lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)Cn1ncc2c1-c1cc(C)ccc1OC2
InChIKey: RXKQGDGFXZOBHD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.86, ALogP 4.36, HBA 5, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c1
InChIKey: YRDCBIMXXJHQCP-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 463.56, ALogP 3.85, HBA 4, HBD 3, PSA 104.37, QED 0.52
Compound (SMILES): COc1ccc(-c2nc3cnccn3c2NCc2ccccc2)cc1SC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: ZWSIKLZUAPJXAF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.6, ALogP 6.44, HBA 6, HBD 1, PSA 51.45, QED 0.36
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1
InChIKey: CFXPXCBDDFKIEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 2.58, HBA 5, HBD 1, PSA 64.84, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(OC(F)(F)F)cc1
InChIKey: HOOSRUQVLSVSNL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.44, ALogP 2.92, HBA 7, HBD 1, PSA 110.85, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N=C(C)c2cc(C)ccc2S3)cc1OC
InChIKey: ZFOHJSXMQVZWAA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.57, ALogP 5.59, HBA 5, HBD 1, PSA 59.92, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1
InChIKey: IUDZSXZZLFRVTO-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 467.98, ALogP 5.33, HBA 4, HBD 1, PSA 69.72, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2c(C)nn(-c3cccc(C)c3)c2-n2cccc2)CC1
InChIKey: XBIDKXIXOSBERY-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 421.5, ALogP 3.19, HBA 6, HBD 0, PSA 72.6, QED 0.65
Compound (SMILES): CC1CCCN(c2csc3ccc(F)cc3c2=O)C1
InChIKey: QQDIFEYXGQTSNS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.36, ALogP 3.64, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChIKey: KFVSLSTULZVNPG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): N#CCCCS(=O)(=O)c1nnnn1-c1ccc(F)cc1Br
InChIKey: HSJGGLDISHKFPC-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 374.2, ALogP 1.64, HBA 7, HBD 0, PSA 101.53, QED 0.74
Compound (SMILES): CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3
InChIKey: CNIQBOIAFPJSOT-KRWDZBQOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 457.52, ALogP 3.69, HBA 6, HBD 1, PSA 106.28, QED 0.63
Compound (SMILES): CCCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nnc1-c1ccc(Cl)cc1
InChIKey: PMIDUROGBNIKGE-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.97, ALogP 5.37, HBA 9, HBD 0, PSA 88.09, QED 0.3
Compound (SMILES): Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: UTUYQGGHTUQHQQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.33, ALogP 3.55, HBA 5, HBD 3, PSA 113.76, QED 0.38
Compound (SMILES): Cc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1
InChIKey: GFQLDNNVRKRQPR-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.57, ALogP 3.53, HBA 6, HBD 1, PSA 96.89, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(F)ccc3C)[nH]c2=O)cc1Cl
InChIKey: DJKZZLMRQSBHQP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.96, ALogP 3.44, HBA 7, HBD 2, PSA 118.22, QED 0.38
Compound (SMILES): O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1
InChIKey: CGYYPBYEIZUBPQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 503.91, ALogP 4.01, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCCC(C(=O)Nc5ccccc5F)C4)sc3n2)cc1
InChIKey: GDBYDLFQWGGXHI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 4.46, HBA 7, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccc(C)cc2)n(-c2ccccc2)n1
InChIKey: ZKBLMXCMOVQXBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 3.58, HBA 6, HBD 0, PSA 70.42, QED 0.66
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: OKSYRWWRFBNSOP-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.62, ALogP 5.74, HBA 5, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccco2)nn1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: FHDFNFMKKUQIHH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.48, ALogP 3.87, HBA 10, HBD 1, PSA 109.87, QED 0.39
Compound (SMILES): CC[S+]([O-])CCSP(=O)(OC)OC
InChIKey: PMCVMORKVPSKHZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.29, ALogP 1.89, HBA 5, HBD 0, PSA 58.59, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3cccc(C)n3c2Nc2ccc(F)cc2)o1
InChIKey: ONLUNWCPYPLTSD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Reticulocyte Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 18337.5 nM (pChEMBL 4.739999771118164)
Descriptors: MW 321.36, ALogP 5.09, HBA 4, HBD 1, PSA 42.47, QED 0.57
Compound (SMILES): CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCc2ccc(C)cc2)o1
InChIKey: JQZBIETWWXASBP-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 411.52, ALogP 4.1, HBA 4, HBD 1, PSA 76.38, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CCn2nc(-c3ccccc3OC)c3c(C)cc(C)nc32)cc1
InChIKey: YBXNUMGURGMQSF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.51, ALogP 4.76, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): COc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)Nc3cccc(C)c3)c2=O)cc1OC
InChIKey: YERHCGOGLLGYOD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.52, ALogP 2.77, HBA 8, HBD 1, PSA 104.45, QED 0.42
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1
InChIKey: DVAPSHFPCXRNAI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.63, ALogP 4.56, HBA 7, HBD 1, PSA 68.62, QED 0.4
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)CC1
InChIKey: IWSDMKJWENRCCE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.01, ALogP 2.13, HBA 6, HBD 0, PSA 78.75, QED 0.69
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3cccc(Cl)c3)n2)c1
InChIKey: IVUXZWYNNMABAD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.7, ALogP 3.76, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): CCN1CCCC1Cn1c(-c2ccccc2)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: IZFQMBYVOBQEAY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.57, ALogP 4.9, HBA 6, HBD 1, PSA 58.87, QED 0.46
Compound (SMILES): CNC(=O)c1c(NC(=O)Cc2coc3ccc(C)cc23)sc2c1CCCC2
InChIKey: YGHHWPRBXYYNAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.49, ALogP 4.22, HBA 4, HBD 2, PSA 71.34, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1nc(Nc2ccc(F)cc2)c2ccccc2n1
InChIKey: UPPQZEIIOKYCSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.35, ALogP 4.78, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VTQDBZFUSCKGAZ-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.53, ALogP 6.97, HBA 1, HBD 0, PSA 13.11, QED 0.28
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: YQRLNIQDCPTVRB-PERWYLSZSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 787.96, ALogP -0.06, HBA 10, HBD 10, PSA 278.38, QED 0.07
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3ccccc3OC)CC2)c(NC(=O)Nc2ccc(CC)cc2)c1
InChIKey: BJOJLWBJNUUMBA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.62, ALogP 5.4, HBA 6, HBD 2, PSA 83.14, QED 0.4
Compound (SMILES): O=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIKey: QGGDSLUDQPFKKR-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 398.48, ALogP 5.41, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCN3CCCCC3)c2n1
InChIKey: SRAYKTHLHFKNPF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.53, ALogP 3.12, HBA 7, HBD 0, PSA 59.31, QED 0.65
Compound (SMILES): CCCCn1cc2c(c1-c1ccc(Cl)cc1)c(=O)n(C)c(=O)n2C
InChIKey: LSIZHIMFIMTGOF-UHFFFAOYSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 345.83, ALogP 3.16, HBA 5, HBD 0, PSA 48.93, QED 0.73
Compound (SMILES): Clc1cccc(C2=Nc3cc(Br)ccc3NC(c3cccs3)=N2)c1
InChIKey: ILDHKEVZMXSCML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.73, ALogP 6.11, HBA 4, HBD 1, PSA 36.75, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1
InChIKey: SORLFANTFBTWNK-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 399.48, ALogP 2.19, HBA 8, HBD 1, PSA 90.64, QED 0.61
Compound (SMILES): COc1cccc(CNC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)c1
InChIKey: FTWUGKXTSYXLTH-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 419.48, ALogP 4.64, HBA 5, HBD 1, PSA 81.68, QED 0.48
Compound (SMILES): COC(=O)C1OC(=O)C2OC23[C@]2(C)C(O)CC4C(C)(C)C(OC(C)=O)CC(OC(C)=O)[C@@]4(C)C2CC[C@@]13C
InChIKey: HJESSLHNQMBHEX-PFQXXEIDSA-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 536.62, ALogP 2.33, HBA 10, HBD 1, PSA 137.96, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc1
InChIKey: RZWICVKPMKJLJR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc(OCc3cccs3)cc12
InChIKey: ALFGDCNSEBJYSP-NSHDSACASA-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 286.4, ALogP 3.7, HBA 3, HBD 2, PSA 51.04, QED 0.75
Compound (SMILES): COc1cccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)c1
InChIKey: HTORUOANNWLKMH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.42, ALogP 0.61, HBA 7, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCc3ccc(Cl)cc3)c2c1
InChIKey: JCPNRPZLCSJMLS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.01, ALogP 3.72, HBA 4, HBD 2, PSA 99.34, QED 0.55
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3c(Cl)cccc3Cl)s2)cc1.[Cl-]
InChIKey: BQOXWTWXGDCHGV-UHFFFAOYSA-M
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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 427.38, ALogP 6.7, HBA 3, HBD 1, PSA 28.8, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O
InChIKey: GZECYQNUKHHYPA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 386.28, ALogP 2.32, HBA 8, HBD 0, PSA 166.8, QED 0.49
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc3c(c2o1)CN(Cc1ccccc1)CO3
InChIKey: VUHKKKZLIJONCS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.42, ALogP 4.81, HBA 4, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1.Cl
InChIKey: AJOHLYMGWIOMRL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 487.65, ALogP 3.52, HBA 7, HBD 0, PSA 79.81, QED 0.46
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc21
InChIKey: NAEFIPNANAYWAS-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 432.48, ALogP 1.88, HBA 8, HBD 2, PSA 114.37, QED 0.33
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(C#N)cc1
InChIKey: UHCINAHYVLKPIH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.31, ALogP 2.66, HBA 5, HBD 1, PSA 79.19, QED 0.88
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2F)s1
InChIKey: VXRCGGWWIRUVLZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.49, ALogP 2.91, HBA 7, HBD 1, PSA 101.49, QED 0.55
Compound (SMILES): CCOc1cc2sc(N3CCC(C(=O)Nc4ccccc4C(=O)OC)CC3)nc2cc1Br
InChIKey: FVIGXMPHSZXFJS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 518.43, ALogP 5.1, HBA 7, HBD 1, PSA 80.76, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
InChIKey: VEBZGHBVLCGJCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.94, ALogP 5.95, HBA 3, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: LHASHVDVMDQTPR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.46, ALogP -0.42, HBA 7, HBD 2, PSA 92.37, QED 0.61
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: JUWBAQPRRKPVNW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.43, ALogP 3.02, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)c1c(F)cccc1F
InChIKey: SLQMOUHTIFUDHD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.37, ALogP 3.52, HBA 5, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): O=c1cnc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: JJFZYNSOAUDERE-CYBMUJFWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.34, ALogP 2.16, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): Cc1ccn2c(=O)nc(SCC(=O)NCc3ccco3)nc2c1
InChIKey: ZGFYYNAOPKCTRC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.37, ALogP 1.4, HBA 7, HBD 1, PSA 89.5, QED 0.71
Compound (SMILES): CCc1ccc(Nc2nc(-c3cc4cccc(OC)c4oc3=O)c(CC)s2)cc1
InChIKey: LVNALLPYXZTRDI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.51, ALogP 5.79, HBA 6, HBD 1, PSA 64.36, QED 0.41
Compound (SMILES): Cc1ccc(C)n1-c1nnc(N2CCCC(C(=O)NCc3ccc(Cl)cc3)C2)s1
InChIKey: YPVJAQMKVLKZLU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.98, ALogP 4.13, HBA 6, HBD 1, PSA 63.05, QED 0.66
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)N2CCCCC2)CC1
InChIKey: ABQFKDGHDZCWOC-UHFFFAOYSA-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 = 562341.3 nM (pChEMBL 3.25)
Descriptors: MW 429.59, ALogP 3.5, HBA 4, HBD 0, PSA 70.05, QED 0.72
Compound (SMILES): CCCCCc1ccc(-c2cn(CC3CCCCC3)nn2)cc1
InChIKey: RTFUAXUPWBSCBL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.47, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): Cc1cc(O)c(C(c2ccccc2)N2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccco1
InChIKey: HBJXCKMLFJVLSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.56, ALogP 4.42, HBA 6, HBD 1, PSA 61.85, QED 0.47
Compound (SMILES): CCOc1ccc(C(=O)Nc2onc3c2CCCC3)cc1
InChIKey: RQDIJULCGHZYBG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.33, ALogP 3.2, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CCOc1ccc(CC(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1
InChIKey: CFZBQPHCHNSUHI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 424.5, ALogP 3.9, HBA 6, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(Br)cc2)C3=N1
InChIKey: VNVLKFCBRYIFKP-JCWFFFCVSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 618.46, ALogP 2.15, HBA 10, HBD 0, PSA 131.88, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cn3c2C)cc1
InChIKey: LXPGJDFCANURFA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.5, ALogP 5.03, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): Cc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: FENQHHJSVVATIX-SAPNQHFASA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 419.44, ALogP 4.74, HBA 6, HBD 1, PSA 96.07, QED 0.42
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(C)c(C)c3)n2)cc1
InChIKey: IXWRWNRTAAMJEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.56, ALogP 5.3, HBA 9, HBD 0, PSA 91.75, QED 0.3
Compound (SMILES): c1ccc(-c2cccc(N3CCC4(CCNCC4)CC3)c2)cc1
InChIKey: GJCJURQMSKOQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.45, ALogP 4.32, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CCc1nnc(SCC(=O)N(C)c2ccccc2)c2cc3sccc3n12
InChIKey: JSVNOEIBRYXOOU-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 382.51, ALogP 4.26, HBA 6, HBD 0, PSA 50.5, QED 0.48
Compound (SMILES): COc1cccc(CNc2nc3c(-c4ccccc4)nnn3c3ccccc23)c1
InChIKey: ZYWLQKGBQABJIZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.44, ALogP 4.57, HBA 6, HBD 1, PSA 64.34, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc3c(c2)OCO3)c(C)c1
InChIKey: VQGQKPSDNYTUAL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.33, ALogP 3.05, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1cccc(F)c1
InChIKey: PEUUNRSEELZWBQ-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 4.07, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): CCC(CO)Oc1cc(NC(=O)c2cccc3ccccc23)c2ncn(C(C)C)c2c1
InChIKey: RVAMKGPSGIVZCQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 15002 nM (pChEMBL 4.820000171661377)
Descriptors: MW 417.51, ALogP 5.17, HBA 5, HBD 2, PSA 76.38, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1
InChIKey: TVFLGUPADJWPQB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.47, ALogP 3.04, HBA 6, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): Cn1c2ccccc2c(=O)c2ccc(C#Cc3ccc(N)cc3)cc21
InChIKey: BTIIZQSTGLWZQW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.38, ALogP 3.67, HBA 3, HBD 1, PSA 48.02, QED 0.3
Compound (SMILES): Cc1cccc(Nc2ncnc3onc(-c4ccc(Cl)cc4)c23)c1C
InChIKey: WUTKUXAEKWGXAJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508del mutant expressed in rat FRT cells iodide influx incubated for 16 to 20 hrs followed by compound wash out and addition of forskolin and genistein and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 350.81, ALogP 5.3, HBA 5, HBD 1, PSA 63.84, QED 0.54
Compound (SMILES): C=C(C(=O)C(C)(C)O)C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: IIWFPRAATTUHHE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.26, ALogP 1.52, HBA 5, HBD 2, PSA 100.67, QED 0.48
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCn2c(=O)oc3ccc(C)cc32)c1
InChIKey: LCUMYLZFROCOCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.44, ALogP 4.8, HBA 4, HBD 0, PSA 44.37, QED 0.61
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)ccc2cc1-c1ccc(Cl)cc1
InChIKey: CNVMEXDFYMXAFA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 371.82, ALogP 3.65, HBA 5, HBD 1, PSA 62.91, QED 0.71
Compound (SMILES): Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccc(O)c3)sc2c1
InChIKey: SCPYYPRKOOSVKU-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  81756 nM (pChEMBL 4.086999893188477)
Descriptors: MW 446.48, ALogP 4.99, HBA 7, HBD 2, PSA 103.87, QED 0.43