PXEXUKNUARXICD-BUHFOSPRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.53, ALogP 5.09, HBA 8, HBD 1, PSA 91.16, QED 0.26
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(C3CCN(C)CC3)nc21
InChIKey: ZBNYUKRKQDQVAN-OBGWFSINSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 514.61, ALogP 5.87, HBA 7, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(Oc3cccnc3)nc21
InChIKey: MCXANZUXLRCMDM-JQIJEIRASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 510.54, ALogP 6.25, HBA 8, HBD 1, PSA 94.82, QED 0.26
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-]
InChIKey: NAYRELMNTQSBIN-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 487.65, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HOCBJBNQIQQQGT-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1
InChIKey: GWURHCBAFSQBSE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 487.54, ALogP 3.42, HBA 11, HBD 1, PSA 157.25, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIKey: FYPSFKVUNBXRFF-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)cc2)C(=O)O1
InChIKey: JOCWHXZDPSIDDS-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.44, ALogP 3.65, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)c(Cl)c2)C(=O)O1
InChIKey: KFUDNEVMRUDUBU-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 412.89, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)CC(C)(C)C
InChIKey: BXISOVMQIGEZCL-MFOYZWKCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.47, ALogP 4.77, HBA 5, HBD 1, PSA 72.83, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(OC)ccc23)cc1
InChIKey: ZVMIOQZOGQWDEA-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.5, ALogP 4.63, HBA 7, HBD 1, PSA 99.88, QED 0.34
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1
InChIKey: GMZHLYZRKUZVCL-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.5, ALogP 4.63, HBA 7, HBD 1, PSA 99.88, QED 0.34
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3nc(OC)ccc23)cc1
InChIKey: NUJTUIGACNSSPN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.96, ALogP 5.15, HBA 7, HBD 1, PSA 99.88, QED 0.31
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3ccc(Cl)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1
InChIKey: DKWFEIFAARXAGM-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.96, ALogP 5.15, HBA 7, HBD 1, PSA 99.88, QED 0.31
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Cl)n1
InChIKey: GXEFYASNJAKNDH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.75, ALogP 2.24, HBA 4, HBD 0, PSA 67.34, QED 0.75
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Br)n1
InChIKey: KLGZHRRNEWCZOG-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.2, ALogP 2.35, HBA 4, HBD 0, PSA 67.34, QED 0.73
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1ncc(F)cc1F
InChIKey: BBWLECUMIKQXRH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.29, ALogP 1.86, HBA 4, HBD 0, PSA 67.34, QED 0.79
Compound (SMILES): NC(=O)c1no[n+]([O-])c1-c1ccccc1
InChIKey: FCJXWSIYGZBVHM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.17, ALogP 0.07, HBA 4, HBD 1, PSA 96.06, QED 0.7
Compound (SMILES): N#Cc1no[n+]([O-])c1-c1ccccc1
InChIKey: WJOXYPNQASUCHB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): Nc1no[n+]([O-])c1-c1ccccc1
InChIKey: NAIAWBPXNSMQDE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.56, HBA 4, HBD 1, PSA 78.99, QED 0.65
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(C(C)C)nc21
InChIKey: HHOVYYSFRMBKPP-CCEZHUSRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.53, ALogP 6.19, HBA 6, HBD 1, PSA 72.7, QED 0.35
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(C3CCCC3)nc21
InChIKey: DFYOVMKHYAWORB-WUKNDPDISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 485.57, ALogP 6.72, HBA 6, HBD 1, PSA 72.7, QED 0.31
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(CCC#N)nc21
InChIKey: ROKHIMCJFLHDFE-JQIJEIRASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 470.52, ALogP 5.52, HBA 7, HBD 1, PSA 96.49, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: BHBOSTKQCZEAJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.46, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BRJSFOFBYVFKCP-OAQYLSRUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.56, ALogP 4.87, HBA 7, HBD 3, PSA 87.89, QED 0.35
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)c(F)c2)C(=O)O1
InChIKey: GERVHRTVNLFBRJ-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 412.89, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1Cl
InChIKey: FCQCJRFRHUFKAT-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.33, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: UCHITAGTDQJGJR-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.33, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIKey: FPJDTUYZSJZOJL-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 472.88, ALogP 5.97, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(Cl)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: QPQUZLITXBXYLW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.79, ALogP 7, HBA 5, HBD 1, PSA 73.58, QED 0.27
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
InChIKey: RJLQCJGZDCLHKE-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.27, ALogP 2.14, HBA 4, HBD 0, PSA 67.34, QED 0.58
Compound (SMILES): CC1=C(C)S(=O)(=O)N(c2c(F)c(F)nc(F)c2F)C1=O
InChIKey: DIJYNWHPGJHFCY-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.23, ALogP 1.61, HBA 4, HBD 0, PSA 67.34, QED 0.58
Compound (SMILES): CC1=C(c2ccccc2)C(=O)N(c2c(F)c(F)nc(F)c2F)S1(=O)=O
InChIKey: VOKJFQSOPRHDDM-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.3, ALogP 2.75, HBA 4, HBD 0, PSA 67.34, QED 0.6
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)c(F)c(F)c1F
InChIKey: PRZSYGOCKORJBH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.27, ALogP 2.89, HBA 3, HBD 0, PSA 54.45, QED 0.44
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1ccncc1.[O-][Cl+3]([O-])([O-])O
InChIKey: AIOPRUMQDAHASD-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.31, ALogP 1.59, HBA 4, HBD 0, PSA 67.34, QED 0.77
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
InChIKey: CCGODDKNKIRBST-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 332.23, ALogP 1.99, HBA 4, HBD 0, PSA 67.34, QED 0.59
Compound (SMILES): COCCOCOc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: JSLORBCSMVYNTA-XBXARRHUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at Gal4-fused RARalpha (unknown origin) transfected in HEK293 cells assessed as inhibition of ATRA-induced transcriptional activity by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 4474 nM (pChEMBL 5.349999904632568)
Descriptors: MW 490.6, ALogP 5.75, HBA 5, HBD 1, PSA 82.06, QED 0.19
Compound (SMILES): NC(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: SRCWGMVFWXIPTF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.17, ALogP 0.07, HBA 4, HBD 1, PSA 96.06, QED 0.7
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: JIMHYXZZCWVCMI-ZSOIEALJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1
InChIKey: FDPHOHMUSVHJQF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.49, ALogP 3.57, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)c1
InChIKey: LHHLWFMZYCUUGH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 395.49, ALogP 3.57, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: UKKGZCSHAXLWAT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 395.49, ALogP 3.57, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1
InChIKey: ZIJAFLHMNDFNLK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.49, ALogP 3.87, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)c1
InChIKey: XFXQFISQGXIFOP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 379.49, ALogP 3.87, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2/cyclin B (unknown origin) after 30 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1
InChIKey: DGBKNTVAKIFYNU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 505.53, ALogP 3.56, HBA 11, HBD 1, PSA 157.25, QED 0.37
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIKey: MIUMXIIYGOSUSN-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.45, ALogP 2.68, HBA 7, HBD 1, PSA 85.3, QED 0.55
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIKey: XFEWFVQQGALADA-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 428.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(C(F)(F)F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: SAGDKSKVPMPQCM-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 539.34, ALogP 7.36, HBA 5, HBD 1, PSA 73.58, QED 0.27
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C)C(=O)O)c1
InChIKey: DHUATBAZHILHIC-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: MVZUYPMOSUQGTG-GFULKKFKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.31, ALogP 3, HBA 4, HBD 2, PSA 79.54, QED 0.38
Compound (SMILES): CC(C)c1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: UXLRQPFMGDXYTD-WGDLNXRISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 325.36, ALogP 3.82, HBA 4, HBD 2, PSA 79.54, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2cccc(Cl)c2)o1)NO
InChIKey: CRBAZYVHOGXXRG-CDJQDVQCSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.73, ALogP 3.35, HBA 4, HBD 2, PSA 79.54, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)o1)NO
InChIKey: BNFLWSDPHSRREU-FIFLTTCUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 317.73, ALogP 3.35, HBA 4, HBD 2, PSA 79.54, QED 0.38
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)o3)ccc2c1
InChIKey: WPZRRDIPOGPABO-GFULKKFKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 363.37, ALogP 3.86, HBA 5, HBD 2, PSA 88.77, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)o1)NO
InChIKey: ZPCAMDITBGELPH-WGDLNXRISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 333.34, ALogP 3.85, HBA 4, HBD 2, PSA 79.54, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: HHXCSVTZZCFGPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.49, ALogP 3.87, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: HDNSJQIFULZWDG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.91, ALogP 4.21, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: HJEYQIOURYKVKV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 399.91, ALogP 4.21, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: HWFPEHVYBLAJAY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 399.91, ALogP 4.21, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: SPTYHRPCOFSFGY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.45, ALogP 3.7, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(OC)cc3)OC2=O)cc1
InChIKey: PQLKHTRGIRKEMK-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 398.41, ALogP 2.62, HBA 7, HBD 1, PSA 91.29, QED 0.57
Compound (SMILES): CN(C)c1cccc(C(=O)OCC2(CO)C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)c1
InChIKey: IFUHJQQTVGZDOT-LICLKQGHSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CN(C)c1ccccc1C(=O)OCC1(CO)C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: IPVIQFGGNFHDIO-LFIBNONCSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1
InChIKey: XJIZSZWEOKQXGN-LICLKQGHSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)o1)NO
InChIKey: KARALHKIYYSJRK-NSLJXJERSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.17, ALogP 4, HBA 4, HBD 2, PSA 79.54, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)o1)NO
InChIKey: SFUBGQMBVDXPJZ-NSLJXJERSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 352.17, ALogP 4, HBA 4, HBD 2, PSA 79.54, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(F)cc2)o1)NO
InChIKey: HNJNJIAKOLHXPC-FIFLTTCUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 301.27, ALogP 2.83, HBA 4, HBD 2, PSA 79.54, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2)o1)NO
InChIKey: DHXIUUKDDYVBSZ-GFULKKFKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 22780 nM (pChEMBL 4.639999866485596)
Descriptors: MW 283.28, ALogP 2.69, HBA 4, HBD 2, PSA 79.54, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccccc2)o1
InChIKey: USPQQLCGNXDFDP-VOTSOKGWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 47170 nM (pChEMBL 4.329999923706055)
Descriptors: MW 229.24, ALogP 2.57, HBA 3, HBD 2, PSA 62.47, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccc(O)cc2)o1
InChIKey: ZXMWCNGIVVSWOO-ZZXKWVIFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 57060 nM (pChEMBL 4.239999771118164)
Descriptors: MW 245.23, ALogP 2.27, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccccc2O)o1
InChIKey: JYWPGDYURGSVMW-AATRIKPKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 74240 nM (pChEMBL 4.130000114440918)
Descriptors: MW 245.23, ALogP 2.27, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl
InChIKey: MIDKPVLYXNLFGZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Nc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: WAYMHLUIMIRXRD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.56, HBA 4, HBD 1, PSA 78.99, QED 0.65
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
InChIKey: PRAUVHZJPXOEIF-AOLYGAPISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using human N-terminal GST-tagged UBA52 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by coomassie brilliant blue staining-based SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.71, ALogP 4, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: BXSNOMOZPIDWDX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.45, ALogP 3.7, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: VMEFMXDKUPNZBH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.45, ALogP 3.7, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: VXJKSHGQYVEYMB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.46, ALogP 4.46, HBA 6, HBD 1, PSA 70.59, QED 0.64
Compound (SMILES): O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: WJLHDOKRJJPUAW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.53, ALogP 5.17, HBA 6, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: QEGUQEWDSPAOAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.46, ALogP 3.47, HBA 7, HBD 1, PSA 104.5, QED 0.52
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3c(C)cc(C)cc3C)OC2=O)cc1
InChIKey: ZOIJWFUAAKGRFV-YBFXNURJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 118.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 410.47, ALogP 3.54, HBA 6, HBD 1, PSA 82.06, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)OC2=O)cc1
InChIKey: GYKDPGRXKGXJRX-FSJBWODESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 494.63, ALogP 5.98, HBA 6, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): CN(C)c1cccc(C(=O)OCC2(CO)C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)c1
InChIKey: XXBDTXRLNOWZQH-RQZCQDPDSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CN(C)c1ccccc1C(=O)OCC1(CO)C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)O1
InChIKey: DLAPMOQPJFXTOG-MHWRWJLKSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)cc1
InChIKey: ZMQSMQZDTKLJAQ-GZTJUZNOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CN(C)c1cccc(C(=O)OCC2(CO)C/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)c1
InChIKey: FSLCQWSZAPTPIV-LICLKQGHSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccc3c(c2)OCO3)o1
InChIKey: KZRFIVSATZSKSX-HNQUOIGGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 273.24, ALogP 2.3, HBA 5, HBD 2, PSA 80.93, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(Cl)c2Cl)o1
InChIKey: ARBOFPOZABCYOJ-SNAWJCMRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 49280 nM (pChEMBL 4.309999942779541)
Descriptors: MW 298.12, ALogP 3.88, HBA 3, HBD 2, PSA 62.47, QED 0.67
Compound (SMILES): COc1cccc(/C=C/c2ccc(C(=O)NO)o2)c1O
InChIKey: GLLHYSARUQFBGV-AATRIKPKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 42810 nM (pChEMBL 4.369999885559082)
Descriptors: MW 275.26, ALogP 2.28, HBA 5, HBD 3, PSA 91.93, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc(C(=O)NO)o2)cc1
InChIKey: MNPXTXIBMBMRDV-VMPITWQZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 50580 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.3, ALogP 2.64, HBA 4, HBD 2, PSA 65.71, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2ccc(C(=O)NO)o2)ccc1OCc1ccccc1
InChIKey: WAIPGINZUGAKDT-VQHVLOKHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 365.39, ALogP 4.16, HBA 5, HBD 2, PSA 80.93, QED 0.49
Compound (SMILES): O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
InChIKey: XGMFVZOKHBRUTL-QURGRASLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 1691 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc4ccccc4n3)C(=O)O2)cc1
InChIKey: QKLKBJXBLVSOJG-CPNJWEJPSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.48, ALogP 3.22, HBA 7, HBD 1, PSA 88.96, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc4ccccc4n3)C(=O)O2)cc1
InChIKey: QKLKBJXBLVSOJG-UYRXBGFRSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 432.48, ALogP 3.22, HBA 7, HBD 1, PSA 88.96, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cnc4ccccc4c3)C(=O)O2)cc1
InChIKey: DEQHLCSNLCBPHA-UDWIEESQSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 432.48, ALogP 3.22, HBA 7, HBD 1, PSA 88.96, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3cnc4ccccc4c3)C(=O)O2)cc1
InChIKey: DEQHLCSNLCBPHA-NDENLUEZSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.48, ALogP 3.22, HBA 7, HBD 1, PSA 88.96, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: GNZLUJQJDPRUTD-KQYNXXCUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.33, ALogP -2.75, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: PRHJAVVECDASMK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 4.58, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1OC(F)(F)F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: SLTDOTFVZQLNGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.46, ALogP 4.46, HBA 6, HBD 1, PSA 70.59, QED 0.64
Compound (SMILES): CSc1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: MRFZXSHNPBBBPR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 411.56, ALogP 4.28, HBA 6, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccc(F)cc3)ns2)CC1
InChIKey: UYISXRRDVKBHDE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 383.45, ALogP 3.7, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccc(Cl)cc3)ns2)CC1
InChIKey: ARAUGGCZUKMXPG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.91, ALogP 4.21, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O
InChIKey: LBWFXVZLPYTWQI-IPOVEDGCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by enzymatic assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)CCc2ccccc2)CCCC1
InChIKey: QFNXOBUNAJDGBU-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.5, ALogP 2.97, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CCC(CC)(NC(=O)CCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: DPQKVMMXFBIGGX-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.52, ALogP 3.22, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC1=O
InChIKey: LVZRLEYPGJSWRL-XKZIYDEJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 472.67, ALogP 6.79, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CN(C)c1ccccc1C(=O)OCC1(CO)C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)O1
InChIKey: FLMRTOQVDYLBOA-LFIBNONCSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(N(C)C)cc2)OC1=O)CC
InChIKey: JMKDPOCHTLWPTO-UYRXBGFRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 403.52, ALogP 3.73, HBA 6, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O)CC
InChIKey: VVJHXKZXFGSSSC-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.45, ALogP 3.57, HBA 7, HBD 1, PSA 115.97, QED 0.27