lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: DUPIINAVKMGMHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 378.43, ALogP 3.24, HBA 5, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): COC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.24, ALogP 2.5, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChIKey: CFMYXEVWODSLAX-QOZOJKKESA-N
Target: Sodium channel protein type 11 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI33
Assay: Inhibition of voltage-gated Na channel 1.9 (unknown origin)
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 319.27, ALogP -5.52, HBA 11, HBD 8, PSA 190.25, QED 0.23
Compound (SMILES): COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1
InChIKey: XIOUIJRUBUIKSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 304.35, ALogP 3.22, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc1
InChIKey: OFLIHYXEJVKHNC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.38, ALogP 3.23, HBA 3, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIKey: RLFKILXOLJVUNF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.47, ALogP 5.01, HBA 5, HBD 1, PSA 73.44, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.26, ALogP 2.89, HBA 3, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: FVFFDKKTXYVCCW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.68
Compound (SMILES): CCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: LPAODQAWVMEXKR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 226.28, ALogP 3.5, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Nc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: DTVBJIVUGSOZDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIKey: YJBAGQATRBRFBC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at recombinant GnRH receptor in CO2 asphyxiated rat primary pituitary cells assessed as reduction in (D-Trp6)LHRH-induced LH release
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 486.62, ALogP 3.72, HBA 6, HBD 2, PSA 90.02, QED 0.45
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2
InChIKey: VARHXCYGZKSOOO-UHFFFAOYSA-N
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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 186.21, ALogP 1.34, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIKey: RXWNCPJZOCPEPQ-NVWDDTSBSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Escherichia coli BL21 STAR (DE3) using 4-Ala-MNA as substrate measured for 30 mins by thefluorescence assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: RLLSCGRLMPJHDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 421.59, ALogP 5.55, HBA 4, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: RWZHKEZRFILBTQ-GCJKJVERSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 expressed in CHO cells assessed as effect on nociceptin-induced GTPgammaS binding
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(C(F)(F)F)ccc21
InChIKey: WSMJMACKNHBKSD-XUTJKUGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.62, ALogP 5.97, HBA 7, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
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 301.52, ALogP 4.15, HBA 3, HBD 3, PSA 66.48, QED 0.38
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BANOAHCDQRCVAB-KZNIJNHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at kappa opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on U50,488H-induced inhibition of electrically-stimulated contraction at 30 uM
Measurement: Kd = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 2, PSA 57.86, QED 0.61
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: RFSFIDGEFVXSQM-OUKQBFOZSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.45, ALogP 5.06, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: SIWILCBNYOGJQH-LDADJPATSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from recombinant human GFP-tagged RasGRP3 expressed in Escherichia coli BL21 after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CC(C)CC(CC(C)C)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: ADNDQUKOVGKCGQ-UDWIEESQSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 441.57, ALogP 4.49, HBA 6, HBD 1, PSA 77.76, QED 0.46
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCOCC1
InChIKey: SLSKQRHMOPTNAU-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91225 nM (pChEMBL 4.039999961853027)
Descriptors: MW 259.26, ALogP 1.27, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-HHHXNRCGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43219
Assay: Binding affinity to GIPR in rat liver membrane
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIKey: KCXYCCAYSVRIQM-LFIBNONCSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIKey: HTALWVZQUMMIDH-GZTJUZNOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.45, ALogP 3.11, HBA 7, HBD 1, PSA 86.99, QED 0.49
Compound (SMILES): Nc1nc2sc3c(c2c(=O)s1)CCCC3
InChIKey: CLDVQGQXZUANQB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.34, ALogP 2.18, HBA 5, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: OBSFXHDOLBYWRJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.42, ALogP 5.04, HBA 5, HBD 2, PSA 89.01, QED 0.39
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C)C(=O)O)c1
InChIKey: DHUATBAZHILHIC-INIZCTEOSA-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 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: OMBSMQLLFJMMRZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.49, ALogP 4.48, HBA 6, HBD 1, PSA 90.65, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIKey: FPXKHLLFINPQDM-CPNJWEJPSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
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: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 7.48 nM (pChEMBL 8.130000114440918)
Descriptors: MW 411.45, ALogP 2.68, HBA 7, HBD 1, PSA 85.3, QED 0.55
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-]
InChIKey: NAYRELMNTQSBIN-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 9832 nM (pChEMBL 5.010000228881836)
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: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human N-terminal GST-fused CDK4 (S4 to E303 residues)/cyclin D1 (Q4 to I295 residues) expressed in baculovirus infected Sf9 insect cells using RPPTLSPIPHIPR as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 26090 nM (pChEMBL 4.579999923706055)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Cl)n1
InChIKey: GXEFYASNJAKNDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
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): O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: BHBOSTKQCZEAJM-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 365.46, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
InChIKey: RJLQCJGZDCLHKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.23, ALogP 1.99, HBA 4, HBD 0, PSA 67.34, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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 recombinant human GPR119 expressed in HEK293 cells after 24 hrs by steady-glo luciferase assay
Measurement: EC50 = 4.78 nM (pChEMBL 8.319999694824219)
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: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.45, ALogP 2.68, HBA 7, HBD 1, PSA 85.3, QED 0.55
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(OC)cc3)OC2=O)cc1
InChIKey: PQLKHTRGIRKEMK-GZTJUZNOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 398.41, ALogP 2.62, HBA 7, HBD 1, PSA 91.29, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl
InChIKey: MIDKPVLYXNLFGZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST tagged IKK2 expressed in baculovirus using Ser/Thr05 peptide as substrate after 60 mins by Z-LYTE assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
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 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: GNZLUJQJDPRUTD-KQYNXXCUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 expressed in Escherichia coli assessed as reduction in CO2 hydration by stopped flow assay
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.33, ALogP -2.75, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIKey: OTCSXQIUVAXJNR-LDADJPATSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 434.49, ALogP 3.16, HBA 7, HBD 1, PSA 81, QED 0.47
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIKey: YYDMEIVVYUPBAW-XNTDXEJSSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1
InChIKey: CFBUZOUXXHZCFB-OYOVHJISSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.42, ALogP 4.05, HBA 4, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIKey: AACZCKZTUMTPKO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.64, ALogP 6.2, HBA 6, HBD 1, PSA 87.9, QED 0.25
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(O)cc1)n2CCC(C)C
InChIKey: KWGUVZUNTGXISE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane incubated for 3 hrs by scintillation counter analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.53, ALogP 4.86, HBA 4, HBD 1, PSA 58.36, QED 0.59
Compound (SMILES): CCOCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: QEIHPMKEVRZNEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant SAK
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 422.48, ALogP 3.7, HBA 6, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CPWSAJBBZKPYRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant SAK
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 436.51, ALogP 4.09, HBA 6, HBD 1, PSA 70.95, QED 0.58
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: ZFKGDYZACMFEDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 1, PSA 70.95, QED 0.57
Compound (SMILES): COc1cc(C2=C(c3cn(COc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: GCWMGQFAGIVZCJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 470.53, ALogP 4.74, HBA 6, HBD 1, PSA 70.95, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3cn(COCc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: PRGQUWCDXPFMCG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant SRC
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 484.55, ALogP 4.88, HBA 6, HBD 1, PSA 70.95, QED 0.37
Compound (SMILES): COc1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: XEPJRQDBXHUPBR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.48, ALogP 2.06, HBA 7, HBD 3, PSA 102.18, QED 0.5
Compound (SMILES): COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: DUPIINAVKMGMHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.43, ALogP 3.24, HBA 5, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): COC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.24, ALogP 2.5, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChIKey: CFMYXEVWODSLAX-QOZOJKKESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of voltage-gated Na channel 1.7 (unknown origin)
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 319.27, ALogP -5.52, HBA 11, HBD 8, PSA 190.25, QED 0.23
Compound (SMILES): COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1
InChIKey: XIOUIJRUBUIKSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 304.35, ALogP 3.22, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc1
InChIKey: OFLIHYXEJVKHNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant SAK
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 318.38, ALogP 3.23, HBA 3, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIKey: RLFKILXOLJVUNF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48169
Assay: Binding affinity to human recombinant GABAA alpha4 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.47, ALogP 5.01, HBA 5, HBD 1, PSA 73.44, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.26, ALogP 2.89, HBA 3, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: FVFFDKKTXYVCCW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16445
Assay: Binding affinity to human recombinant GABAA alpha6 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.68
Compound (SMILES): CCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: LPAODQAWVMEXKR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48169
Assay: Binding affinity to human recombinant GABAA alpha4 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 226.28, ALogP 3.5, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Nc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: DTVBJIVUGSOZDZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIKey: YJBAGQATRBRFBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 486.62, ALogP 3.72, HBA 6, HBD 2, PSA 90.02, QED 0.45
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2
InChIKey: VARHXCYGZKSOOO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 186.21, ALogP 1.34, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIKey: RXWNCPJZOCPEPQ-NVWDDTSBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human C-terminal His10-tagged APN (Lys69 to Lys967 residues) using Ala-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: RLLSCGRLMPJHDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.59, ALogP 5.55, HBA 4, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: RWZHKEZRFILBTQ-GCJKJVERSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human ORL1 expressed in CHO cells by GTPgammaS binding assay relative to nociceptin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(C(F)(F)F)ccc21
InChIKey: WSMJMACKNHBKSD-XUTJKUGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.62, ALogP 5.97, HBA 7, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.52, ALogP 4.15, HBA 3, HBD 3, PSA 66.48, QED 0.38
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: RFSFIDGEFVXSQM-OUKQBFOZSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.45, ALogP 5.06, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: SIWILCBNYOGJQH-LDADJPATSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [3H]PDBu from recombinant RasGRP1 C1 domain (unknown origin) after 10 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): Nc1nc2sc3c(c2c(=O)s1)CCCC3
InChIKey: CLDVQGQXZUANQB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.34, ALogP 2.18, HBA 5, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: OBSFXHDOLBYWRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.42, ALogP 5.04, HBA 5, HBD 2, PSA 89.01, QED 0.39
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C)C(=O)O)c1
InChIKey: DHUATBAZHILHIC-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human PPARalpha receptor by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
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: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 424.5, ALogP 2.74, HBA 7, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-]
InChIKey: NAYRELMNTQSBIN-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1195 nM (pChEMBL 5.920000076293945)
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: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human full-length N-terminal GST-His6 fused CDK5 (M1 to P292 residues)/N-terminal His6-tagged p25 (A104 to R307 residues) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Cl)n1
InChIKey: GXEFYASNJAKNDH-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of cholesterol esterase
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: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of cholesterol esterase
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: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of cholesterol esterase
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): O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: BHBOSTKQCZEAJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.46, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
InChIKey: RJLQCJGZDCLHKE-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of cholesterol esterase
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: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of cholesterol esterase
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: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of cholesterol esterase
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: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of cholesterol esterase
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: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of cholesterol esterase
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: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of cholesterol esterase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.23, ALogP 1.99, HBA 4, HBD 0, PSA 67.34, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 CREB-LBD and Gal4-DBD fused recombinant human GPR119 expressed in HEK293 cells by firefly luciferase assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 505.53, ALogP 3.56, HBA 11, HBD 1, PSA 157.25, QED 0.37
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
InChIKey: XGMFVZOKHBRUTL-QURGRASLSA-N
Target: Receptor-type tyrosine-protein phosphatase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q12913
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 = 65617 nM (pChEMBL 4.179999828338623)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: GNZLUJQJDPRUTD-KQYNXXCUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 expressed in Escherichia coli assessed as reduction in CO2 hydration by stopped flow assay
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 346.33, ALogP -2.75, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1
InChIKey: CFBUZOUXXHZCFB-OYOVHJISSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.42, ALogP 4.05, HBA 4, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RSSKZVHNFBBSSO-FUXBKTLASA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1
InChIKey: QMKBSZUODNVGBF-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC1(C)OCC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: GJIJECXLJGLDOJ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): COC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: AROMYTJMBCYGNX-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.22, ALogP 2.79, HBA 6, HBD 1, PSA 77.35, QED 0.81
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: PIRPMAZXSSPTGR-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1
InChIKey: SFRJZUUWOHSDKB-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76