lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Nc1nc(C)c(C(=O)Nc2ccccc2)s1
InChIKey: VHDVQZLGAWEMGP-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 339.42, ALogP 4.46, HBA 5, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)/C=C/c2cccs2)cc1
InChIKey: MCKNEKIYWFXGCV-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.36, ALogP 3.39, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIKey: CRHZRKFPKPARCC-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 455.89, ALogP 1.73, HBA 10, HBD 2, PSA 146.5, QED 0.4
Compound (SMILES): CN(CCc1cn[nH]c1)Cc1nc(C(c2ccccc2)c2ccccc2)no1
InChIKey: WFFZWQSPPINCKJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.46, ALogP 3.65, HBA 5, HBD 1, PSA 70.84, QED 0.51
Compound (SMILES): O=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1cc2ccccc2oc1=O
InChIKey: FKIZCSAKSFIFST-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.52, ALogP 5.46, HBA 4, HBD 2, PSA 75.1, QED 0.21
Compound (SMILES): CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c1
InChIKey: LCPVKTMGXNQBHE-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 511.37, ALogP 4.49, HBA 6, HBD 0, PSA 76.63, QED 0.26
Compound (SMILES): CCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: CRQXTAZMRTVCJP-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 324.47, ALogP 3.76, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1cc(COc2ccc(F)cc2F)on1
InChIKey: NJXQBOCBDWFLMG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.42, ALogP 3.54, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: WTMWKYNQHHHWNA-WJDWOHSUSA-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 503.95, ALogP 3.18, HBA 8, HBD 3, PSA 137.57, QED 0.35
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nsnc2c1
InChIKey: ZFVDICDYBGIHLQ-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 355.42, ALogP 3.17, HBA 6, HBD 2, PSA 79.38, QED 0.75
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21
InChIKey: UHPDUCVWPKCZPL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.47, ALogP 4.71, HBA 6, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): CN1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1.Cl
InChIKey: ZBJMGIJCWZKHBP-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 290.45, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2cc(OC)ccc2OC)n1
InChIKey: PRNSIJYOJBHTBQ-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 362.39, ALogP 2.94, HBA 9, HBD 3, PSA 137.46, QED 0.48
Compound (SMILES): COCCCN(C(C)=O)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: AALQZTJWQWHSPB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.41, ALogP 3.21, HBA 5, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): CCN(CC)P(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(N(C)C)cc1NC(=O)c1ccco1
InChIKey: OCQYRCACOUHQPZ-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 508.48, ALogP 5.89, HBA 4, HBD 2, PSA 77.82, QED 0.35
Compound (SMILES): O=C(NCc1cccs1)c1cnc(Cl)c(Cl)c1
InChIKey: ZYHHYRQOXJKQEM-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 287.17, ALogP 3.38, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCC2)CCCC3
InChIKey: TXDYRLZWUVLHQS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.36, ALogP 2.67, HBA 4, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CN1C(C(=O)NCC2CC2)CC2Cn3c(nc4cc5ccccc5cc43)C21
InChIKey: VOWCKQTZGNDHEC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.46, ALogP 3.09, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc2c1CCCCC2
InChIKey: UTRLHDAXFSOHSP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.51, ALogP 3.75, HBA 6, HBD 1, PSA 84.83, QED 0.62
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccco1
InChIKey: GESLARNEPMRIAU-AATRIKPKSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.67, ALogP 3.88, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1nc2ccccc2s1
InChIKey: NERVUMPWNAROJF-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 6148 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.84, ALogP 3.71, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): O=C(OCc1c(Cl)cccc1Cl)c1cccnc1Cl
InChIKey: PXQRQSCNXOMYLZ-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 316.57, ALogP 4.4, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): Nc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1
InChIKey: MJZXFMSIHMJQBW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.28, ALogP 2.57, HBA 5, HBD 2, PSA 90.96, QED 0.68
Compound (SMILES): Brc1ccccc1-n1nnc(-c2ccnc3ccccc23)n1
InChIKey: IJAYMCBLYKBUBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.2, ALogP 3.64, HBA 5, HBD 0, PSA 56.49, QED 0.55
Compound (SMILES): CC(NC(=O)[C@H](C)NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1
InChIKey: GIZURLKMNRNZAP-CKDBGZEDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.47, ALogP 2.15, HBA 5, HBD 2, PSA 96.97, QED 0.74
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1cccs1
InChIKey: VAIWHJBXUXCDIR-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 270.31, ALogP 2.67, HBA 5, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): Cc1ccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)c(C)c1
InChIKey: FMLSUVSSOOVPLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.37, ALogP 2.78, HBA 7, HBD 2, PSA 97.87, QED 0.55
Compound (SMILES): COc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1.Cl
InChIKey: XMNJLGKHPQFVPA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.6, ALogP 3.39, HBA 8, HBD 0, PSA 68.54, QED 0.53
Compound (SMILES): COC(=O)C1=C(C(=O)OC)N2C=CC=CC2(C)C(C(=O)OC)=C1C(=O)OC
InChIKey: MVLRFVJPKWICQX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.35, ALogP 0.39, HBA 9, HBD 0, PSA 108.44, QED 0.51
Compound (SMILES): CN(C(=O)C1CCOC1)c1nnc(-c2ccncc2)s1
InChIKey: IAXCNAUHQIYKGO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.35, ALogP 1.6, HBA 6, HBD 0, PSA 68.21, QED 0.86
Compound (SMILES): CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccccc3C)cc21
InChIKey: OHUDVPWWFBNLBB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.48, ALogP 3.25, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XUHAJZYFEKXBBG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.45, ALogP 0.14, HBA 5, HBD 1, PSA 100.62, QED 0.76
Compound (SMILES): CC12CN3CN(C1)CC(c1ccccc1)(C3)C2=O
InChIKey: KLLZENCHIRYFEH-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 242.32, ALogP 1.1, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2c3c(nc4ccccc24)CCC3)CC1
InChIKey: HQYGRDGACUVOGW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 3.62, HBA 5, HBD 0, PSA 59.5, QED 0.57
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3ccccc32)S1
InChIKey: XEEKCSCMCXWVAF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.63, ALogP 4.54, HBA 8, HBD 0, PSA 72.91, QED 0.36
Compound (SMILES): O=c1c2cc3c(=O)n(-c4ccccc4O)c(=O)c3cc2c(=O)n1-c1ccccc1O
InChIKey: WYKSZSGFWPSFIS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.35, ALogP 1.3, HBA 8, HBD 2, PSA 118.6, QED 0.46
Compound (SMILES): COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc1
InChIKey: OCRBRHQROFJUNC-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 351.36, ALogP 1.7, HBA 7, HBD 1, PSA 107.34, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: PBTZDKNKXRSZPM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.52, ALogP 4.97, HBA 6, HBD 2, PSA 100.65, QED 0.32
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1
InChIKey: SISCGRCHAPTJQZ-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 386.43, ALogP 3.02, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: BQLBXGYOYZGYER-LRVNMVSOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.46, ALogP 4.19, HBA 7, HBD 1, PSA 95.16, QED 0.61
Compound (SMILES): CC(=O)OCC1(C)CN(c2ccccc2)N(C(=O)c2ccc(F)cc2)C1=O
InChIKey: HFADDHQLPXUDCN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.38, ALogP 2.8, HBA 5, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): CC(C)(CO)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: GPLMGRXZOVXMNL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 295.34, ALogP 2.4, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1
InChIKey: JAMKGUQXTQHPSZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.37, ALogP 2.66, HBA 6, HBD 1, PSA 80.38, QED 0.75
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1
InChIKey: RHFJYYGHIZUUCG-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 402.5, ALogP 3.53, HBA 8, HBD 1, PSA 78.27, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: WTBXFLKWTDKTBJ-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 462.57, ALogP 3.14, HBA 6, HBD 0, PSA 89.29, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccccc2Cl)CC1
InChIKey: HWEBGSOFNHNEPW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.94, ALogP 3.04, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): Cc1cc(C)cc(NC(=O)NNC(=O)c2cc3occc3[nH]2)c1
InChIKey: XQFKDLRAJOEVFM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.33, ALogP 2.84, HBA 3, HBD 4, PSA 99.16, QED 0.55
Compound (SMILES): O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccc(F)c(F)c1
InChIKey: VEBGOCGVLDDBHX-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 355.39, ALogP 1.9, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)c1C
InChIKey: FGVAVJUHVSHPAV-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 589.74, ALogP 4.98, HBA 8, HBD 2, PSA 122.52, QED 0.23
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc3[nH]c(O)nc3c2)n1
InChIKey: MHMFKLGVIYTENA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.76, HBA 7, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): Br.Cc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1
InChIKey: FAJHBDRIMVXBKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.43, ALogP 4.21, HBA 6, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): Nn1c(SCC(=O)Nc2cccc(F)c2)nnc1C1CCCCC1
InChIKey: TWMXXZLNTQFSSS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.44, ALogP 2.91, HBA 6, HBD 2, PSA 85.83, QED 0.64
Compound (SMILES): CCCn1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)nc2ccccc21
InChIKey: QAZNHJGBVYATQW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.57, ALogP 3.55, HBA 6, HBD 1, PSA 84.3, QED 0.65
Compound (SMILES): CCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(OC)cc2)s1
InChIKey: OURUQWHDCYXNFZ-RMKNXTFCSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.39, ALogP 3.67, HBA 4, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)N(C)CCc1ccccn1
InChIKey: DKYQNXVTHXTNJP-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 313.43, ALogP 2.58, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): Cc1ccc(F)cc1NC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: KCWLGUGXYKTCOT-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.49, ALogP 5.05, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CCc1ccc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)s1
InChIKey: NUTBLUASEVIBFG-XFFZJAGNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 1.88, HBA 5, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c(C)n1-c1ccccc1F
InChIKey: KFQHIGZARIQHAV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.42, ALogP 2.86, HBA 5, HBD 0, PSA 79.69, QED 0.43
Compound (SMILES): Cc1cccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)c1
InChIKey: UKHWNEVMQNLLNJ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.38, ALogP 2.6, HBA 5, HBD 1, PSA 64.15, QED 0.79
Compound (SMILES): Cc1ccc(C)c(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: YQEOSNWHHQZEHP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.38, ALogP 2.33, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccncc3)c2=N)cc1
InChIKey: BGWSIWNVIGYMTG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.56, ALogP 2.86, HBA 8, HBD 2, PSA 114.37, QED 0.34
Compound (SMILES): CCN1CCN(c2ncc(C(=O)Nc3ccccc3C(=O)OC)c3ccccc23)CC1
InChIKey: WUCYLECPMWLREK-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 418.5, ALogP 3.42, HBA 6, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): CCCC1CC(C)(c2csc(Nc3ccc(OCC)cc3)n2)OC1=O
InChIKey: SOCOMGZVYZHSDB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.48, ALogP 4.86, HBA 6, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1Cl
InChIKey: TVEMCWDCOUVOPM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.01, ALogP 4.59, HBA 2, HBD 1, PSA 49.93, QED 0.64
Compound (SMILES): COc1cc(CNn2c(C)nnc2S)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: DESWCCPGDMZKMJ-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 408.89, ALogP 4, HBA 7, HBD 2, PSA 61.2, QED 0.58
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1
InChIKey: SGUDOLPTULDWPK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.45, ALogP 3.65, HBA 5, HBD 1, PSA 41.68, QED 0.94
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC
InChIKey: RAHYOHDADQPFHO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.97, ALogP 4.28, HBA 6, HBD 1, PSA 79.31, QED 0.52
Compound (SMILES): O=C(NNc1nc2ccccc2s1)Nc1ccccc1
InChIKey: SYNQUXOYTFXISC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.34, ALogP 3.44, HBA 4, HBD 3, PSA 66.05, QED 0.65
Compound (SMILES): Sc1nccn1-c1cccc(Cl)c1
InChIKey: QEXPSALLWMDPFX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 210.69, ALogP 2.81, HBA 3, HBD 1, PSA 17.82, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)c1noc2c1CCCC2
InChIKey: HPAJGIAAIFOYRC-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.27, ALogP 2.08, HBA 4, HBD 1, PSA 68.27, QED 0.9
Compound (SMILES): CCN(c1ccc(C)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: CTMKLJCOQSNOFG-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 392.46, ALogP 2.91, HBA 7, HBD 1, PSA 105.4, QED 0.65
Compound (SMILES): CC(CSc1nc2ccccc2s1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FAQIUCXZJMBDFK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.6, ALogP 3.06, HBA 9, HBD 1, PSA 88.81, QED 0.45
Compound (SMILES): CCn1nnnc1SCCSc1nnnn1CC
InChIKey: UFNXCYGPXVIYCB-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 286.39, ALogP 0.58, HBA 10, HBD 0, PSA 87.2, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1
InChIKey: AZZNSSXMMKELGC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.43, ALogP 2.15, HBA 7, HBD 0, PSA 67.15, QED 0.65
Compound (SMILES): N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCC2
InChIKey: CBSZVPKUGQCGOE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.3, ALogP 2.86, HBA 6, HBD 1, PSA 109.17, QED 0.69
Compound (SMILES): CCC(=O)NCc1ccc2[nH]c(C)cc2c1
InChIKey: WRZCOYRGTLTAIT-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.28, ALogP 2.5, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CSc1nnc(Nc2ccccc2C)s1
InChIKey: AMFQPIZCJNMUFD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.35, ALogP 3.31, HBA 5, HBD 1, PSA 37.81, QED 0.83
Compound (SMILES): CN(C)c1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1
InChIKey: PIINAXLADFXBHN-JQIJEIRASA-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 358.44, ALogP 4.88, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)c2ccccc2)cc1
InChIKey: CKJMBJBYXLDVMX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 254.28, ALogP 3.03, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCn1c(CNc2ccc(F)cc2)nnc1SCC#N
InChIKey: YTHKGZGMBJIWQE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 291.36, ALogP 2.66, HBA 6, HBD 1, PSA 66.53, QED 0.83
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1
InChIKey: MEBBNLDOCFYHCB-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 383.52, ALogP 1.96, HBA 9, HBD 1, PSA 89.77, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cn3cccc(C)c3n2)cc1OC
InChIKey: OWDTVJAEGWUMII-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.45, ALogP 2.18, HBA 6, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)C2c2cccnc2)cc1
InChIKey: RXTKTDKJDFNEIE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.44, ALogP 3.1, HBA 6, HBD 1, PSA 88.96, QED 0.66
Compound (SMILES): CSc1ccc(CN(C)Cc2nc(O)c3ccccc3n2)cc1
InChIKey: LPSHEKQUEMNYPP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.44, ALogP 3.69, HBA 5, HBD 1, PSA 49.25, QED 0.73
Compound (SMILES): O=C(CSc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccccc1)N1CCCCC1
InChIKey: AITDWBCAVYKSFG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 426.5, ALogP 2.16, HBA 9, HBD 2, PSA 117.26, QED 0.58
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(C)cc2c1N
InChIKey: SMKHWBBDIZIBLD-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 218.26, ALogP 2.24, HBA 3, HBD 2, PSA 68.11, QED 0.76
Compound (SMILES): Cc1csc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIKey: BJHXSUFEIRNGIZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.83, ALogP 4.45, HBA 6, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCC1CCCC1
InChIKey: MKHBCAKXCLGPOJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.28, ALogP 4.36, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: XXIWFCOIDPHWQN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 8145 nM (pChEMBL 5.090000152587891)
Descriptors: MW 313.38, ALogP 3.6, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1
InChIKey: NIMJHEAIMDHTQT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)COc2ccc(Cl)cc2Cl)c1
InChIKey: RLRGTTLJIJLKIF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.29, ALogP 4.11, HBA 3, HBD 3, PSA 62.72, QED 0.31