lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1
InChIKey: BILJSHVAAVZERY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 239.25, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: UQABYHGXWYXDTK-UUOKFMHZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Competitive inhibition of recombinant human TG2 V224 mutant deamidation activity using Cbz-Gln-Gly as substrate preincubated for 30 mins followed by substrate addition by Lineweaver-Burk plot analysis in presence of 5 mM Ca2+
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 522.2, ALogP -2.76, HBA 13, HBD 9, PSA 301.9, QED 0.16
Compound (SMILES): N=C(N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: ZHCAYBOLUMAUQX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 346.39, ALogP 4.41, HBA 3, HBD 4, PSA 100.23, QED 0.41
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Binding affinity to Rab7 GTPase N161T mutant (unknown origin) assessed as equilibrium dissociation constant
Measurement: Kd = 123.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 523.18, ALogP -2.34, HBA 14, HBD 8, PSA 299.1, QED 0.17
Compound (SMILES): COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: LQOCXPOKEPYGTJ-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.4, ALogP 2.75, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: MCKLJFJEQRYRQT-MGNSQDQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His6-tagged ROR gamma ligand binding domain (residues 262 to 507) expressed in Escherichia coli BL21 (DE3) cells assessed as increase in recruitment of coactivator peptide by AlphaScreen biochemical assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: VVPRQWTYSNDTEA-LLVKDONJSA-O
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 260.35, ALogP 1.66, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O
InChIKey: YJPIDPAGJSWWBE-FNIAAEIWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.46, ALogP 4.02, HBA 4, HBD 2, PSA 83.83, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1
InChIKey: ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 307.38, ALogP 0.92, HBA 5, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): O=c1[nH]cc(CO)c(=O)[nH]1
InChIKey: JDBGXEHEIRGOBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: Ki = 49510 nM (pChEMBL 4.300000190734863)
Descriptors: MW 142.11, ALogP -1.44, HBA 3, HBD 3, PSA 85.95, QED 0.45
Compound (SMILES): O=C(C[C@H]1CC[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN12)c1ccccc1
InChIKey: HEBIMHSFXQMUTK-CCECPURYSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 291.35, ALogP 0.19, HBA 5, HBD 3, PSA 81, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(CC[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1
InChIKey: QXPSLCODOUKVQZ-UURKPOQGSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 333.47, ALogP 1.85, HBA 4, HBD 3, PSA 63.93, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(CC[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1
InChIKey: QXPSLCODOUKVQZ-FVVUREQNSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 333.47, ALogP 1.85, HBA 4, HBD 3, PSA 63.93, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1
InChIKey: PKZGDTMZYSPKOW-ZPKKHLQPSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 347.46, ALogP 1.49, HBA 5, HBD 3, PSA 81, QED 0.72
Compound (SMILES): N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: JTTHKOPSMAVJFE-VIFPVBQESA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.22, ALogP 1.03, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: CYEDCBBFAKUDNG-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 370.42, ALogP 3.59, HBA 4, HBD 5, PSA 137.65, QED 0.27
Compound (SMILES): O=C(O)c1c(Cl)ccc(Cl)c1O
InChIKey: FKIKPQHMWFZFEB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 207.01, ALogP 2.4, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Cl)c(Cl)c32)N1
InChIKey: WMIYIBXBFBOKCT-UTCJRWHESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.13, ALogP 0.61, HBA 4, HBD 4, PSA 112.37, QED 0.53
Compound (SMILES): CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1
InChIKey: YJNCFXPJICILOK-HHHXNRCGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 574.74, ALogP 3.52, HBA 7, HBD 3, PSA 128.28, QED 0.18
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIKey: IMQLKJBTEOYOSI-GPIVLXJGSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Binding affinity to His6 tagged Clostridioides difficile Toxin B truncated cysteine protease domain (543 to 799 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC method
Measurement: Kd = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 660.03, ALogP -3.13, HBA 12, HBD 12, PSA 400.56, QED 0.09
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZLCJZILHGFQLM-PISLJJGOSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): CN(C)CCN(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIKey: YQUCBFIQSJVCOR-JOCHJYFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 475.63, ALogP 5.31, HBA 5, HBD 1, PSA 57.94, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIKey: SXNJFOWDRLKDSF-STROYTFGSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 618.83, ALogP 4.27, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): Nc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ONSQLDCEJIIUJS-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): I
InChIKey: XMBWDFGMSWQBCA-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydration assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 127.91, ALogP 0.62, HBA 0, HBD 0, PSA 0, QED 0.42
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(Cc3ncc[nH]3)CC2)cc1
InChIKey: JJVQUUYZGJWBPW-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 592.78, ALogP 6.83, HBA 5, HBD 1, PSA 78.53, QED 0.14
Compound (SMILES): Nc1nc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
InChIKey: IQLBECLICFDTTF-PVEDRDFWSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT assessed as inhibitor constant for enzyme-inhibitor complex formation using [5'-14C]IMP as substrate by scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 361.25, ALogP -2.32, HBA 8, HBD 8, PSA 206.81, QED 0.27
Compound (SMILES): O=S(=O)(O)Oc1c[nH]c2ccccc12
InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Binding affinity to BSA assessed as binding constant at 1H-2 resonance by (1)H relaxation dispersion NMR spectroscopy
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 213.21, ALogP 1.35, HBA 3, HBD 2, PSA 79.39, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C
InChIKey: BDIYLIYACVEIHS-QVWIHFFISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 905.11, ALogP 3.17, HBA 8, HBD 9, PSA 237.85, QED 0.06
Compound (SMILES): CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BPHPUYQFMNQIOC-NXRLNHOXSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 238.31, ALogP -1.07, HBA 6, HBD 4, PSA 90.15, QED 0.5
Compound (SMILES): C[C@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey: BDVFVCGFMNCYPV-NSHDSACASA-N
Target: cAMP-dependent protein kinase alpha-catalytic subunit (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95J97
Assay: Inhibitory constant against cAPK (PKA)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: UHBJSHHMZNYBAE-HQMCVCOQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.19, ALogP 3.11, HBA 5, HBD 4, PSA 111.02, QED 0.33
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: VJTAXXUIRYOXBT-KUBHLMPHSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT assessed as inhibitor constant for enzyme-inhibitor complex formation using [5'-14C]IMP as substrate by scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.24, ALogP -1.9, HBA 7, HBD 7, PSA 180.79, QED 0.31
Compound (SMILES): CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JUZWTKSKLZRPBL-QYVSTXNMSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 355.42, ALogP -0.09, HBA 10, HBD 4, PSA 139.54, QED 0.32
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1
InChIKey: PUMVONFFLKPPIM-CQSZACIVSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1807 nM (pChEMBL 5.739999771118164)
Descriptors: MW 311.39, ALogP 2.41, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): CC(=O)OCc1ccccc1
InChIKey: QUKGYYKBILRGFE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 150.18, ALogP 1.75, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-PXNSSMCTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-YLJYHZDGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): CSc1nc(Cl)c(C=O)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KJYFMIWARJDIAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 358.83, ALogP 2.06, HBA 7, HBD 2, PSA 115.04, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIKey: DCTSAUVMCCOZNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.73, ALogP 1.43, HBA 7, HBD 2, PSA 141.11, QED 0.49
Compound (SMILES): COc1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: OZWJHSDFZMDTAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.33, ALogP 0.65, HBA 8, HBD 2, PSA 150.34, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: NWXVSHBDWSMVNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.45, ALogP 2.26, HBA 8, HBD 3, PSA 153.14, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+](=O)[O-])cc1
InChIKey: OFSBPMITNGFAFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.31, ALogP -0.06, HBA 7, HBD 3, PSA 161.08, QED 0.51
Compound (SMILES): CSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: NPWLBLGDDVPXFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.86, ALogP 1.92, HBA 7, HBD 2, PSA 115.04, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIKey: GZMNOTZGPCNHSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.58, ALogP 3.49, HBA 8, HBD 2, PSA 134.23, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4)cn3)c2)cc(OC)c1OC
InChIKey: RQEFLPVRZJPIAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 487.52, ALogP 4.79, HBA 7, HBD 3, PSA 115.74, QED 0.33
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc(OC)c1OC
InChIKey: GYQLVKWGHKBDMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.54, ALogP 6.19, HBA 7, HBD 2, PSA 86.64, QED 0.26
Compound (SMILES): C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: MEFJFXHHHNDHEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.71, ALogP 3.7, HBA 4, HBD 1, PSA 48.72, QED 0.76
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-PXNSSMCTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1ccc(OC[C@@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-XJKSGUPXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR expressed in CHO cell membranes assessed as intrinsic Kd by liquid scintillation counting
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: ZIQFGPRCONAHFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 353.36, ALogP 0.7, HBA 8, HBD 2, PSA 150.34, QED 0.54
Compound (SMILES): CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C
InChIKey: QVJVMNUTCGTBCH-ZDUSSCGKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radioligand from human adrenergic beta2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.4, ALogP 2.66, HBA 6, HBD 2, PSA 80.93, QED 0.72
Compound (SMILES): O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: QQDWEVONJRXVDB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorimetric assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 350.4, ALogP 0.84, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): Clc1cn[nH]c1
InChIKey: BADSZRMNXWLUKO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 102.52, ALogP 1.06, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N2CCC[C@@H]2C(N)=O)c1)C(F)(F)F
InChIKey: AKJCJJOQRAGWOW-ZORMNXRFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 655.69, ALogP 5.64, HBA 7, HBD 3, PSA 122.71, QED 0.19
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(O)c(O)c1
InChIKey: TVOPERZEGKBKAY-RGVLZGJSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase p51/p66 after 10 to 20 mins in presence of [3H]-TTP by liquid scintillation counting method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 336.35, ALogP 3.02, HBA 5, HBD 3, PSA 91.15, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2
InChIKey: KCWGETCFOVJEPI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.61, ALogP 4.47, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1
InChIKey: QZJRNGXHRQJBJH-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Competition binding affinity to MDMX (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 462.34, ALogP 6.75, HBA 3, HBD 2, PSA 70.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: ZFRNBYWFOLDQKG-FDMHNHSTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.53, ALogP 1.54, HBA 6, HBD 7, PSA 185.29, QED 0.2
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2O)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: ACRHTKSQCOUKAC-LBGGBARHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 625.7, ALogP 2.88, HBA 9, HBD 3, PSA 154.94, QED 0.28
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2C(F)(F)F)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: NMADTNHSJGJGDP-ITHJLQSDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 690.77, ALogP 5.08, HBA 8, HBD 2, PSA 129.14, QED 0.21
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(=O)O
InChIKey: PHAOTASRLQMKBE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 534.83, ALogP 4.24, HBA 4, HBD 1, PSA 58.36, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DDDLGNOZDKDSEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.33, ALogP 5.54, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)C(=O)Cc1ccc(O)cc1
InChIKey: PJJNUMKZYDTVRG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human protein farnseyltransferase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 254.28, ALogP 2.32, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: AWNMAACWZSNOOV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human protein farnseyltransferase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 277.32, ALogP 3.09, HBA 2, HBD 1, PSA 49.93, QED 0.73
Compound (SMILES): COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC
InChIKey: ITOYZJGFTNTKKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 325.37, ALogP 2.82, HBA 7, HBD 1, PSA 88.08, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
InChIKey: GEZALMMCQYDFML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(-c1cc3nccnc3[nH]1)cn2C
InChIKey: MIJMZVTYIXYSDK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 278.31, ALogP 3.13, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2)nc1
InChIKey: LPUCBGGXXIUBAZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.37, ALogP 3.64, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-]
InChIKey: GKGJFUXSTSUKPB-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Binding affinity to human lymphocyte integrin alphaL beta2 (Cys125 to Gly311residues) expressed in Escherichia coli XL-1B cells by isothermal titration calorimetry
Measurement: Kd = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 478.57, ALogP 4.88, HBA 7, HBD 0, PSA 88.81, QED 0.35
Compound (SMILES): Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21
InChIKey: JSNFRYBHBVDHSG-NEPJUHHUSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of His-tagged human MTHFD1 ( 1 to 306 residues) expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before folitixorin and NADP+ addition measured after 15 mins by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 471.43, ALogP 0.05, HBA 9, HBD 6, PSA 211.31, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: AOMZDQMIOCTPQP-QHQMVRJISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 652.84, ALogP 4.22, HBA 7, HBD 4, PSA 118.28, QED 0.19
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccccc4F)cc3-2)C1
InChIKey: XZZOJFOFCDHYRX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 388.45, ALogP 2.91, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): O=C(NCCO)c1ccc(Cl)cc1
InChIKey: GBARCMIFTACERW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 199.64, ALogP 1.06, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)[O-]
InChIKey: SYELZBGXAIXKHU-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of OSC
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 229.41, ALogP 4.48, HBA 1, HBD 0, PSA 23.06, QED 0.29
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C
InChIKey: KPDQZGKJTJRBGU-UHFFFAOYSA-N
Target: Riboflavin-binding protein (SINGLE PROTEIN), Gallus gallus
UniProt: P02752
Assay: Binding affinity to chicken riboflavin binding protein assessed as dissociation constant at pH 7.4 in phosphate buffer by isothermal titration calorimetric assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 256.26, ALogP 0.74, HBA 5, HBD 1, PSA 80.64, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1
InChIKey: LQYPBKQMDVWUGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 515.45, ALogP 5.82, HBA 6, HBD 1, PSA 73.83, QED 0.39
Compound (SMILES): c1ccc2c(c1)Cc1c-2n[nH]c1-c1ccncc1
InChIKey: NHOACLCXCKJMAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 233.27, ALogP 3.04, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
InChIKey: RRWBDAPAGFVYPT-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 618.76, ALogP 4.37, HBA 9, HBD 3, PSA 148.77, QED 0.2
Compound (SMILES): c1ccc2c(-c3ccncc3)n[nH]c2c1
InChIKey: MSRXUUDVRNWSTN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)/C(=N\O)N[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO
InChIKey: INFXBQXKGPGIEV-PXPLVWFRSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase assessed as hydrolysis of G3F by Dixon plot analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.48, ALogP -6.88, HBA 16, HBD 11, PSA 272.84, QED 0.1
Compound (SMILES): C[C@@H](CC(=O)O)[C@@H](N)C(=O)O
InChIKey: FHJNAFIJPFGZRI-WVZVXSGGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CCCCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: YJYNJYPKPDAGPU-QMMMGPOBSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 expressed using SMTC as substrate assessed as inhibition constant measured after 5 mins
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 215.3, ALogP 0.94, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): O=C(O)CCCC[C@H]1CCSS1
InChIKey: AGBQKNBQESQNJD-ZETCQYMHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIKey: ACRSSIRQZLKXJN-NYFMKLKXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 663.04, ALogP 5.99, HBA 7, HBD 2, PSA 93.15, QED 0.22
Compound (SMILES): CNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: IKASAFLVQIJQOK-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 329.38, ALogP 2, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): CNS(=O)(=O)Cc1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: GEWPSTLKJDIUHW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 401.47, ALogP 2.11, HBA 7, HBD 3, PSA 112.55, QED 0.57
Compound (SMILES): O=C1Nc2ccc(-c3cnco3)cc2/C1=C/Nc1ccc2c(c1)CS(=O)(=O)C2
InChIKey: FTQYGMLRLRXBPT-IDUWFGFVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.42, ALogP 3.18, HBA 6, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: BOMPRXSVSIPRDT-PTNGSMBKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.47, ALogP 3.35, HBA 6, HBD 3, PSA 100.19, QED 0.57
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: DMCRNUMVSATRTP-LCYFTJDESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.4, ALogP 1.26, HBA 5, HBD 5, PSA 137.17, QED 0.32
Compound (SMILES): Oc1ccc(-c2ccn[nH]2)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: DZNFGQDAMCNMLC-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.43, ALogP 3.17, HBA 6, HBD 4, PSA 98.75, QED 0.44
Compound (SMILES): c1cc(-c2ccnc3ccc(-c4cnc5[nH]ncc5c4)cc23)ccn1
InChIKey: PYHJWHYHRSDRDJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation in human OVCAR-8 cells assessed as reduction in pAKT level incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 323.36, ALogP 4.24, HBA 4, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CN3CC(F)(F)C[C@H]3C(=O)O)CC[C@H]2CN1
InChIKey: OXQXJYQSWZFDBB-WJTVCTBASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Displacement of [3H]-kainate from human recombinant GluK2 receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.37, ALogP 1.26, HBA 4, HBD 3, PSA 89.87, QED 0.71
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: RMWVENXKUQXLPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.44, ALogP 4.12, HBA 4, HBD 1, PSA 74.68, QED 0.34
Compound (SMILES): CC(=O)Oc1c(C)cccc1C(=O)O
InChIKey: XRBMKGUDDJPAMH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 194.19, ALogP 1.62, HBA 3, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1
InChIKey: GOBIXGZJSMAOFV-QRWLVFNGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.5, ALogP 3.29, HBA 6, HBD 1, PSA 89.18, QED 0.6
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O
InChIKey: QLPPCUVJNCMYFD-SANHVUMCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q86GS5
Assay: Inhibition of Plasmodium falciparum N-terminal thrombin cleavable His6-tagged ADA expressed in Escherichia coli BL21 assessed as reduction in formation of inosine using adenosine as substrate
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 314.37, ALogP -0.84, HBA 9, HBD 4, PSA 112.13, QED 0.58
Compound (SMILES): O=S(=O)(O)CCN1CCOCC1
InChIKey: SXGZJKUKBWWHRA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 195.24, ALogP -0.79, HBA 4, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: OHWCAVRRXKJCRB-CXNFULCWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 to 22 hrs by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 178.18, ALogP -1.54, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O
InChIKey: BLXSEOJIXHWXQJ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human GLO1
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.3, ALogP 3, HBA 6, HBD 3, PSA 96.22, QED 0.6
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: DKVRNHPCAOHRSI-KQYNXXCUSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of m7GDP fluorescent probe binding to recombinant eIF4E (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 538.22, ALogP -2.91, HBA 13, HBD 8, PSA 290.09, QED 0.12
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: WMKJRKYLDWLLPS-XNIJJKJLSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Binding affinity to eIF4E (unknown origin) by fluorescence titration assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.36, ALogP -1.63, HBA 9, HBD 6, PSA 197.03, QED 0.19
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YTBYOWZWBDYLQF-BYHVZLFPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 577.53, ALogP 4.33, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: NBGXNYZRJDHHHU-OAQYLSRUSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 469.56, ALogP 1.66, HBA 6, HBD 2, PSA 112.47, QED 0.52
Compound (SMILES): CNc1nc(C)c2cc(-c3cccc(CO)c3)c(=O)n(C3CCCC3)c2n1
InChIKey: LASGWNJRSNLLFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3K alpha expressed in insect cells coexpressing p85 subunit assessed as PI(3,4,5)P3 formation using PI(4,5)P2 as substrate by measuring displacement of TAMRA-labeled PI(3,4,5)P3 from Grip1 PH domain after 35 mins by ligand displacement fluorescence polarization assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 364.45, ALogP 3.42, HBA 6, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
InChIKey: XDLYKKIQACFMJG-WKILWMFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 425.49, ALogP 2.25, HBA 9, HBD 2, PSA 125.38, QED 0.62