lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@H]1CC2
InChIKey: BGOQGUHWXBGXJW-WMLDXEAASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): NC(=O)NCc1ccc(Cl)cc1
InChIKey: KJZQYKWORLVIIF-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 184.63, ALogP 1.51, HBA 1, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): O=C(c1cc(F)c2[nH]ccc2c1)C1(Cc2ccccc2)CCNC1
InChIKey: ZOOYCXCRVKSAIY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.38, ALogP 3.71, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): NC(=O)c1nc(-c2cccc(-c3ccccc3C(F)(F)F)c2)c[nH]1
InChIKey: FNXJLFFFNIDKMC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 331.3, ALogP 3.86, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): COc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: BTKBSAYJTCJZMD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 355.46, ALogP 4.19, HBA 4, HBD 0, PSA 56.26, QED 0.7
Compound (SMILES): NC(=O)c1csc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1
InChIKey: MNJFIVNZRQTGJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 364.35, ALogP 4.47, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): S=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: JLPIWKNGEVSKFT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.34, ALogP 3.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): COC(=O)Cc1ccc(OCc2cc(-c3cccc(OC)c3)c3ncccc3c2)cc1
InChIKey: DOKUUHZWXPIFPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 413.47, ALogP 5.2, HBA 5, HBD 0, PSA 57.65, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(COc3ccccc3Cl)cc3cccnc23)c1
InChIKey: VMARDPGLTIIYGC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.86, ALogP 6.14, HBA 3, HBD 0, PSA 31.35, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(COc3cccc(Cl)c3)cc3cccnc23)c1
InChIKey: PHGIHHZUCQVJBM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.86, ALogP 6.14, HBA 3, HBD 0, PSA 31.35, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(COc3ccc(C(F)(F)F)cc3)cc3cccnc23)c1
InChIKey: RBRVHCMJYHPWCS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1
InChIKey: MKNJREMNOZKXPS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.47, ALogP 5.95, HBA 4, HBD 0, PSA 55.14, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1
InChIKey: CYVVJSKZRBZHAV-UNZYHPAISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.34, ALogP 3.7, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1
InChIKey: LYDLODGAUHPYGN-OTYYAQKOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.34, ALogP 3.7, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1
InChIKey: FQWLMRXWKZGLFI-YVYUXZJTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate after 15 mins by resorufin dye-based spectrometric analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: CTKNMSVWMRRCPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1
InChIKey: XIPYFDKZPWWWGS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey: RHWKPHLQXYSBKR-BMIGLBTASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length HIV1 reverse transcriptase using RNA-DNA duplex HTS-1 substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.38, ALogP 1.35, HBA 6, HBD 2, PSA 100.87, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QKFCYPKTTJCUSZ-YADHBBJMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 556.69, ALogP 0.33, HBA 6, HBD 7, PSA 207.35, QED 0.1
Compound (SMILES): CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: SBOZGYUGKHFCFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: GHVMTHKJUAOZJP-CGTJXYLNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 3 hrs by fluorometric assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.51, ALogP 2.14, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: GPXBXXGIAQBQNI-UHFFFAOYSA-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 489.93, ALogP 5.54, HBA 4, HBD 2, PSA 91.92, QED 0.33
Compound (SMILES): CC(=O)/N=c1/[nH]c(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1
InChIKey: JFVNFXCESCXMBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.89, ALogP 1.42, HBA 5, HBD 3, PSA 111.62, QED 0.72
Compound (SMILES): CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
InChIKey: PDMUULPVBYQBBK-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.35, ALogP 2.1, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: ITTRLTNMFYIYPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 494.98, ALogP 4.55, HBA 8, HBD 2, PSA 91.85, QED 0.44
Compound (SMILES): Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: BFRVAZYYGGLHQS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.29, ALogP 1.63, HBA 8, HBD 0, PSA 74.29, QED 0.64
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1
InChIKey: ACDFWSNAQWFRRF-VWLOTQADSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Displacement of NUP153 peptide from HIV1 capsid protein by surface plasmon resonance-based competition assay
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.53, ALogP 4.41, HBA 2, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIKey: VJYIFXVZLXQVHO-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Lolium rigidum
UniProt: A7XBP7
Assay: Inhibition of acetolactate synthase Ser-197/Ser-197 mutant in Lolium rigidum accession A21 leaves extracts by acetolactate production assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.78, ALogP 1.35, HBA 7, HBD 2, PSA 123.17, QED 0.85
Compound (SMILES): O=C(O)c1ccc2cc[nH]c2c1
InChIKey: GHTDODSYDCPOCW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FOSWRYKPHVPIDJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 445.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): C=CC[C@H](N)C(=O)O
InChIKey: WNNNWFKQCKFSDK-BYPYZUCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 115.13, ALogP -0.03, HBA 2, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(O)O[C@H]2[C@H]1O
InChIKey: PDXMFTWFFKBFIN-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 658.42, ALogP -1.63, HBA 20, HBD 6, PSA 309.68, QED 0.13
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: MEAQCLPMSVEOQF-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 392.38, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIKey: YZDJQTHVDDOVHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 413.83, ALogP 3.88, HBA 4, HBD 2, PSA 91.92, QED 0.6
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: GDTQLZHHDRRBEB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.49, ALogP 3.12, HBA 6, HBD 3, PSA 100.42, QED 0.56
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: KKKRKRMVJRHDMG-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CSNK1epsilon
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 388.37, ALogP 2.99, HBA 7, HBD 1, PSA 78.27, QED 0.74
Compound (SMILES): O=c1cc(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)n[nH]c2[nH]1
InChIKey: YEINPIKXEQEWSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.22, ALogP 3.96, HBA 2, HBD 2, PSA 61.54, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: MUOKSQABCJCOPU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 by radiometric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: ZGJLAVYYTJNBMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 398.9, ALogP 3.19, HBA 7, HBD 3, PSA 94.65, QED 0.61
Compound (SMILES): CN1Cc2ccccc2NC1=O
InChIKey: GINUUQLRYXHAPB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21(DE3)-R3 using 0.5% DMSO by SPR assay
Measurement: Kd = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 162.19, ALogP 1.66, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CN(C)CCCCSC(=N)N
InChIKey: UFYJLJINUGVUHO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 175.3, ALogP 0.95, HBA 3, HBD 2, PSA 53.11, QED 0.37
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: GTYWKHXMYZVFSU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.19, ALogP 1.47, HBA 3, HBD 3, PSA 103.28, QED 0.74
Compound (SMILES): COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: FJNFXXGWYVMQNA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.43, ALogP 2.3, HBA 7, HBD 2, PSA 105.51, QED 0.81
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1
InChIKey: LRTPFJLYXDIXQR-APWZRJJASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 358.46, ALogP 1.78, HBA 5, HBD 3, PSA 72.2, QED 0.6
Compound (SMILES): Nc1cccc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)n1
InChIKey: LRTPFJLYXDIXQR-QFBILLFUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 358.46, ALogP 1.78, HBA 5, HBD 3, PSA 72.2, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: RLZYVXBJYQEXBP-RPBOFIJWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00762
Assay: Enzyme Assay: Inhibition constant of the compound against Trypsin
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 567.67, ALogP 0.77, HBA 7, HBD 6, PSA 183.7, QED 0.12
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: IGWHDMPTQKSDTL-JXOAFFINSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against isolated Pneumocystis carinii DHFR (Dihydrofolate reductase)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.21, ALogP -2.43, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RAJWOBJTTGJROA-WZNAKSSCSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 288.43, ALogP 4.17, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: XMBSZPZJLPTFMV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.44, ALogP 3.62, HBA 7, HBD 2, PSA 92.15, QED 0.56
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: JIFCFQDXHMUPGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 579.7, ALogP 5.52, HBA 7, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c1C
InChIKey: VOASEWXFCTZRDF-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity at TRAP1 incubated for 16 hrs by fluorescence polarization competition assay
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 413.91, ALogP 3.25, HBA 7, HBD 2, PSA 99.08, QED 0.5
Compound (SMILES): CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
InChIKey: HUXYBQXJVXOMKX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 2.31, HBA 4, HBD 2, PSA 81.33, QED 0.86
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: CXQHYVUVSFXTMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 632.66, ALogP 5.77, HBA 8, HBD 2, PSA 111.25, QED 0.15
Compound (SMILES): O=C(O)c1ccc(O)c2ncccc12
InChIKey: JGRPKOGHYBAVMW-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): CCC[C@H](C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: XRPUJSGGRFQZPJ-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Antiviral activity against HIV1 assessed as inhibition of integrase
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.85, ALogP 5.83, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1
InChIKey: HNXBUVYVPBCESY-WJNSRDFLSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2-BIR3 domain (unknown origin)
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 506.65, ALogP 2.99, HBA 6, HBD 3, PSA 116.32, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: NDQDTBCXPOIQGT-UHNJQBFTSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: O02776
Assay: The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.34, ALogP -3.03, HBA 16, HBD 8, PSA 274.09, QED 0.15
Compound (SMILES): COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC
InChIKey: CJLMANFTWLNAKC-UHFFFAOYSA-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 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 2, PSA 86.83, QED 0.73
Compound (SMILES): CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIKey: MWYBBCLGEHZSCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 269.31, ALogP 2.36, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: HFHDHCJBZVLPGP-RWMJIURBSA-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 972.85, ALogP -13.05, HBA 30, HBD 18, PSA 474.9, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: GOZKRKUVKAXOEP-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human P2Y1
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.2, ALogP -0.72, HBA 10, HBD 5, PSA 212.37, QED 0.37
Compound (SMILES): C[C@@H](N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-SSDOTTSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activation of mouse TAAR1 expressed in human HEK293 cells assessed as accumulation of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: EC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): c1cncc(C2=NCCCC2)c1
InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat alpha4beta2 nAChR
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 160.22, ALogP 2.05, HBA 2, HBD 0, PSA 25.25, QED 0.62
Compound (SMILES): N[C@H](CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UWTATZPHSA-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 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC(Cl)=NO1
InChIKey: QAWIHIJWNYOLBE-OKKQSCSOSA-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of E2-activated human PDHK2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: Ubiquitin-like modifier-activating enzyme 6 (SINGLE PROTEIN), Homo sapiens
UniProt: A0AVT1
Assay: Inhibition of UBA6 (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: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.18, ALogP 3.06, HBA 7, HBD 1, PSA 142.04, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
InChIKey: CMWRPDHVGMHLSZ-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Affinity Phenotypic Cellular interaction (Cell-based TNFa assay (MesoScale Discovery; inhibition of LPS stimulated TNFa production in human U937 cells)) EUB0000056c MAPKAPK2
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.47, ALogP 4.36, HBA 5, HBD 2, PSA 66.91, QED 0.52
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 N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
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: 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 = 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 BB170 by luminescence induction assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 335.48, ALogP 1.87, HBA 6, HBD 3, PSA 91.06, QED 0.67
Compound (SMILES): CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: QFGDRGRJMYSRIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 1382 nM (pChEMBL 5.860000133514404)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.48, ALogP 3.15, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): Br
InChIKey: CPELXLSAUQHCOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherichia coli TOP 10
Measurement: Ki = 45000000 nM (pChEMBL 1.350000023841858)
Descriptors: MW 80.91, ALogP 0.58, HBA 0, HBD 0, PSA 0, QED 0.4
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: Ki = 30 nM (pChEMBL 7.519999980926514)
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 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Inhibition of human CPT2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.62, ALogP 3.2, HBA 3, HBD 2, PSA 81.26, QED 0.27
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CCC(C(=O)O)CC3)n2)cc(OC)c1OC
InChIKey: FFHSQDAETWTILU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 after 75 mins at room temperature by caliper method
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
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: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of PHA uptake (PHA: 5uM) in hOAT1-expressing S2 cells
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 193.2, ALogP 0.89, HBA 2, HBD 2, PSA 66.4, QED 0.75
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 R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 690.42, ALogP -3.05, HBA 20, HBD 8, PSA 349.62, QED 0.1
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
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): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: QOECJCJVIMVJGX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.74, ALogP 5.84, HBA 7, HBD 1, PSA 62.75, QED 0.4
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: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Dissociation constant against mammalian liver alcohol dehydrogenase (ADH)
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 663.43, ALogP -2.37, HBA 18, HBD 8, PSA 327.27, QED 0.1
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 by fluorimetric assay
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
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: 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 = 89125.1 nM (pChEMBL 4.050000190734863)
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 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): C#Cc1cccc(S(N)(=O)=O)c1
InChIKey: WGEWFHNQCHZZMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
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: 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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.98, ALogP 1.87, HBA 3, HBD 3, PSA 83.55, QED 0.79
Compound (SMILES): NC(=O)CC[C@@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-GSVOUGTGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
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: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Binding affinity to AMPA receptor in rat synaptosomes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 = 7797 nM (pChEMBL 5.110000133514404)
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 recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
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: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
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 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
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: Inhibition of recombinant human GLP (951 to 1235) using Histone H3 peptide (1 to 15) as substrate preincubated on ice for 10 mins followed by 5 mins incubation at 30 degC measured 5 mins post substrate addition by mass spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of tetra-acetylated H4 peptide from human Brd2 bromodomain BD12 after 1 hr by FRET analysis
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
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 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 = 316.23 nM (pChEMBL 6.5)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
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 = 76 nM (pChEMBL 7.119999885559082)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
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 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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
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 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: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 315.3 nM (pChEMBL 6.5)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4