lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N=Nc1ccc(O)c2ncccc12
InChIKey: AUXMPHHXGBWWAS-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 2291 nM (pChEMBL 5.639999866485596)
Descriptors: MW 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21
InChIKey: DPUQGOUSSNHWPQ-ZVBGSRNCSA-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 463.52, ALogP 4.63, HBA 7, HBD 1, PSA 89.87, QED 0.56
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2c(Cl)cccc2Cl)c1=O
InChIKey: VFOSRFDVESBRRM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.67, ALogP 5.4, HBA 3, HBD 0, PSA 45.79, QED 0.6
Compound (SMILES): CCC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: SIMJYJFBVOCOOU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.23, ALogP 3.79, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: UWHPFLBZUAKXBR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.37, ALogP 2.51, HBA 4, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2nc3ccccc3c(=O)n2O)cc1
InChIKey: PWFAHJNZVNEWQK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.26, ALogP 2.17, HBA 5, HBD 1, PSA 78.91, QED 0.68
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccccc2)c1
InChIKey: YJILZUDFTTVEEA-ISKFKSNPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.49, ALogP 4.35, HBA 5, HBD 0, PSA 62.21, QED 0.62
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)C
InChIKey: BTYXTOCBXUHDFC-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 364.45, ALogP 4.13, HBA 3, HBD 1, PSA 66.31, QED 0.74
Compound (SMILES): CCN(CCNC(=O)c1ccc2nc(-c3ccccc3NC(C)=O)c(O)nc2c1)c1ccccc1
InChIKey: MXVXYCJSUFLRTF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.55, ALogP 4.22, HBA 6, HBD 3, PSA 107.45, QED 0.36
Compound (SMILES): CCc1nc(OCC(=O)c2ccccc2)c(C#N)c2c1COC(C)(C)C2
InChIKey: IENMGYRZNPOPQZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.63, HBA 5, HBD 0, PSA 72.21, QED 0.77
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(F)c1
InChIKey: UNIQCCFOFSFICS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.32, ALogP 2.57, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)NCc2ccc(F)cc2)cc1
InChIKey: AAESNOJLZWXNKU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.45, ALogP 3.21, HBA 5, HBD 1, PSA 68.92, QED 0.54
Compound (SMILES): Cc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1
InChIKey: IBCRIDOPYUHQKM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.31, ALogP 3.82, HBA 5, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1
InChIKey: GCWLCINIEOOJGU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.35, ALogP 1.62, HBA 3, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCN1CCOCC1
InChIKey: UKLIYYDIMLDEAZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.47, ALogP 3.54, HBA 7, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): Cc1c(OCC(N)=O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: QBNICJNUNTZNOW-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 309.32, ALogP 2.63, HBA 4, HBD 1, PSA 82.53, QED 0.75
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: XMTGLCZMWMPEAN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.37, ALogP 1.46, HBA 7, HBD 1, PSA 131.99, QED 0.61
Compound (SMILES): CC1=CC(C)C(C[N+]2(C)CCCCC2)C(C)C1.[I-]
InChIKey: AKPHAULPTVXPIT-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.42, ALogP 3.86, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Nc1c2c(nc3ccc(Br)cc13)N(C1CCCCC1)CC2.O=C(O)C(=O)O
InChIKey: MCSSUBTVJCNDPE-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 346.27, ALogP 4.27, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): COc1ccc(N(CC(=O)N2c3ccccc3CC2C)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: YNISGCKGVHTZLL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.54, ALogP 3.47, HBA 6, HBD 0, PSA 92.95, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccccc1Cl)c1ccc(F)cc1
InChIKey: FODUYSUPUAAXRU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.73, ALogP 3.28, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2N)cc1
InChIKey: BLZJBFVSORKWST-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 1, PSA 65.46, QED 0.74
Compound (SMILES): Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(F)ccc21.[I-]
InChIKey: ODIHIORIHARCMW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.33, ALogP 3.31, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NCc2ccco2)cc1
InChIKey: OKDYHXLNLTUQNR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.35, ALogP 3.9, HBA 2, HBD 2, PSA 54.27, QED 0.89
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)c1ccc(CC)cc1
InChIKey: XBQBYYGWGVDZON-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.4, ALogP 2.93, HBA 6, HBD 1, PSA 68.01, QED 0.63
Compound (SMILES): COc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c(O)c1
InChIKey: OGPJGWXBHJTNHD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.32, ALogP 2.11, HBA 8, HBD 2, PSA 137.23, QED 0.43
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1
InChIKey: QEOOKQLPNSLSAJ-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 514.07, ALogP 5.88, HBA 5, HBD 2, PSA 60.5, QED 0.29
Compound (SMILES): CC1(C)Cc2c(sc3nc(-c4ccccc4Cl)n(N)c(=O)c23)CO1
InChIKey: KBADMZNCDKNZRO-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 361.85, ALogP 3.34, HBA 6, HBD 1, PSA 70.14, QED 0.67
Compound (SMILES): Cc1cc(Nc2ccccc2)n(C(=O)c2ccccc2)n1
InChIKey: IFDCDUJHJXZMFA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.33, ALogP 3.62, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC2CCCC(C)C2C)n1
InChIKey: MCIRLFAXLUNNCG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.58, ALogP 4.61, HBA 8, HBD 1, PSA 111.43, QED 0.36
Compound (SMILES): O=c1c2ccccc2oc2nc(-c3ccco3)n(-c3ccccc3)c(=O)c12
InChIKey: BHWNHSFZODMJMN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.34, ALogP 3.75, HBA 6, HBD 0, PSA 78.24, QED 0.45
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2ncc(Br)cn2n1
InChIKey: QYYVRMIJQNMELK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.13, ALogP 3.02, HBA 4, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): Cc1nn(CC(=O)NCc2ccccc2Cl)c(C)c1[N+](=O)[O-]
InChIKey: VNXQAKPNTDGNJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.75, ALogP 2.38, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)o2)cc1
InChIKey: DCLZZEVHBZFHON-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.58, ALogP 3.84, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): CC(C)(C)c1cc2cccnc2n1Cc1cccc(Cl)c1
InChIKey: IELAQAWKOGSVIV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.82, ALogP 5.04, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1
InChIKey: UKAZHRMYRPVMJF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.51, ALogP 2.96, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)OC(C)C
InChIKey: ZOWLSIPACNYHEW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.47, ALogP 4.5, HBA 5, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1cc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2C)ccc1F
InChIKey: DOZLGCDBIUCXPZ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 373.38, ALogP 4.49, HBA 6, HBD 0, PSA 62.95, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: QFOLMPFZCVBCTJ-HAVVHWLPSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.53, ALogP 4, HBA 6, HBD 2, PSA 117.72, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CCCN1S(=O)(=O)c1cccs1
InChIKey: KZLQEKUVPVPMNK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.33, ALogP 3.3, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCc1cc2c(SCC(=O)N(CC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)ncnc2s1
InChIKey: IKLCUSCNODDJJL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.62, ALogP 2.88, HBA 9, HBD 2, PSA 126.97, QED 0.28
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(C)cc1
InChIKey: PAWMDFURAZONCN-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 371.5, ALogP 4.78, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): O=C1c2c(O)cccc2C(O[C@@H]2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21
InChIKey: CPUHNROBVJNNPW-LLZGMAFLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.4, ALogP -0.96, HBA 10, HBD 7, PSA 177.14, QED 0.32
Compound (SMILES): C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: VHRBBHDYPCTIMR-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 381.44, ALogP 1.39, HBA 7, HBD 2, PSA 101.48, QED 0.37
Compound (SMILES): O=C1NC(c2ccco2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3
InChIKey: UKSLYZYXDRYUGK-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.46, ALogP 3.75, HBA 5, HBD 2, PSA 57.51, QED 0.74
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1
InChIKey: BMABHLCCGUBBJN-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 8058 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.85, ALogP 5.2, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
InChIKey: SHGFQSFSJDFZLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using propionaldehyde as substrate in presence of varying levels NAD+ by Lineweaver-Burk plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.45, ALogP 4.41, HBA 4, HBD 0, PSA 63.66, QED 0.64
Compound (SMILES): CCCCSc1nnc(-c2ccc(C)cc2)o1
InChIKey: JPAWHIGGTVOTJC-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 248.35, ALogP 3.94, HBA 4, HBD 0, PSA 38.92, QED 0.59
Compound (SMILES): Cc1ccccc1OCc1nnc(SCCN2CCCC2)n1-c1ccccc1.Cl
InChIKey: TWNSIUVAIFVYCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.54, ALogP 4.34, HBA 6, HBD 0, PSA 43.18, QED 0.53
Compound (SMILES): NC(=O)COC(=O)CCSc1ccc(Cl)cc1
InChIKey: CDWHAGHVKDYHRU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.74, ALogP 1.85, HBA 4, HBD 1, PSA 69.39, QED 0.63
Compound (SMILES): O=C(NCc1ccco1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: GEQAIBVXKAXREQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.4, ALogP 2.8, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1
InChIKey: LZLANBSFUYYSLR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.38, ALogP 2.55, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(C)C(=O)C3[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1
InChIKey: IWLUPCVOQHTKBO-NRVWMRPUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 545.55, ALogP 1.26, HBA 9, HBD 1, PSA 133.76, QED 0.33
Compound (SMILES): O=C1CC2(CCCCC2)Oc2ccc(OCC(=O)N3CCOCC3)cc21
InChIKey: GPBOKDZHLBJFAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.42, ALogP 2.59, HBA 5, HBD 0, PSA 65.07, QED 0.83
Compound (SMILES): CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1
InChIKey: GURONSBEPSPNLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 423.54, ALogP 3.62, HBA 7, HBD 0, PSA 75.45, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2CCc2ccccc2)n(C)c1=O
InChIKey: JKYQSQPOROKTBD-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 379.42, ALogP 1.88, HBA 8, HBD 1, PSA 86.99, QED 0.55
Compound (SMILES): CCn1c(S)nnc1CSCc1c(Cl)cccc1Cl
InChIKey: MZLUKFIIDUVGRL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.3, ALogP 4.33, HBA 5, HBD 1, PSA 30.71, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cccn1-c1ccc(OC(F)(F)F)cc1
InChIKey: DSKGLNGWHMOQJN-SFQUDFHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.33, ALogP 4.87, HBA 3, HBD 1, PSA 43.26, QED 0.67
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: FEOXOAFGXVOCBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.54, ALogP 3.01, HBA 6, HBD 2, PSA 66.41, QED 0.55
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: RUJBCBAILWFAEB-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 383.45, ALogP 4.92, HBA 4, HBD 2, PSA 63.25, QED 0.5
Compound (SMILES): Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c1C
InChIKey: TWCMMDYFHNLAHJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.44, ALogP 3.29, HBA 6, HBD 1, PSA 85.57, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3ccc(C)cc3)c(C)c2c1
InChIKey: IWCIOFDUBLCTDD-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 26300.55 nM (pChEMBL 4.579999923706055)
Descriptors: MW 414.53, ALogP 4.01, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): CSC(SC)=C(C#N)C(=O)c1ccccc1
InChIKey: WPJMZDZXZRCHOP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.36, ALogP 3.33, HBA 4, HBD 0, PSA 40.86, QED 0.47
Compound (SMILES): CCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2nc1O
InChIKey: FKIJJURFHQMUJL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.62, ALogP 5.57, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: WZFDPEKYVKCKHJ-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 235.28, ALogP 2.59, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: BIWZPJKUJSDXGE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 9380.82 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.44, ALogP 1.77, HBA 9, HBD 2, PSA 124.17, QED 0.55
Compound (SMILES): COc1ccc(CSc2nc3ccncc3n2CC(=O)Nc2ccc(C)c(F)c2)cc1
InChIKey: UKQQKJQATDJRHO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.51, ALogP 4.82, HBA 6, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2ccccc2c1=O
InChIKey: VACPJKGZPPGKRO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.37, ALogP 3.12, HBA 4, HBD 1, PSA 47.02, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(Br)o2)c1
InChIKey: AVOANIFJYDXWKE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.24, ALogP 3.19, HBA 5, HBD 2, PSA 72.73, QED 0.79
Compound (SMILES): C=C(C=O)CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)CC5OC5C4OC3CC2O1
InChIKey: XXPMBLWPRXRSBN-MNLYNUCISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 911.09, ALogP 4.68, HBA 15, HBD 1, PSA 168.43, QED 0.18
Compound (SMILES): N#C/C(C(=O)NCc1ccccc1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21
InChIKey: RZEFXBGRZWOQKL-ZZEZOPTASA-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 412.47, ALogP 3.49, HBA 5, HBD 2, PSA 94.35, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)C2C3CCCCC32)c1
InChIKey: RVRGKIYDOLOVIA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 229.32, ALogP 3.37, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN(C)C(S)=Nc1ccc2ccccc2c1
InChIKey: CGRFLLRDNMFKPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.34, ALogP 3.32, HBA 1, HBD 1, PSA 15.6, QED 0.45
Compound (SMILES): Cl.NCCOc1ccccc1-c1ccccc1
InChIKey: WGRNJNJGVUCSPC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 213.28, ALogP 2.69, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CC1OC(NCCc2ccccc2)C(O)C(O)C1O
InChIKey: WEASWRDFMRNHED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.32, ALogP -0.35, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIKey: WHSNCRZMFOMHJQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.38, ALogP 2.6, HBA 6, HBD 0, PSA 86.22, QED 0.58
Compound (SMILES): CC(=O)N(C[C@@H](O)CO)c1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)NC[C@@H](O)CO)c1I
InChIKey: NTHXOOBQLCIOLC-GMTAPVOTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 821.14, ALogP -1.63, HBA 9, HBD 8, PSA 199.89, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1
InChIKey: XSOAGLJGAHVYSG-BQYQJAHWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 231.68, ALogP 3.56, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)cc1[N+](=O)[O-]
InChIKey: YMTWIZREWLBPBB-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 394.39, ALogP 2.9, HBA 7, HBD 1, PSA 116.36, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIKey: MHJKJVIBZMTWEZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.44, ALogP 4.44, HBA 7, HBD 0, PSA 87.86, QED 0.4
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)c(C(C)=O)c(=O)n(C)c1C
InChIKey: OBZHVDLZKSBVGW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.35, ALogP 2.74, HBA 5, HBD 0, PSA 65.37, QED 0.64
Compound (SMILES): CC(C)(C)C1=CC=C(C(C)(C)C)C(=O)C1=O
InChIKey: YYBNZCMLHZKAKV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): O=C1C(=O)N(CNc2ccccn2)c2ccccc21
InChIKey: KSZDAMIZOPZZPE-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 253.26, ALogP 1.68, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): c1csc(-c2ccnc3ncnn23)c1
InChIKey: JEOSZQXJBIJVHX-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 202.24, ALogP 1.85, HBA 5, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): CCOc1ccc(CCNc2cc(C)nc3ncnn23)cc1OCC
InChIKey: SOMDXQCRCRLJNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.42, ALogP 2.88, HBA 7, HBD 1, PSA 73.57, QED 0.68
Compound (SMILES): CC1(C(=O)NCC2CC2)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIKey: QFAWJSWNBLXVGD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.48, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NCc3cc(Cl)cc(Cl)c3O)cc2)s1
InChIKey: PXCSDUWBYSOSSF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 50791 nM (pChEMBL 4.289999961853027)
Descriptors: MW 459.38, ALogP 4.53, HBA 7, HBD 3, PSA 104.21, QED 0.48
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCOCC4)ccc3n2)CC1
InChIKey: YLMVOQOLFNECEM-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.56, ALogP 2.71, HBA 5, HBD 1, PSA 43.87, QED 0.8
Compound (SMILES): Cn1ncc2c(Nc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)nc21
InChIKey: HRCYEQFRHAXCRH-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 385.26, ALogP 5.16, HBA 6, HBD 2, PSA 67.66, QED 0.51
Compound (SMILES): Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCOCC2)c1
InChIKey: ZEZDLKFPPBVPSW-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 408.53, ALogP 3.12, HBA 6, HBD 0, PSA 60.25, QED 0.59