lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(NC2=NN=C(c3cc(F)ccc3F)CS2)cc1
InChIKey: FWMMJXAXTDSXGW-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 321.33, ALogP 4.02, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc(OC)c1OC
InChIKey: CKUJFQLUWJKQHQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.5, ALogP 3.98, HBA 8, HBD 2, PSA 107.72, QED 0.4
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c2C)cc1
InChIKey: KWPXITIHJMLUTL-NDENLUEZSA-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 424.55, ALogP 5.1, HBA 6, HBD 0, PSA 47.61, QED 0.42
Compound (SMILES): COc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1
InChIKey: OQQYZZLECDKEQZ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 347.38, ALogP 3.93, HBA 7, HBD 2, PSA 99.09, QED 0.58
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c1
InChIKey: IHVOBIFSUVQDNT-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.54, ALogP 5.58, HBA 7, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1
InChIKey: JNBWDMDSUVQYLP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.34, ALogP 2.95, HBA 6, HBD 1, PSA 49.17, QED 0.74
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12
InChIKey: PVRGDLAYHXRZFR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.36, ALogP 2.28, HBA 5, HBD 1, PSA 62.91, QED 0.88
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-JGYCFGIMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CCC1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C#N)C1
InChIKey: KQWSFSCGHQOOKF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.46, ALogP 3.74, HBA 4, HBD 2, PSA 90.19, QED 0.8
Compound (SMILES): O=C/C(=C\Nc1ccccn1)c1nc2cc(Cl)ccc2o1
InChIKey: OEVJPMIWESOQHV-CSKARUKUSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 67725 nM (pChEMBL 4.170000076293945)
Descriptors: MW 299.72, ALogP 3.53, HBA 5, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: CJAPLQBDTGDEPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.94, ALogP 2.98, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC(=O)NNc1nc(-c2ccc(NC(C)=O)cc2)cs1
InChIKey: HCQCCVCGQXHEPA-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 290.35, ALogP 2.23, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): Cc1ccc(C)c(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)c1
InChIKey: BBRHEBPELPAWKD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.35, ALogP 2.7, HBA 6, HBD 1, PSA 110.89, QED 0.33
Compound (SMILES): CC(=O)Oc1cc2c(cc1Cl)C1(CC(c3ccccc3Cl)O2)CC(C)(C)N=C(S)N1
InChIKey: HSOCGWRKFWFHGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.4, ALogP 5.7, HBA 5, HBD 2, PSA 59.92, QED 0.34
Compound (SMILES): Cc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1N1CCCC1
InChIKey: PCFIAEPLZXEPFK-RAXLEYEMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.42, ALogP 2.28, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc3sc(C#N)c(N)n3c(=O)c2C#N)cc1
InChIKey: PVDODKMMGSAHCI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 307.34, ALogP 2.06, HBA 7, HBD 1, PSA 107.97, QED 0.74
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)OCC)CC3)ccc12
InChIKey: DMIMJLSBGBBFPJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.5, ALogP 1.63, HBA 8, HBD 0, PSA 107.38, QED 0.58
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C)c2ccccc12
InChIKey: LDXSNVKQYCIAAK-LDADJPATSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 57080 nM (pChEMBL 4.239999771118164)
Descriptors: MW 315.38, ALogP 3.98, HBA 3, HBD 0, PSA 37.6, QED 0.66
Compound (SMILES): N#C/C(=C(/O)c1ccco1)c1nc2ccccc2[nH]1
InChIKey: CJUOVOSFUZHXRW-LCYFTJDESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.25, ALogP 3.11, HBA 4, HBD 2, PSA 85.84, QED 0.54
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4cc(OC)c(OC)c(OC)c4)cc3N)cc2c1C
InChIKey: YPIRBKINHZUVCZ-UHFFFAOYSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 515.54, ALogP 3.63, HBA 11, HBD 1, PSA 145.11, QED 0.35
Compound (SMILES): Cc1ccc(N(NC(=O)C(O)(c2ccccc2)c2ccccc2)C(=O)CCl)cc1
InChIKey: UUKQACYZIYDMIY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.89, ALogP 3.53, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(OC)c2)c1C
InChIKey: JXVDZIZVOJRPHW-WOJGMQOQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.46, ALogP 3.61, HBA 6, HBD 1, PSA 93.35, QED 0.42
Compound (SMILES): NC(=O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: XTVNYVWMSJMVGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.29, ALogP 2.32, HBA 4, HBD 1, PSA 82.53, QED 0.8
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: VUQKOJNPWJBCBA-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 > 59641 nM (pChEMBL 4.223999977111816)
Descriptors: MW 433.48, ALogP 4.53, HBA 5, HBD 0, PSA 56.47, QED 0.4
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccccc2-c2ccccc2)o1
InChIKey: CQLQTMCWHVZRCO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.34, ALogP 4.21, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1
InChIKey: SKGADZYZDPINCO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.56, ALogP 3.41, HBA 8, HBD 1, PSA 99.16, QED 0.41
Compound (SMILES): c1ccc(Cc2nnc(Sc3ccccc3)c3ccccc23)cc1
InChIKey: PFCZWSUYQWSCDQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.44, ALogP 5.37, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C)c2)n1
InChIKey: CSZFJKLNCKEZQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.37, ALogP 2.02, HBA 6, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): Cc1ccc2cc(/C=C(\C#N)C(N)=O)c(N3CCCCC3)nc2c1
InChIKey: AAISUDVSXFOHOW-LFIBNONCSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  18400 nM (pChEMBL 4.735000133514404)
Descriptors: MW 320.4, ALogP 2.93, HBA 4, HBD 1, PSA 83.01, QED 0.7
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: VXQXZJOVTNWPRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.49, ALogP 3.93, HBA 7, HBD 1, PSA 89.47, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1ccc(OC(=O)OC)c(OC(=O)OC)c1
InChIKey: QEWUDAKCWIEESB-FNORWQNLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.26, ALogP 2.16, HBA 8, HBD 0, PSA 97.36, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2nnc(SCc3ccc(C(=O)OC)o3)nc21
InChIKey: DTHZZOGDKUZVBT-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.42, ALogP 3.67, HBA 8, HBD 0, PSA 83.04, QED 0.39
Compound (SMILES): CCCCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIKey: RVAPNDUMNSVSIW-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 375.45, ALogP 4.34, HBA 7, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1
InChIKey: MGZWLXSSVYYBCV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.49, ALogP 5.17, HBA 4, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O
InChIKey: NSTLWHSMPLBQQH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.36, ALogP 2.45, HBA 6, HBD 1, PSA 118.05, QED 0.67
Compound (SMILES): Cc1cc(N)c(NC2=CC(=O)CC(C)(C)C2)cc1C
InChIKey: YMFIYBFATICNAE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 258.36, ALogP 3.57, HBA 3, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1cccc2ccccc12
InChIKey: WATNGZSJWREJMC-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.42, ALogP 1.53, HBA 7, HBD 1, PSA 90.33, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1
InChIKey: HHHKLXMFVXBOOO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 > 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 262.33, ALogP 3.18, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COc1ccc(N2CCN(c3oc(COc4ccccc4Cl)nc3C#N)CC2)cc1
InChIKey: UXCJRWKSACWOHQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.89, ALogP 4.11, HBA 7, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): Nc1c(-c2ccsc2)cnn1-c1nc(-c2ccccc2)c(CC(=O)O)s1
InChIKey: FEPOQBJSQBMFJH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.47, ALogP 3.93, HBA 7, HBD 2, PSA 94.03, QED 0.55
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(CC(C)C)c(=N)c32)cc1
InChIKey: RFDXFKMFQJSIIQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.51, ALogP 4.19, HBA 6, HBD 1, PSA 77.2, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1
InChIKey: AKSLAHQXECQZQB-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP 4.3, HBA 4, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): CCCCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIKey: HZWFQMGQVMSGMQ-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.49, ALogP 5.03, HBA 4, HBD 0, PSA 32.67, QED 0.56
Compound (SMILES): O=C(NCc1ccco1)c1c2c(nc3ccccc13)CCC2
InChIKey: MWKFPUUBWYOUJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: XWAUCQGRYNYIOT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.55, ALogP 5.31, HBA 5, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): Oc1nc(CN2CC=C(c3ccccc3)CC2)nc2scc(-c3cccs3)c12
InChIKey: NNRSSACEKGSSAW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.55, ALogP 5.41, HBA 6, HBD 1, PSA 49.25, QED 0.49
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIKey: JULQJLWVTJZKEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 2.78, HBA 5, HBD 0, PSA 59.61, QED 0.53
Compound (SMILES): C=CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: YIZNDVUOJFWDDS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.28, ALogP 2.92, HBA 6, HBD 0, PSA 82.06, QED 0.36
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)c1
InChIKey: LEQDWXWPYOORPT-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 418.48, ALogP 3.95, HBA 7, HBD 1, PSA 104.01, QED 0.47
Compound (SMILES): CCCCOc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: JWHUPMGSVKBJGC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.46, ALogP 2.83, HBA 7, HBD 2, PSA 138.81, QED 0.53
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1
InChIKey: YJLTYJFGTFYTDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.52, ALogP 3.06, HBA 8, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): O=C1OCC(CO)(CO)N=C1NNc1cc(Cl)ccc1Cl
InChIKey: BSDLSFJBRDRQIQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.16, ALogP 0.59, HBA 7, HBD 4, PSA 103.18, QED 0.47
Compound (SMILES): COc1ccc2nc(O)c(CNC3CCCCC3)cc2c1
InChIKey: UJKQAKZJBLUKSS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.38, ALogP 3.37, HBA 4, HBD 2, PSA 54.38, QED 0.9
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: PBOVAJABGWDCAP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.44, ALogP 4.53, HBA 8, HBD 1, PSA 115.24, QED 0.42
Compound (SMILES): CC1CCCCC1NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O
InChIKey: QACLMRDCNPWGNR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.56, ALogP 2.63, HBA 5, HBD 1, PSA 88.48, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2nc1O)OCCO3)CC1CCCO1
InChIKey: WOQBEMQFEMPSLJ-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 490.97, ALogP 3.73, HBA 7, HBD 1, PSA 98.19, QED 0.56
Compound (SMILES): N#Cc1c(-c2cccc(Br)c2)cc(-c2ccco2)nc1O
InChIKey: RFLXOGDEYMPGQY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.16, ALogP 4.35, HBA 4, HBD 1, PSA 70.05, QED 0.75
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O
InChIKey: MFZMNRDZDHTFGX-VMPITWQZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2632.41 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.1, ALogP 4.89, HBA 3, HBD 1, PSA 49.66, QED 0.58
Compound (SMILES): Cn1c(N2CCOCC2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: UWNUYLHAEMNENL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.41, ALogP 3.59, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): COc1ccc2nc(SCc3ccccc3C)nc(C)c2c1
InChIKey: SAHKCOGMTLERGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.42, ALogP 4.55, HBA 4, HBD 0, PSA 35.01, QED 0.52
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIKey: NQGUIBHLRHOHPP-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.52, ALogP 5.38, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): COc1ccc(NC(S)=NN=C(S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: MUDUZCVVCWNZMP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.45, ALogP 4.72, HBA 3, HBD 4, PSA 58.01, QED 0.26
Compound (SMILES): COc1ccc(-c2cc3nc4c(c(O)n3n2)CCC4)cc1
InChIKey: UXPANMKUGCVFGG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.31, ALogP 2.6, HBA 5, HBD 1, PSA 59.65, QED 0.78
Compound (SMILES): O=C(c1ccc2nc3ccccc3c(=O)n2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MIJVEARSGVXVPI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.48, ALogP 2.53, HBA 7, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: IAAPSLPYPMWVLQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.45, ALogP 0.85, HBA 7, HBD 2, PSA 131.11, QED 0.65
Compound (SMILES): CCc1sc(C(=O)Nc2cccc(C(C)=O)c2)cc1C
InChIKey: VUGMHNPFDDMFGJ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.38, ALogP 4.07, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCOCCCN=C(S)NCCCNc1nc2c(C)cc(C)cc2cc1C#N
InChIKey: SRBAQYXBBDBCCG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.56, ALogP 3.83, HBA 5, HBD 3, PSA 82.33, QED 0.24
Compound (SMILES): O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIKey: HEANSDKCGYGBSW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 3.59, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): Cc1ccccc1N1C(=O)CC(Sc2nnc(-c3ccccc3)o2)C1=O
InChIKey: OMRMVTBAHXDHNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.41, ALogP 3.47, HBA 6, HBD 0, PSA 76.3, QED 0.66
Compound (SMILES): COc1ccnc(N2CCN(c3ccccc3)CC2)c1C#N
InChIKey: CVDPZJYJZIAFSJ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.36, ALogP 2.29, HBA 5, HBD 0, PSA 52.39, QED 0.87
Compound (SMILES): CCN1CCc2nc(NC(=O)CC(c3ccccc3)c3ccccc3)sc2C1
InChIKey: VUVNBAXJXHPVCH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.54, ALogP 4.68, HBA 4, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): Cc1ccccc1-c1c(C)oc2cc(O)ccc2c1=O
InChIKey: ZGYGAINWBYACRH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(COc2ccccc2)n1
InChIKey: HHLFSADVXXGGKO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.41, ALogP 4.78, HBA 6, HBD 0, PSA 70.27, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3)CC2)c1
InChIKey: ZABSOVBZDSYFEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.41, ALogP 3.09, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): O=C(NN=C1CCCC1)c1[nH]nc2c1CCCC2
InChIKey: LYWBRJBDEPWFAP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.31, ALogP 1.95, HBA 3, HBD 2, PSA 70.14, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Br)cc1)c1ccc(O)cc1O
InChIKey: GVDMPWQNNRNDOG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.14, ALogP 3.29, HBA 3, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): COc1ccccc1N1C(C)=CC(=C(C#N)c2nc3ccccc3s2)C=C1C
InChIKey: OLJLWINKWKEFDG-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.49, ALogP 5.91, HBA 5, HBD 0, PSA 49.15, QED 0.53
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OC)c(OC)c3OC)C12C#N
InChIKey: JQPWBOSVYPFINP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.57, ALogP 3.36, HBA 9, HBD 1, PSA 113.65, QED 0.62
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1
InChIKey: AIXCLGQVXMIORW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 552.61, ALogP 5.3, HBA 8, HBD 3, PSA 122.55, QED 0.24
Compound (SMILES): Cc1c(N=C2C=CC(=O)C=C2)c(=O)n(-c2ccccc2)n1C
InChIKey: OBIVSSBPXGHUBC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.33, ALogP 2.25, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CCC1
InChIKey: SJEWFQUOZVMLPB-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.37, ALogP 4.4, HBA 5, HBD 1, PSA 68.27, QED 0.77
Compound (SMILES): Cc1ccnc(NC(=O)/C=C/c2ccccc2Cl)c1
InChIKey: XBOOJPHCCDFOQZ-VOTSOKGWSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.74, ALogP 3.7, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1cc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: GFMCQBPQKHGFRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.46, ALogP 3.63, HBA 5, HBD 2, PSA 87.51, QED 0.48
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1
InChIKey: JWZRLHFDDPZSSU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.91, ALogP 3.78, HBA 6, HBD 0, PSA 76.15, QED 0.42
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3ccccc3C)cc2c1
InChIKey: JPDUGGADVYIFGI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)OC2c2ccc(Cl)cc2)cc1
InChIKey: UPRUOKFAVULMIL-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  9382 nM (pChEMBL 5.0279998779296875)
Descriptors: MW 328.75, ALogP 3.94, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21
InChIKey: DWLZWPXFRMKZOE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.31, ALogP 3.01, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCn1c(S)nnc1CSc1nc2ccccc2s1
InChIKey: PLNMBESTBNRYQM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 308.46, ALogP 3.49, HBA 7, HBD 1, PSA 43.6, QED 0.59