lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1F
InChIKey: NMWQBTXPBYTSEQ-QBFSEMIESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 5.51, HBA 4, HBD 1, PSA 65.61, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1
InChIKey: OOVANMUGXMIRNE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.4, ALogP 2.84, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): Cn1cc(C=C2C(=O)CC(C)(C)CC2=O)c2ccccc21
InChIKey: HUNHYGNWSGIBMW-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 281.36, ALogP 3.52, HBA 3, HBD 0, PSA 39.07, QED 0.59
Compound (SMILES): Cn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cn1
InChIKey: ZYPOYBGIGVWBFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.3, ALogP 4.33, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: WXRFWDBLKLHEOQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.01, ALogP 4.82, HBA 4, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1Cc1ccccc1
InChIKey: QYNZGJLWUKHLGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.12, ALogP 2.91, HBA 4, HBD 0, PSA 60.96, QED 0.65
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NC(C)Cc2cccc(C)n2)no1
InChIKey: GSSGAESZLMLBNR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.5, ALogP 4.04, HBA 6, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: UBWGKESGQORLBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.32, ALogP 1.46, HBA 6, HBD 2, PSA 110.28, QED 0.88
Compound (SMILES): O=C(Nc1ccncc1NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIKey: OMENASLIJPIDPC-UHFFFAOYSA-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, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.34, ALogP 3.4, HBA 7, HBD 2, PSA 157.37, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1
InChIKey: MCGNVSJANBFANW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.59, ALogP 3.47, HBA 6, HBD 0, PSA 96.61, QED 0.54
Compound (SMILES): COC(=O)N1C2CC(=O)O[C@@H]3c4cc5c(cc4[C@]1(C)[C@@]3(Br)c1ccccc12)OCO5
InChIKey: MCAFIJCEWHNKTQ-DZFPOAIYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.29, ALogP 4.05, HBA 6, HBD 0, PSA 74.3, QED 0.43
Compound (SMILES): CN1CCN(c2nc(-c3cccc(C#N)c3)nc3ccccc23)CC1
InChIKey: RJYHBAYFWQBLHK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.41, ALogP 2.92, HBA 5, HBD 0, PSA 56.05, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2cncnc2NCc2cccs2)c1
InChIKey: COWISLSFIMVIIM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.37, ALogP 3.69, HBA 5, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccco1
InChIKey: FONMYXFCXOYTLI-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.41, ALogP 3.92, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): C=CCn1c(=S)[nH]c2nc3c(cc2c1=O)COC(C)(C)C3
InChIKey: YOBFUPULNWITEV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.39, ALogP 2.49, HBA 5, HBD 1, PSA 59.91, QED 0.68
Compound (SMILES): Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1
InChIKey: KDFQCZSWXZUAOF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.54, ALogP 2.74, HBA 4, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccccc1Br
InChIKey: BEZFNUULOGUDFV-FAJYDZGRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 547.37, ALogP 3.97, HBA 8, HBD 0, PSA 108.17, QED 0.24
Compound (SMILES): O=C(O)c1ccccc1NCc1ccncc1
InChIKey: UPPNJZSFIIFBPQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 2.39, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCCO2
InChIKey: CQHKRHILXHUJAN-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 409.47, ALogP 2.65, HBA 8, HBD 1, PSA 91.16, QED 0.65
Compound (SMILES): CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2s1
InChIKey: MXIITMJIELJMGU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.46, ALogP 2.04, HBA 6, HBD 0, PSA 59.5, QED 0.81
Compound (SMILES): CCOc1ccc(C2NC(S)=NC3=C2CCc2ccccc23)cc1
InChIKey: PPFNPANBWYSGCR-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 336.46, ALogP 4.37, HBA 3, HBD 2, PSA 33.62, QED 0.82
Compound (SMILES): COC(=O)CCCCCc1ccc(C(C)=O)s1
InChIKey: BOLWUUQIBROZDD-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 254.35, ALogP 3.23, HBA 4, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): CC1(C)CC(=O)C(C(c2ccco2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: SWLGCMRBMORPCT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.43, ALogP 3.51, HBA 5, HBD 0, PSA 81.42, QED 0.77
Compound (SMILES): Cc1cccn2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
InChIKey: QGHGDBYUVUFFCW-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 357.44, ALogP 2.33, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CC(C)c1nnc(SCC(=O)NCCC2=CCCCC2)n1N
InChIKey: IULMBDJZTBAWQT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 323.47, ALogP 2.21, HBA 6, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2ccccc2)cc1
InChIKey: SBPPSIQHCKRXSP-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 284.31, ALogP 2.31, HBA 4, HBD 2, PSA 71.41, QED 0.51
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c1C
InChIKey: ACXDWKIWTSDHPD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 3.07, HBA 5, HBD 1, PSA 96.54, QED 0.34
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C#N)c(N)c23)CS1
InChIKey: KIROAKOJWSPBPM-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.51, ALogP 3.15, HBA 7, HBD 1, PSA 75.17, QED 0.84
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2sccc21
InChIKey: JKUAVMMEHFRVSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.55, ALogP 3.72, HBA 8, HBD 1, PSA 110.03, QED 0.37
Compound (SMILES): O=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIKey: ZQYJJPJRNKKVHO-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 548.42, ALogP 5.57, HBA 6, HBD 1, PSA 115.61, QED 0.18
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SC)nc1-c1ccccc1
InChIKey: VTQCUDKZSNSMTR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.37, ALogP 3.52, HBA 5, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): Clc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: OXTDBAQSCKLANI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 230.65, ALogP 3.54, HBA 3, HBD 0, PSA 38.92, QED 0.64
Compound (SMILES): CCCNc1cc(S)nc(N)n1
InChIKey: ZYPJIUHJESCYFW-UHFFFAOYSA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 184.27, ALogP 1.17, HBA 5, HBD 3, PSA 63.83, QED 0.49
Compound (SMILES): CSc1nc(C2CC2)cc(-c2cccs2)c1C#N
InChIKey: BICGMKDMXAGMLT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 272.4, ALogP 4.28, HBA 4, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): CC(NC(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1
InChIKey: BBJLNQXIJKWJGM-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 318.4, ALogP 2.55, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: NQTHCFBKVMEVAF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 430.5, ALogP 3.97, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)NCc1cccs1
InChIKey: ZWJJDHQGWMAGMM-UDWIEESQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.51, ALogP 4.85, HBA 5, HBD 1, PSA 81.61, QED 0.36
Compound (SMILES): COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(C)cc4)c3c2c1
InChIKey: BWMRZPZVODSGTH-UHFFFAOYSA-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 319.36, ALogP 4.51, HBA 3, HBD 0, PSA 49.31, QED 0.4
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1
InChIKey: GQRKQCMNDUTGAK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.39, ALogP 1.63, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): COc1ccc(OC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)cc1
InChIKey: VCUITPDRVPFIJL-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 404.85, ALogP 4.79, HBA 6, HBD 0, PSA 61.31, QED 0.25
Compound (SMILES): O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C12)c1ccccc1
InChIKey: NXTDRLQETVSXKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.86, ALogP 3.96, HBA 5, HBD 0, PSA 70.05, QED 0.46
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIKey: ZUTNKPAJLDTBSE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 2.43, HBA 7, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)s1
InChIKey: FSYNOCBAAFALTL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.47, ALogP 4.4, HBA 5, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIKey: FYZGRHPWZFOHBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.4, ALogP 4.77, HBA 3, HBD 0, PSA 57.69, QED 0.53
Compound (SMILES): O=C(CCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NCc1ccco1
InChIKey: WDZPMFBZPGTOSN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.47, ALogP 2.9, HBA 6, HBD 1, PSA 86.24, QED 0.48
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: VQPILPBPBAIHFR-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  28900 nM (pChEMBL 4.539000034332275)
Descriptors: MW 454.51, ALogP 4.07, HBA 5, HBD 2, PSA 101.05, QED 0.39
Compound (SMILES): CCN1CCN(c2ccc(N)c(C)c2)CC1
InChIKey: SEEYACQTZCXLSD-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 219.33, ALogP 1.72, HBA 3, HBD 1, PSA 32.5, QED 0.77
Compound (SMILES): CSc1nc2nc3c(c(O)n2n1)CCCC3
InChIKey: MCPOVSPLDBBPCR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 236.3, ALogP 1.43, HBA 6, HBD 1, PSA 63.31, QED 0.76
Compound (SMILES): Br.O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)c1
InChIKey: GJULMZVLZQQLGV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.47, ALogP 5.08, HBA 7, HBD 1, PSA 80.76, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-n2ccnc2)nc1
InChIKey: NQCYMFDPMJFNLT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.28, ALogP 2.66, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)C(=S)N2CCOCC2)cc1
InChIKey: HPKCZNYSZPJXHB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 249.33, ALogP 1.84, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)cc(C(=O)NCCc3ccc(F)cc3)c2c1
InChIKey: QLCWGMZXIKYQFR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.44, ALogP 4.72, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: YJUKWTYRJQOSHV-VAWYXSNFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.36, ALogP 4.47, HBA 3, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCCCC1
InChIKey: LSQRRBNPDLKJIM-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.31, ALogP 2.33, HBA 3, HBD 0, PSA 41.9, QED 0.83
Compound (SMILES): CCCOc1ccc(CNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1
InChIKey: RGKAXERIZRZEED-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 449.58, ALogP 4.81, HBA 6, HBD 1, PSA 73.22, QED 0.4
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1
InChIKey: URPHHBQRIATHCA-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 434.52, ALogP 4.88, HBA 5, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): Cc1ccc2cc3c(N)c(C(=O)Nc4c(C)nc(O)nc4O)sc3nc2c1
InChIKey: BCYQEHIZTIBVAC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.42, ALogP 3.1, HBA 8, HBD 4, PSA 134.25, QED 0.42
Compound (SMILES): O=[N+]([O-])/C=C\c1ccc(N2CCOCC2)cc1
InChIKey: ZITKWBFZKRKXQY-WAYWQWQTSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 13618 nM (pChEMBL 4.869999885559082)
Descriptors: MW 234.25, ALogP 1.77, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccc(Cl)cc1.Cl
InChIKey: SUZQVCGNTHFNMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.88, ALogP 2.41, HBA 8, HBD 3, PSA 124.53, QED 0.42
Compound (SMILES): CC(C)OC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIKey: FKHQYZGGSQNOKA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.42, ALogP 2.92, HBA 7, HBD 0, PSA 69.9, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C(F)(F)F)nc2ncccn12
InChIKey: ZBJBMDGMSVPMCB-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 259.19, ALogP 1.92, HBA 5, HBD 0, PSA 56.49, QED 0.77
Compound (SMILES): NC(=O)CCN1CCN(CCOC2Cc3cc(Cl)ccc3Sc3ccccc32)CC1.O=C(O)CCC(=O)O
InChIKey: LUPCPWDXQYZDDR-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  17949 nM (pChEMBL 4.745999813079834)
Descriptors: MW 446.02, ALogP 3.6, HBA 5, HBD 1, PSA 58.8, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc(C)c(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c2Cl)cc1
InChIKey: MHACVJAQYRPSHW-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.92, ALogP 4.59, HBA 6, HBD 1, PSA 93.93, QED 0.76
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CN(C(=O)OCc3ccccc3)CC=C12
InChIKey: OVLOCCUXDZDXIE-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.48, ALogP 3.14, HBA 7, HBD 1, PSA 139.82, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)ccc2OC(F)F)c(OC)c1
InChIKey: BLQWDDRSNPSOLN-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 352.34, ALogP 4.26, HBA 4, HBD 2, PSA 68.82, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C[C@H](C(=O)O)N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: AEEWRMSOSOVZGV-QGZVFWFLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 585, 584 ]
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.41, ALogP 2.97, HBA 4, HBD 2, PSA 111.98, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\NNc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c3ccccc3C2=O)c(C)c1
InChIKey: XLNSFJGVCRREJW-QJOMJCCJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 577.62, ALogP 3.38, HBA 9, HBD 2, PSA 151.19, QED 0.19
Compound (SMILES): COC(=O)/C=C1/SC(NC(=O)c2ccc(F)cc2)=NC1=O
InChIKey: GWCQUUWLRGKEQF-RMKNXTFCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.29, ALogP 1.24, HBA 5, HBD 1, PSA 84.83, QED 0.66
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: YSAJVHLTUIRMTL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.48, ALogP 1.96, HBA 6, HBD 1, PSA 109.85, QED 0.71
Compound (SMILES): CCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: IWVFRBHGXHODKT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.4, ALogP 3.3, HBA 8, HBD 0, PSA 114.2, QED 0.15
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)c(OC)c1
InChIKey: MXFJTWULUGMFQL-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  17673 nM (pChEMBL 4.752999782562256)
Descriptors: MW 414.44, ALogP 2.43, HBA 10, HBD 0, PSA 97.59, QED 0.43
Compound (SMILES): CCCOc1ccc(OCCNC2CCCC2)cc1
InChIKey: DMYZPOWDKWCBMC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 263.38, ALogP 3.39, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CCC1CCCCN1Cc1c(O)ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc12
InChIKey: LTTJJPZWSGWROU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.9, ALogP 6.73, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): COc1cc(-c2ncc3ccccn23)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: GXIZPFFNDPGFOE-UHFFFAOYSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.32, ALogP 3.03, HBA 5, HBD 0, PSA 44.99, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: KJCOAUVZDAEXOK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.34, ALogP 3.92, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)c1
InChIKey: PNTADTZUHJBPPW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.91, ALogP 4.08, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIKey: RPRKTTBEGCMEHF-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.35, ALogP 4.37, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccc2c(c1)OCO2
InChIKey: MYWIWMRXJSQUAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.78, ALogP 3.57, HBA 5, HBD 1, PSA 65.38, QED 0.78
Compound (SMILES): N#Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1C#N
InChIKey: SXYLUHXVLAHSNH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.38, ALogP 4.34, HBA 5, HBD 0, PSA 78.29, QED 0.55
Compound (SMILES): CC(C)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: WTVYPWZYTWYOCC-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 489.4, ALogP 4.1, HBA 5, HBD 2, PSA 101.19, QED 0.5
Compound (SMILES): O=C(NNC(=O)C1[C@H]2CCCC[C@@H]12)c1ccc(=O)oc1
InChIKey: VYWLDBZAVCHREI-DHHPTOIESA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 276.29, ALogP 0.84, HBA 4, HBD 2, PSA 88.41, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCCCC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIKey: GQYNQHXEXRNBOH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.89, ALogP 2.26, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): CC(=O)NCC(=O)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: WVGZHHUXTMLFKH-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 403.52, ALogP 2.9, HBA 4, HBD 2, PSA 91.65, QED 0.73
Compound (SMILES): Brc1ccccc1OCCCn1cnc2ccccc21
InChIKey: RGWSIEYSALUDMG-UHFFFAOYSA-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 331.21, ALogP 4.27, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): COc1ccc(Cn2ccnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: ARSZRBOJGVPDNV-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.89, ALogP 5.34, HBA 5, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): Cc1cccc(-c2nc(Cn3c(SCc4cccc(C(F)(F)F)c4)nc4ccncc43)c(C)o2)c1
InChIKey: ZJIBWKZURHWSHP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 494.54, ALogP 7.06, HBA 6, HBD 0, PSA 56.74, QED 0.24
Compound (SMILES): C=CCc1cccc2cc(C(=O)N3CCN(C(=O)OCC)CC3)c(=O)oc12
InChIKey: CZEAVIWYXFZWAF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.41, ALogP 2.44, HBA 5, HBD 0, PSA 80.06, QED 0.61