lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12
InChIKey: FXFAGYZXIGMEEG-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human aurora C
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 406.88, ALogP 4.02, HBA 7, HBD 1, PSA 67.58, QED 0.55
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC(Cl)=NO1
InChIKey: QAWIHIJWNYOLBE-OKKQSCSOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 178.57, ALogP -0.26, HBA 4, HBD 2, PSA 84.91, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1
InChIKey: PDOQBOJDRPLBQU-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 348.77, ALogP 3.01, HBA 7, HBD 3, PSA 104.3, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: DTDZLJHKVNTQGZ-GOSISDBHSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 12850 nM (pChEMBL 4.890999794006348)
Descriptors: MW 478.88, ALogP 3.13, HBA 5, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) assessed as decrease in formation of E2-UBL thioester reaction product
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MHSVUSZEHNVFKW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.18, ALogP 3.06, HBA 7, HBD 1, PSA 142.04, QED 0.48
Compound (SMILES): Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: XVURFLCQTYKQLW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-MRVPVSSYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
InChIKey: CMWRPDHVGMHLSZ-GFCCVEGCSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in recombinant baculovirus infected insect Sf9 cell membrane vesicles assessed as [3H]-taurocholate transport preincubated for 5 mins followed by ATP or AMP addition measured after 5 mins by scintillation counting method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.47, ALogP 4.36, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): O=C1N=C(O)NC(=O)[C@@]1(c1ccccc1)N1CCC(CCO)CC1
InChIKey: IPBPOBHSNJFRFT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.37, ALogP 0.55, HBA 4, HBD 3, PSA 102.23, QED 0.7
Compound (SMILES): O=C(O)Cn1c(C(=O)O)cc2ccc3ccccc3c21
InChIKey: AKGLRHRNGGDMDM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.26, ALogP 2.58, HBA 3, HBD 2, PSA 79.53, QED 0.77
Compound (SMILES): N[C@H](C(=O)O)[C@H](O)C(=O)O
InChIKey: YYLQUHNPNCGKJQ-LWMBPPNESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 149.1, ALogP -2.16, HBA 4, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: LTSUEVPGSXUJHT-OLZOCXBDSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production assessed as inhibition of light induction in quorum-sensing Vibrio harveyi BB120 by luminescence induction assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 335.48, ALogP 1.87, HBA 6, HBD 3, PSA 91.06, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2
InChIKey: LZAXPYOBKSJSEX-GOSISDBHSA-N
Target: Myosin-2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TV63
Assay: Inhibition of actin-activated porcine heart muscle myosin 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 292.34, ALogP 2.86, HBA 4, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: QFGDRGRJMYSRIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 317.4, ALogP 3.73, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: ILKDWZKZLIHMFM-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CCNCC1
InChIKey: MMRLNUFECMEMSQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.48, ALogP 3.15, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2n2cccc12
InChIKey: RNCKOJOKKQPZIB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 263.09, ALogP 2.54, HBA 2, HBD 1, PSA 37.27, QED 0.66
Compound (SMILES): Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1
InChIKey: SDDLEVPIDBLVHC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 268.36, ALogP 4.35, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Br
InChIKey: CPELXLSAUQHCOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli
Measurement: Ki = 4000000 nM (pChEMBL 2.4000000953674316)
Descriptors: MW 80.91, ALogP 0.58, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3
InChIKey: JCDLLLXYAICSQV-INIZCTEOSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 314.38, ALogP 3.33, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C[N+](C)(C)CC=O
InChIKey: SXKNCCSPZDCRFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 102.16, ALogP -0.11, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
InChIKey: KBOGUFFJCBPJEH-SQGSUPJISA-N
Target: Bifunctional ligase/repressor BirA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A0A0E7NXW5
Assay: Enzyme Inhibition Assay: Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol. Chem (1999) 274(46) 32847-54. Briefly, the reaction mixture contained: 50 mM Tris HCl pH 8.0, 3 mM ATP, 4.5 uM biotin, 0.5 uM 3H-biotin, 5.5 mM MgCl2, 100 mM KCl, 0.1 mg/mL BSA and 10 uM biotin domain of S. aureus pyruvate carboxylase. The reaction was initiated by the addition of BPL to a final concentration of 4 nM. After 20 minutes at 37 C., 4 uL aliquots of the reaction were spotted onto Whatman paper pre-treated with biotin and trichloroacetic acid. The filters were washed twice with 10% v/v ice-cold trichloroacetic acid and once with ethanol before air-drying. Quantitation of protein-bound radiolabelled biotin was performed by liquid scintillation. One unit of enzyme activity was defined by the amount of BPL required to incorporate 1 nmol of biotin per minute. The IC50 value of each compound was determined.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 559.54, ALogP -0.11, HBA 13, HBD 6, PSA 216.2, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: BMZYTDRMCBZVNH-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Binding affinity to CPT1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.62, ALogP 3.2, HBA 3, HBD 2, PSA 81.26, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: IUBZDMWVMKIBIS-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 398.63, ALogP 3.8, HBA 3, HBD 1, PSA 69.23, QED 0.27
Compound (SMILES): Nc1nc2ccc(NS(=O)(=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: ILTMHHAQXFNQFZ-HNNXBMFYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICARFT
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.47, ALogP 0.35, HBA 8, HBD 6, PSA 221.64, QED 0.24
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CCC(C(=O)O)CC3)n2)cc(OC)c1OC
InChIKey: FFHSQDAETWTILU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.42, ALogP 2.05, HBA 8, HBD 2, PSA 120.03, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)c1ccccc1
InChIKey: CWXYHOHYCJXYFQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162277.7 nM (pChEMBL 2.5)
Descriptors: MW 193.2, ALogP 0.89, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1
InChIKey: SRLVNYDXMUGOFI-YWEYNIOJSA-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 = 4610.9 nM (pChEMBL 5.340000152587891)
Descriptors: MW 285.23, ALogP 2.33, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): Cc1cccc2c1C(=O)N(c1cc(-c3ccccc3)ccc1O)C2=O
InChIKey: ROMNEYAQUBNRLR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q834R3
Assay: Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.36, ALogP 4.17, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(C#N)cc1)C2=O
InChIKey: MVYDBJXCIFMINH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 262.27, ALogP 2.67, HBA 3, HBD 0, PSA 61.17, QED 0.74
Compound (SMILES): CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1
InChIKey: BGLLICFSSKPUMR-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Competitive inhibition of human recombinant NQO2-mediated mitomycin C metabolism using NADH as cosubstrate incubated for 5 mins prior to NADH addition measured after 30 mins by Michaelis-Menten plot analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.58, ALogP 3.46, HBA 8, HBD 3, PSA 139.22, QED 0.17
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: PKFDLKSEZWEFGL-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 690.42, ALogP -3.05, HBA 20, HBD 8, PSA 349.62, QED 0.1
Compound (SMILES): c1ccc(Nc2c[nH]c3ncccc23)cc1
InChIKey: CQFGXDQUQWRXLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of C-terminal 6His-tagged human PIM-1 (29 to 313 residues) expressed in Escherichia coli
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 3.31, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): COc1cccc(Cc2c[nH]c3ncccc23)c1
InChIKey: GHQCCHWTDLTMJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 1 hr in presence of ATP based Z'-LYTE assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 238.29, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc(Br)cc1
InChIKey: GUHIASUSWSGRHY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.3, ALogP 4.56, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CC(C)(O/N=C(\C(=O)NCB(O)O)c1csc(N)n1)C(=O)O
InChIKey: ZECCQELUYUPTSB-UUASQNMZSA-N
Target: SHV-5 extended spectrum beta-lactamase (SINGLE PROTEIN), Escherichia coli
UniProt: Q6REX6
Assay: Binding affinity at Beta-lactamase SHV5 expressed in Escherichia coli DH10B cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.13
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)SCCO1
InChIKey: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.31, ALogP 2.62, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.33, ALogP -2.23, HBA 13, HBD 4, PSA 215.72, QED 0.2
Compound (SMILES): CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChIKey: ONJQDTZCDSESIW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 582.82, ALogP 4.05, HBA 10, HBD 1, PSA 103.3, QED 0.11
Compound (SMILES): CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1
InChIKey: NSWAMPCUPHPTTC-UHFFFAOYSA-N
Target: Acetolactate synthase catalytic subunit, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07342
Assay: Inhibition of Saccharomyces cerevisiae acetohydroxyacid synthase by colorimetric assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.83, ALogP 1.83, HBA 8, HBD 2, PSA 136.58, QED 0.54
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: QOECJCJVIMVJGX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin) assessed as conversion of SAM to SAH by SAHH-coupled assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.74, ALogP 5.84, HBA 7, HBD 1, PSA 62.75, QED 0.4
Compound (SMILES): O=C(Nc1ccc(I)cc1)NC1CCCCC1
InChIKey: AQTBUVAFYDVTFD-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.2, ALogP 3.75, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): COC(=O)[C@@H](N)CS
InChIKey: MCYHPZGUONZRGO-VKHMYHEASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 135.19, ALogP -0.58, HBA 4, HBD 2, PSA 52.32, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCOC(=O)Nc2ccncc2)cc1
InChIKey: ITYCDQJBLCTIID-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.41, ALogP 2.31, HBA 5, HBD 2, PSA 97.39, QED 0.75
Compound (SMILES): NC(=O)c1cncc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: UINNILASBHZOTM-KMXXXSRASA-N
Target: Glutamate dehydrogenase 1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P00366
Assay: Apparent inhibition constant against mammalian glutamate dehydrogenase (GDH)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 663.43, ALogP -2.37, HBA 18, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccccc12
InChIKey: ZRDQFWRSRPZOSQ-GMHMEAMDSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16613
Assay: Inhibition of AANAT (unknown origin)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 967.78, ALogP -0.02, HBA 19, HBD 11, PSA 391.45, QED 0.03
Compound (SMILES): O=C(NCCCc1ccccc1)NC1CCCCC1
InChIKey: HBTZVNKXMFGOOJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 260.38, ALogP 3.25, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIKey: DHOOHIKQTUGDOW-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of AMCase in BALB/c mouse lung homogenate using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.37, ALogP -2.12, HBA 12, HBD 0, PSA 123.64, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO)cc1
InChIKey: RBZQWZODGBMNHX-USACIQFYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 by fluorimetric assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.47, ALogP -2.99, HBA 11, HBD 6, PSA 195.32, QED 0.15
Compound (SMILES): c1cc(SSc2ccncc2)ccn1
InChIKey: UHBAPGWWRFVTFS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.32, ALogP 3.28, HBA 4, HBD 0, PSA 25.78, QED 0.74
Compound (SMILES): N[C@H](C(=O)O)c1ccc(O)cc1
InChIKey: LJCWONGJFPCTTL-ZETCQYMHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1
InChIKey: YLHRMVRLIOIWTO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.34, ALogP 1.9, HBA 8, HBD 0, PSA 112.92, QED 0.4
Compound (SMILES): CC(C)COc1c(Cl)cc2c(c1Cl)O[C@@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: FQKMILFVTQADHR-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 < 28 nM (pChEMBL 7.552999973297119)
Descriptors: MW 385.17, ALogP 4.82, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): C#Cc1cccc(S(N)(=O)=O)c1
InChIKey: WGEWFHNQCHZZMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 181.22, ALogP 0.32, HBA 2, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIKey: COESHZUDRKCEPA-ZETCQYMHSA-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 338.98, ALogP 1.87, HBA 3, HBD 3, PSA 83.55, QED 0.79
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1
InChIKey: XVLUVRFYGVJKGJ-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9DAR7
Assay: Inhibition of DcpS in human SMN2 promoter driven mouse NSC-34 cells assessed as increase in SMN2 mRNA expression after 18 hrs by RT-PCR analysis
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.36, ALogP 4.39, HBA 6, HBD 2, PSA 90.29, QED 0.62
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)Nc1ccc2c(c1)OCCO2
InChIKey: BNPQVUSGXCJYEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 555.58, ALogP 5.59, HBA 6, HBD 2, PSA 81.59, QED 0.28
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: CIKGWCTVFSRMJU-KVQBGUIXSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y231
Assay: Inhibition of human recombinant alpha1,3-fucosyltransferase 9 using GDP-[14C]-fucose preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 427.2, ALogP -1.42, HBA 11, HBD 6, PSA 232.34, QED 0.29
Compound (SMILES): NC(=O)CC[C@@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-GSVOUGTGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
Compound (SMILES): CCCCCNCCCCC
InChIKey: JACMPVXHEARCBO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 157.3, ALogP 2.96, HBA 1, HBD 1, PSA 12.03, QED 0.53
Compound (SMILES): CC(C)C[C@@H](N)C(=O)O
InChIKey: ROHFNLRQFUQHCH-RXMQYKEDSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 131.18, ALogP 0.44, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): O=C(O)c1cc(O)c2ccccc2c1O
InChIKey: VOJUXHHACRXLTD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-AOKDLOFSSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
InChIKey: JWOANRNVWBCYDC-RRTSSKPOSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.39, ALogP -5.5, HBA 9, HBD 9, PSA 182.07, QED 0.19
Compound (SMILES): C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  1570 nM (pChEMBL 5.803999900817871)
Descriptors: MW 214.26, ALogP 1.09, HBA 2, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: NYNAFINLHQEHKU-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by spectrophotometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 436.48, ALogP 1.22, HBA 10, HBD 3, PSA 162.24, QED 0.5
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: YYFDMPHIONBOKZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin)
Measurement: Kd = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 478.64, ALogP 4.09, HBA 8, HBD 2, PSA 74.78, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl
InChIKey: CPDWGRXCTGPNOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.9, ALogP 2.61, HBA 7, HBD 2, PSA 124.37, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
InChIKey: DCGOBPRQIYFVOD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Binding affinity to human recombinant GLP catalytic domain amino acid 951 to 1235 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry assay
Measurement: Kd = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 544.79, ALogP 3.52, HBA 10, HBD 4, PSA 126.82, QED 0.2
Compound (SMILES): CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: AAAQFGUYHFJNHI-SFHVURJKSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3-BD1,2 by isothermal titration calorimetry
Measurement: Kd = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.9, ALogP 3.66, HBA 6, HBD 1, PSA 81.4, QED 0.68
Compound (SMILES): Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: KOVQMCGGWATESY-VXKWHMMOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.01, ALogP 2.78, HBA 7, HBD 5, PSA 201.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1
InChIKey: LIIRZRQVACDFBI-HOTGVXAUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.47, ALogP 0.46, HBA 7, HBD 5, PSA 201.92, QED 0.26
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: MMIHYNVQXYWTFM-GOTSBHOMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 565.65, ALogP 3.2, HBA 6, HBD 5, PSA 175.89, QED 0.19
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(O)cc21
InChIKey: GCSZJMUFYOAHFY-SDQBBNPISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 2985 nM (pChEMBL 5.53000020980835)
Descriptors: MW 235.31, ALogP 2.75, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO
InChIKey: RHGZQGXELRMGES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(N)=O
InChIKey: UAUDZVJPLUQNMU-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.59, ALogP 7.07, HBA 1, HBD 1, PSA 43.09, QED 0.2
Compound (SMILES): O=C1Cc2ccc(Cl)cc2N1
InChIKey: CENVPIZOTHULGJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 470000 nM (pChEMBL 3.3299999237060547)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Cn1c(N)nc2ccccc21
InChIKey: XDFZKQJLNGNJAN-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 147.18, ALogP 1.16, HBA 3, HBD 1, PSA 43.84, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: YMPALHOKRBVHOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 389.43, ALogP 2.91, HBA 6, HBD 1, PSA 94.83, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C(C/C=C/c2ccc(C)cc2)[C@@H]1O
InChIKey: CCPSTGRFUHTVNN-ZSEVYCOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Paris/2590/2009(H1N1)) neuraminidase activity by fluorometric assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 421.45, ALogP -0.28, HBA 7, HBD 6, PSA 156.55, QED 0.33
Compound (SMILES): Nc1nc2ccccc2nc1N1CCCC1
InChIKey: LWWDIFFPFOZSSB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 214.27, ALogP 1.81, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YEWOHTVJCCDCCS-NTAGLIMJSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 4.5
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 191.14, ALogP -3.35, HBA 5, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): O=C(N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)n1cncn1
InChIKey: UIOVHJYJUUSVIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.4, ALogP 2.93, HBA 5, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 785.56, ALogP -2.42, HBA 21, HBD 9, PSA 362.93, QED 0.04
Compound (SMILES): O=CNc1ccccc1
InChIKey: DYDNPESBYVVLBO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 121.14, ALogP 1.25, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: UKCFUFHREWUXJJ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by spectrophotometric assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 450.5, ALogP 1.25, HBA 10, HBD 2, PSA 153.45, QED 0.54
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)cc(I)c1O
InChIKey: SSYOLLIRAAWGDJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Stabilization of wild type human transthyretin expressed in Escherichia coli BL21(DE3) Star assessed as dissociation constant for TTR-amyloid beta (12 to 28) complex formation at 200 uM at 25 degC pre-incubated with transthyretin before amyloid beta (12 to 28) addition by ITC assay (Rvb = 3 +/- 0.2 microM)
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 376.1, ALogP 3.64, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: ZXJGFVGTIKDQMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane bound carbonic anhydrase 9 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 589.65, ALogP 4.15, HBA 7, HBD 5, PSA 171.96, QED 0.14
Compound (SMILES): C[C@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: DVEYHFXOGUYFBU-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 424.43, ALogP 2.24, HBA 8, HBD 1, PSA 103.18, QED 0.65
Compound (SMILES): CC(C)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: HAVJVJFXQRMACG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 346.34, ALogP 3.22, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12
InChIKey: MTCJZZBQNCXKAP-KSYZLYKTSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity to human PNP assessed as inhibition constant by HTRF assay
Measurement: Ki ~ 100000 nM (pChEMBL 4)
Descriptors: MW 268.23, ALogP -2.2, HBA 7, HBD 5, PSA 144.35, QED 0.42
Compound (SMILES): O=C(O)c1[nH]c(=O)[nH]c(=O)c1F
InChIKey: SEHFUALWMUWDKS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 174.09, ALogP -1.1, HBA 3, HBD 3, PSA 103.02, QED 0.5
Compound (SMILES): CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: SXKBTDJJEQQEGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 741.46, ALogP 6.51, HBA 9, HBD 3, PSA 155.67, QED 0.14
Compound (SMILES): CCCCCCCCCCC[C@@H](O)CC(=O)O
InChIKey: ATRNZOYKSNPPBF-CYBMUJFWSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation preincubated for 5 mins followed by forskolin stimulation and measured after 15 mins by radioactive assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 244.38, ALogP 3.74, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: BJHIKXHVCXFQLS-UYFOZJQFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP -3.38, HBA 6, HBD 5, PSA 118.22, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: WIXHEGLMUQGJCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 349.43, ALogP 3.09, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1
InChIKey: QWMNYFXRFHGYGS-DDGGWZRMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease R8Q mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 604.72, ALogP 2.77, HBA 9, HBD 2, PSA 132.86, QED 0.38