lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2)n1
InChIKey: IULPPQSYKKVLLU-FSJBWODESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.84, ALogP 3.83, HBA 4, HBD 2, PSA 75.07, QED 0.41
Compound (SMILES): CSc1nncc(/C(C)=N\Nc2cccc(C)c2)n1
InChIKey: OTFOIVZCPFCYPQ-YBEGLDIGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.37, ALogP 2.74, HBA 6, HBD 1, PSA 63.06, QED 0.53
Compound (SMILES): CCCCN(CC)CC/N=c1/c(N2CCN(C(=O)OCC)CC2)c(O)c1=O
InChIKey: VFCFYLLZBNXFNE-HKWRFOASSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 380.49, ALogP 0.93, HBA 7, HBD 1, PSA 85.68, QED 0.69
Compound (SMILES): Cn1c(C(C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21
InChIKey: ALZRXBMWITZQOA-GFMRDNFCSA-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 420.52, ALogP 4.12, HBA 6, HBD 0, PSA 88.11, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1cccc(F)c1
InChIKey: QMSQGTWIDROFKH-RQZCQDPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.7, ALogP 3.24, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCC(=O)OC[C@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1
InChIKey: SMPLMVXDHOOJOJ-SVRZILQMSA-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 719.83, ALogP 8.01, HBA 10, HBD 0, PSA 103.27, QED 0.05
Compound (SMILES): Cc1ccc(N/N=C2/CCCNC2=O)cc1
InChIKey: BWCYYCWSCABXGH-PTNGSMBKSA-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 = 2662 nM (pChEMBL 5.579999923706055)
Descriptors: MW 217.27, ALogP 1.67, HBA 3, HBD 2, PSA 53.49, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2nc3ccccc3n2C)cc1
InChIKey: GMZKZKKUGRZMQA-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.34, ALogP 2.65, HBA 4, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): C/C(=N/NC(=O)CSc1nc2ccccc2n1C)c1ccc(O)cc1
InChIKey: YIBFOOPJEIIJTB-NDENLUEZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.44, ALogP 2.91, HBA 6, HBD 2, PSA 79.51, QED 0.42
Compound (SMILES): O=C1N=C(N/N=C/c2ccccc2)SC1(c1ccccc1)c1ccccc1
InChIKey: GQZWIZWRCBWZIN-XQNSMLJCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.47, ALogP 4.18, HBA 4, HBD 1, PSA 53.82, QED 0.55
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1ccncc1
InChIKey: XMQVXKTXHKEBAB-AWQFTUOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.31, ALogP 1.78, HBA 8, HBD 0, PSA 91.49, QED 0.4
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccccn1
InChIKey: LADQJXUMXMWBIA-KPKJPENVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 201.23, ALogP 1.17, HBA 5, HBD 0, PSA 55.96, QED 0.69
Compound (SMILES): COc1ccc(OC)c(/N=C/C2=C(O)OC(C)(C)OC2=O)c1
InChIKey: WIMLBRMKDOIFSX-LZYBPNLTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.3, ALogP 2.49, HBA 7, HBD 1, PSA 86.58, QED 0.68
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)COc2ccccc2)n(C)c1C
InChIKey: UUDHPQQBSBEWHY-MSUUIHNZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.4, ALogP 2.08, HBA 6, HBD 0, PSA 69.89, QED 0.79
Compound (SMILES): NC(=O)N/N=C/c1coc2ccc3ccccc3c2c1=O
InChIKey: LVNIDNVYIDXALI-REZTVBANSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.27, ALogP 1.95, HBA 4, HBD 2, PSA 97.69, QED 0.43
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)CCc1ccccc1
InChIKey: LKEMKYPWMKYHLD-CAPFRKAQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.4, ALogP 3.74, HBA 2, HBD 1, PSA 41.46, QED 0.61
Compound (SMILES): C/C(CS(=O)(=O)c1ccc(Cl)cc1)=N/NC(N)=S
InChIKey: YMBTXOBWSRMWGS-QPEQYQDCSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 305.81, ALogP 1.32, HBA 4, HBD 2, PSA 84.55, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/Nc1ccc(C(=O)O)cc1
InChIKey: LUUFZAGRLVKNHC-ZVBGSRNCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.45, ALogP 1.21, HBA 9, HBD 3, PSA 137.61, QED 0.4
Compound (SMILES): COc1cccc(OC(C)c2ccnc3nc(/N=C/N(C)C)nn23)c1
InChIKey: NMLNEGBYAUUKFJ-YBFXNURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.39, ALogP 2.49, HBA 7, HBD 0, PSA 77.14, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)cc1/C=N/NS(=O)(=O)c1ccccc1
InChIKey: UQERDBAONIEDPX-LDADJPATSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.41, ALogP 2.49, HBA 5, HBD 1, PSA 76.35, QED 0.57
Compound (SMILES): CCOc1ccc(C2=C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccc(F)cc3)c3ccccc3O2)cc1
InChIKey: GLPXOBQARCOLQI-SEBMTOOBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 559.64, ALogP 7.36, HBA 6, HBD 0, PSA 57.75, QED 0.2
Compound (SMILES): CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)cc3)CC2=O)CC1
InChIKey: JEJVBRIIQOQMPM-NMWGTECJSA-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 455.6, ALogP 2.91, HBA 6, HBD 1, PSA 78.95, QED 0.33
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)N/N=C/c3ccc(Cl)cc3)cc2n2ccccc12
InChIKey: JXEQNKIGNUUZKM-VULFUBBASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.89, ALogP 4.45, HBA 6, HBD 1, PSA 81.4, QED 0.26
Compound (SMILES): COc1ccc(/C=N/Nc2nc(O)c(C#N)c(-c3ccc(C)cc3)n2)cc1
InChIKey: WYEYCEXJDGVOAP-WSDLNYQXSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.39, ALogP 3.48, HBA 7, HBD 2, PSA 103.42, QED 0.53
Compound (SMILES): CC(=C/c1ccco1)/C=N/NC(=O)CSc1nnc(SCc2ccc(C)cc2)s1
InChIKey: LGJUWLXVYSLWHH-AWTHELJJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.61, ALogP 5.03, HBA 8, HBD 1, PSA 80.38, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1cccc(C)c1O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: ZBHKNUXYMXGKGV-YZSQISJMSA-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 401.47, ALogP 4.04, HBA 4, HBD 3, PSA 90.79, QED 0.43
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1ccc(OC(F)(F)C(F)F)cc1
InChIKey: OCKOCMJVMORAPZ-AWQFTUOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.28, ALogP 3.03, HBA 4, HBD 1, PSA 55.62, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=c2\sccn2C)cc1
InChIKey: SXSGWOVHTRVNBN-QXMHVHEDSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.36, ALogP 1.68, HBA 4, HBD 0, PSA 51.43, QED 0.83
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1cccc2cccnc12
InChIKey: IAKFECBNIWYKFA-RELWKKBWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.85, ALogP 4.99, HBA 5, HBD 1, PSA 54.35, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccncc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: HKOKBNLEHUVQNP-YBFXNURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.39, ALogP 2.68, HBA 3, HBD 2, PSA 66.38, QED 0.67
Compound (SMILES): C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1ccccc1
InChIKey: BOCFSCCTFJJLFM-CPNJWEJPSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 313.36, ALogP 2.02, HBA 4, HBD 2, PSA 83.7, QED 0.61
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: CHEKZHNWFWPYTP-ZVHZXABRSA-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 474.54, ALogP 1.37, HBA 7, HBD 2, PSA 126.4, QED 0.42
Compound (SMILES): CCCCCCC1/C(=N/O)CCC1C(=O)OC
InChIKey: PGALRUISDKOHMZ-WYMLVPIESA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 241.33, ALogP 2.99, HBA 4, HBD 1, PSA 58.89, QED 0.34
Compound (SMILES): C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C/c1ccccc1
InChIKey: CVFFZUCFCCOEPV-YDZHTSKRSA-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 441.94, ALogP 3.94, HBA 7, HBD 1, PSA 81.4, QED 0.22
Compound (SMILES): COc1cccc(OC)c1C(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1C
InChIKey: AQDJXARNTBQQPN-HNENSFHCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.49, ALogP 2.4, HBA 7, HBD 0, PSA 86.96, QED 0.66
Compound (SMILES): CO/N=C(\Cn1ncc(N2CCCC2)c(Br)c1=O)c1ccc(Cl)cc1
InChIKey: WUATWPBVELCKLK-KGENOOAVSA-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 425.71, ALogP 3.31, HBA 6, HBD 0, PSA 59.72, QED 0.54
Compound (SMILES): COc1ccc(/N=C2\SCC(=O)N2Cc2ccccc2)cc1
InChIKey: RCTKGWCNMZIFQZ-ZCXUNETKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.39, ALogP 3.46, HBA 4, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): C/C(=N\NC(=O)Cn1nc(C)c(Br)c1C)c1cccs1
InChIKey: TUMJBOZMTXZZOL-OVCLIPMQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 355.26, ALogP 2.86, HBA 5, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): Cn1c(N2CCOCC2)c(/C=N/O)c2ccccc21
InChIKey: SUGLLIHPFYHYNN-XNTDXEJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.31, ALogP 1.82, HBA 5, HBD 1, PSA 49.99, QED 0.51
Compound (SMILES): CC(C)NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIKey: ONQATJXZQLLGKK-XDHOZWIPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.45, ALogP 1.9, HBA 5, HBD 2, PSA 96.86, QED 0.54
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1OC
InChIKey: KSCASRZMJZPAON-ZJELIMRPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.27, ALogP 4.31, HBA 7, HBD 2, PSA 117.86, QED 0.31
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c1
InChIKey: WDWKKZPCBHQRKS-ZVHZXABRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.5, ALogP 2.72, HBA 7, HBD 3, PSA 143.39, QED 0.3
Compound (SMILES): CCCCC/N=C(/C)c1c(O)oc2ccccc2c1=O
InChIKey: ZOFVQCPJAPTLEG-BOPFTXTBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.33, ALogP 3.5, HBA 4, HBD 1, PSA 62.8, QED 0.67
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)c1
InChIKey: OQUPXMMXORDSBV-ODCIPOBUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.39, ALogP 3.43, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): Cn1cccc1/C=N/NC(=O)CNc1ccc2ccccc2c1
InChIKey: WVNIXXVQFKJYRE-UDWIEESQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.37, ALogP 2.74, HBA 4, HBD 2, PSA 58.42, QED 0.56
Compound (SMILES): CCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1cccc(OC)c1
InChIKey: CMBDGYNIZMELAK-NXVVXOECSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.45, ALogP 1.71, HBA 5, HBD 0, PSA 76.04, QED 0.82
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1
InChIKey: BHWJTAQOMSTWOS-GZTJUZNOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.29, ALogP 3.3, HBA 5, HBD 1, PSA 91.32, QED 0.53
Compound (SMILES): Cc1ccc(C)c(NC(=S)N/N=C2/CCCCc3ccccc32)c1
InChIKey: NWVGHEMPUOSLMU-PYCFMQQDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.49, ALogP 4.72, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccn1
InChIKey: YYZKSEAWRHPAAL-ZYZAVJBWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.41, ALogP 3.18, HBA 7, HBD 1, PSA 65.19, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: DRYMPPDNVMAXRD-XSFVSMFZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.4, ALogP 2.38, HBA 5, HBD 2, PSA 74.16, QED 0.66
Compound (SMILES): CNC(=S)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIKey: WEAMOXADQSTYSS-XDJHFCHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.47, ALogP 0.64, HBA 4, HBD 2, PSA 42.9, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)o1
InChIKey: AJFXAKTZPJLPHS-JJIBRWJFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.47, ALogP 3.51, HBA 5, HBD 2, PSA 78.07, QED 0.45
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1
InChIKey: KORNCEGSYMGSJQ-RWPZCVJISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 527.43, ALogP 5.27, HBA 5, HBD 1, PSA 91.73, QED 0.2
Compound (SMILES): CCNC(=O)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: JIBLXEYXOSRYQZ-AWNIVKPZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.24, ALogP -0.11, HBA 6, HBD 3, PSA 133.93, QED 0.31
Compound (SMILES): Cc1c(/C=N\NC(=O)c2c[nH]c3ccccc23)cnn1C
InChIKey: IJFFLRFIOGPGDW-IDUWFGFVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.32, ALogP 1.97, HBA 4, HBD 2, PSA 75.07, QED 0.57
Compound (SMILES): CCOc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(CN4CCOCC4)c3)c3ccccc3n2)c1
InChIKey: HDAJPHABDIEHDY-UZWMFBFFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 524.62, ALogP 4.91, HBA 7, HBD 1, PSA 85.28, QED 0.25
Compound (SMILES): Cc1cccc(/C=N/NC(=O)C2CCCNC2=O)c1
InChIKey: YTDQXQYFHJQCKM-CXUHLZMHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 259.31, ALogP 0.97, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): CN(C)/C=N/c1c(C#N)cnn1-c1nc2ccccc2s1
InChIKey: HESTXZQQCHZQCN-CXUHLZMHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.36, ALogP 2.58, HBA 6, HBD 0, PSA 70.1, QED 0.55
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1
InChIKey: MQNNNZGEMDJYCT-IREGDFOWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 565.62, ALogP 4.35, HBA 10, HBD 0, PSA 111.11, QED 0.16
Compound (SMILES): COc1ccc(C2CC(=O)C(/C=N/CCCN3CCOCC3)=C(O)C2)cc1
InChIKey: GOVQUDUDZRTBFL-PXLXIMEGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.47, ALogP 2.75, HBA 6, HBD 1, PSA 71.36, QED 0.59
Compound (SMILES): O=C1N=C(N/N=C/c2cccs2)SC1Cc1ccc(Cl)c(Cl)c1
InChIKey: NOIBOMFSKISZPU-QGMBQPNBSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.31, ALogP 4.22, HBA 5, HBD 1, PSA 53.82, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)cc1
InChIKey: YCKPIDQSDIYOPV-BHGWPJFGSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 465.45, ALogP 1.78, HBA 11, HBD 2, PSA 149.58, QED 0.29
Compound (SMILES): C/N=C1\S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1C
InChIKey: MYIUZWKRLJAZPW-FMPUCSDASA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.88, ALogP 4.62, HBA 5, HBD 0, PSA 45.81, QED 0.75
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1[nH]c(C)c(C(=O)N/N=C/c2ccccc2OC)c1C
InChIKey: ANZNYCKUNYEQNU-BKHCZYBLSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 447.5, ALogP 3.18, HBA 6, HBD 3, PSA 117.17, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)C1CC1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: BXMBOHMSNZNUHC-KEBDBYFISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.24, ALogP 3.54, HBA 4, HBD 2, PSA 83.7, QED 0.61
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1csc(C)c1C
InChIKey: BRZHVHMOQZTUBZ-LZYBPNLTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.37, ALogP 3.14, HBA 4, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)C(CC(=O)NC(N)=O)S2)cc1
InChIKey: XTFPHKVUWXRNJE-FRKPEAEDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 349.37, ALogP 0.2, HBA 7, HBD 3, PSA 135.24, QED 0.51
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Cn1cnc2ccccc21
InChIKey: IPNXCFSTQVAQSF-CAOOACKPSA-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 298.37, ALogP 2.56, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: ZWXVOKHGRSAQRF-WSDLNYQXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 3.1, HBA 4, HBD 3, PSA 90.79, QED 0.47
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)CN2CCOCC2)o1
InChIKey: OMLLGNQJKXQVKT-YBFXNURJSA-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 372.38, ALogP 1.95, HBA 7, HBD 1, PSA 110.21, QED 0.47
Compound (SMILES): Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: WQXYSPHERHLLKM-VCASSKIBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.38, ALogP 3.72, HBA 7, HBD 0, PSA 71.96, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc2ccccc12
InChIKey: IXNWRKHHULCWKO-YBFXNURJSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.32, ALogP 3.22, HBA 5, HBD 2, PSA 104.83, QED 0.43
Compound (SMILES): CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIKey: QXOAAPILNGTDRY-SQFISAMPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.39, ALogP 2.57, HBA 5, HBD 0, PSA 51.43, QED 0.88
Compound (SMILES): O=C(CSc1ncccn1)N/N=C/c1ccc(OC2CSC2)cc1
InChIKey: SHSIXJASZGTEMY-UFWORHAWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 2.21, HBA 7, HBD 1, PSA 76.47, QED 0.35
Compound (SMILES): Cc1ccc(C2=[N+]([O-])C3(CCCCC/C3=N\NC(N)=O)N(O)C2(C)C)o1
InChIKey: AEIANNLSQOOWPP-CPNJWEJPSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.42, ALogP 2.06, HBA 6, HBD 3, PSA 130.16, QED 0.42
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc(C)c1C
InChIKey: FJRWUNBDDGBVSE-CAOOACKPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.38, ALogP 3.91, HBA 7, HBD 1, PSA 102.03, QED 0.38
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: DFKMKGSONGQPSE-UKWGHVSLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.37, ALogP 2.52, HBA 9, HBD 1, PSA 154.79, QED 0.33
Compound (SMILES): Cc1cc(N/N=C/c2c[nH]c3ccccc23)c2ccccc2n1
InChIKey: VSBKICMQRCGYSH-CIAFOILYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.37, ALogP 4.47, HBA 3, HBD 2, PSA 53.07, QED 0.43
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)N/N=C/c2cccc(OC)c2OC)c1OC
InChIKey: DHWRUOXHCZIYQM-XHQRYOPUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.42, ALogP 1.32, HBA 8, HBD 2, PSA 119.84, QED 0.38
Compound (SMILES): C/C(CCC(C)C)=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: XUOGQPLABLJPEF-HKOYGPOVSA-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 497.69, ALogP 2.64, HBA 7, HBD 2, PSA 95.5, QED 0.32
Compound (SMILES): Cn1ncc(C#N)c1/N=C/N1CCCC1
InChIKey: ATEXQZICNTWVBA-XYOKQWHBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 203.25, ALogP 1.05, HBA 4, HBD 0, PSA 57.21, QED 0.53
Compound (SMILES): CC(=O)/C=C(\C)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: TWXICRBNLQTRHM-ZHACJKMWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.35, ALogP 2.39, HBA 5, HBD 1, PSA 56.03, QED 0.88
Compound (SMILES): O=C(O)CCC/N=C/C1=C(O)C(C(=O)c2ccccc2)CCC1=O
InChIKey: SCKLCOLPQBNUQO-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.35, ALogP 2.6, HBA 5, HBD 2, PSA 104.03, QED 0.45
Compound (SMILES): CCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1
InChIKey: XHNKZHYYGVYZHJ-CPNJWEJPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.4, ALogP 2.53, HBA 5, HBD 2, PSA 58.01, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1OC
InChIKey: NACYODWAHBYCHG-PCLIKHOPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.46, ALogP 3.72, HBA 7, HBD 1, PSA 90.63, QED 0.36
Compound (SMILES): O=C(N/N=C\c1cc(Br)c(Br)o1)c1cncc(Br)c1
InChIKey: KPXXNJGYBHMAKO-BNCCVWRVSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.9, ALogP 3.73, HBA 4, HBD 1, PSA 67.49, QED 0.57
Compound (SMILES): O=C1N/C(=C/c2ccc(Br)cc2)C(O)=C1/C=N/Cc1ccccc1
InChIKey: PXFOGHRMLLOBDD-HXXYPFMASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.25, ALogP 4, HBA 3, HBD 2, PSA 61.69, QED 0.78
Compound (SMILES): CCOC(=O)N/N=C/c1cc(C)n(-c2ccccc2)c1C
InChIKey: OJTBYHQDPDEAIO-GZTJUZNOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.35, ALogP 3.17, HBA 4, HBD 1, PSA 55.62, QED 0.69
Compound (SMILES): O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1
InChIKey: BVEHLTHHROWVSN-SGWCAAJKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.56, ALogP 3.64, HBA 5, HBD 2, PSA 68.17, QED 0.41