lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3C)sc2c1
InChIKey: ZDEZOWAOZLLYOL-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 429.95, ALogP 5.33, HBA 7, HBD 0, PSA 57.01, QED 0.31
Compound (SMILES): O=C(O)C(=O)O.c1csc(-c2nnc(N3CCCCCC3)c3ccccc23)c1
InChIKey: BBCXTWBVXQJEIW-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.44, ALogP 4.74, HBA 4, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccccc1
InChIKey: BJILJJMNNNTOAK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.45, ALogP 6, HBA 6, HBD 1, PSA 73.59, QED 0.32
Compound (SMILES): CCCCc1ccc(-c2ccc(Br)cc2)nc1
InChIKey: YHEMLKSKGNAPSO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.2, ALogP 4.85, HBA 1, HBD 0, PSA 12.89, QED 0.78
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: VGYFEDMTCLKKJL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.5, ALogP 4.08, HBA 4, HBD 1, PSA 75.44, QED 0.8
Compound (SMILES): CCN(CC)CCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C
InChIKey: BPYDDSGLEOEGOZ-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 490.03, ALogP 3.44, HBA 7, HBD 2, PSA 96.33, QED 0.48
Compound (SMILES): O=C(c1csc2ccccc12)n1cccn1
InChIKey: PMDFFILEMKLIDC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 228.28, ALogP 2.79, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Cc1cccnc1NCc1ccc(O)c2ncccc12
InChIKey: MGGAFSYXLMNOHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.32, ALogP 3.26, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: ZSQVYAHFIPQNHM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.39, ALogP 2.9, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): OC(COc1ccc2c(c1)CCC2)Cn1cnc2ccccc21
InChIKey: OZCCXUVVMPVMIB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.38, ALogP 2.96, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: PPAQPCTUYHOPLY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 267.24, ALogP 3.31, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1
InChIKey: MHUGYORHQLPQAO-QPJJXVBHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.23, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: KIKYCLDSJSLJCT-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 413.54, ALogP 3.45, HBA 4, HBD 1, PSA 71.41, QED 0.64
Compound (SMILES): O=C(CSc1nccc(-c2cccs2)n1)Nc1cccc(Cl)c1Cl
InChIKey: XSVUEKZLKVVBPA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.32, ALogP 5.24, HBA 5, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1[N+](=O)[O-].[Br-]
InChIKey: XPMQTQRLHLGYDB-UHFFFAOYSA-M
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 415.06, ALogP 3.6, HBA 3, HBD 0, PSA 64.09, QED 0.33
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl
InChIKey: YISKFZSATOWGGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.83, ALogP 2.9, HBA 7, HBD 1, PSA 87.61, QED 0.78
Compound (SMILES): CCc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZEHHZNDQEGFUEW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.45, ALogP 3.14, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N
InChIKey: ZKPARJRYOCRTBT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.36, ALogP 2.99, HBA 5, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: ADLKNTFKSUFVKI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.45, ALogP 4.33, HBA 8, HBD 1, PSA 111.12, QED 0.35
Compound (SMILES): CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccccc1
InChIKey: WPBDQYROWADUNT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.34, ALogP 2.78, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2)ns1
InChIKey: VMLKNOFMFOHRJJ-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 233.3, ALogP 2.55, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): COc1ccc(CCN=C(S)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: WINOAXADKRMNER-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.56, ALogP 2.67, HBA 4, HBD 1, PSA 62.21, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: XORUZQUJLPQKBZ-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94104 nM (pChEMBL 4.026000022888184)
Descriptors: MW 390.38, ALogP 1.26, HBA 7, HBD 4, PSA 142.83, QED 0.35
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(F)c2)n1
InChIKey: BFKGAYAKPZQXFE-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 298.37, ALogP 3.43, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): COc1cccc(NC(=S)N(Cc2ccccn2)Cc2ccccc2Cl)c1
InChIKey: AFCHPPIQFHUACT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.93, ALogP 5.14, HBA 3, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)Nc3ccccn3)cc21
InChIKey: DGONAYXBQVRJIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.37, ALogP 2.79, HBA 4, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): C#CCSc1nnc(-c2ccc(OC)cc2)o1
InChIKey: NPIUBZZUZQJJJE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.29, ALogP 2.47, HBA 5, HBD 0, PSA 48.15, QED 0.61
Compound (SMILES): Clc1ccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)cc1
InChIKey: ALPSMPXMGQWGAF-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 35673 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.83, ALogP 2.21, HBA 7, HBD 1, PSA 68.1, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: MCPFWFXITVMKRJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 251.29, ALogP 3.12, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): O=C(CCn1c(=O)c2sccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1
InChIKey: LHYHUQOPRZPKNJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.5, ALogP 1.58, HBA 10, HBD 1, PSA 120.61, QED 0.38
Compound (SMILES): CCn1c(S)nnc1-c1c[nH]c2ccccc12
InChIKey: WBXKXVACIHNWJX-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 244.32, ALogP 2.74, HBA 4, HBD 2, PSA 46.5, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: CBVQLUKKISGUGV-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 334.42, ALogP 4.62, HBA 4, HBD 0, PSA 36.28, QED 0.7
Compound (SMILES): CN1CCC(N(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)CC1.Cl
InChIKey: LRSJYOZXTJAUAG-ASTDGNLGSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.56, ALogP 4.17, HBA 5, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)nc(C)n1
InChIKey: KVWGWLYVGGZBSZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.14, ALogP 3.62, HBA 4, HBD 0, PSA 52.08, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)N(CC)C(S)=NC1c1ccc(Cl)cc1
InChIKey: JBNDTFQCMJRWCP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.86, ALogP 3.84, HBA 4, HBD 1, PSA 41.9, QED 0.67
Compound (SMILES): CCCc1nc(N2CCCC2)c(C#N)c2c1CCCC2
InChIKey: RSPZWQZHEXADLB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.39, ALogP 3.38, HBA 3, HBD 0, PSA 39.92, QED 0.84
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: PHEFYHKLCLQMRK-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 431.49, ALogP 3.88, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1c(F)cccc1F
InChIKey: HIBLHRZHTNTKLJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.25, ALogP 2.99, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCc3ccccc3Cl)n2)cc1
InChIKey: FFPQHAFSNOVCBM-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.93, ALogP 4.24, HBA 6, HBD 2, PSA 92.18, QED 0.46
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n(-n3cnnc3)cc2n(C)c1=O
InChIKey: PGQWZOFAFURRSC-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 322.33, ALogP 0.61, HBA 8, HBD 0, PSA 79.64, QED 0.54
Compound (SMILES): CSc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1
InChIKey: PTLGNCYKRJNXIT-CMDGGOBGSA-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 303.81, ALogP 4.71, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(c3ccncc3)c3nnnn3Cc3ccccc3)CC2)c1.Cl
InChIKey: BHJSGIOZEYTCTD-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 439.57, ALogP 3.64, HBA 7, HBD 0, PSA 62.97, QED 0.46
Compound (SMILES): Cc1cccc2cc(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)c(O)nc12
InChIKey: GKUQGTGAOFCZFJ-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 428.54, ALogP 4.23, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): COc1cc(-c2nnc(S)n2-c2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIKey: VYFNERBLMCKEOZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.85, ALogP 4.92, HBA 7, HBD 1, PSA 58.4, QED 0.56
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)n1
InChIKey: GZVCONZHCXAXAS-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 336.35, ALogP 3.44, HBA 6, HBD 0, PSA 62.58, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NCC4CCCO4)n3)ccc21
InChIKey: HCUGIGFUDQJVOG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.51, ALogP 2.72, HBA 6, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: INYNTMSHRLQLEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.5, ALogP 4.85, HBA 5, HBD 1, PSA 68.12, QED 0.74
Compound (SMILES): COc1ccc(Nc2oc(COc3ccc(C)cc3)nc2C#N)cc1
InChIKey: YXCCAWHMAUXKHP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 4.19, HBA 6, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): COc1cc(C)ccc1OCCOc1cc(C)ccc1Cl
InChIKey: UVAOBHSWJTXPCD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.79, ALogP 4.42, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): c1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: IPOXOECOIJKXPL-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 309.35, ALogP 2.83, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: KLYAJBVSMYMPQE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.25, ALogP 3.84, HBA 6, HBD 0, PSA 108.4, QED 0.53
Compound (SMILES): CCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)csc1C
InChIKey: JYGPYOBLNWKPSV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.52, ALogP 2.89, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cn1nccc1-c1cc(Cl)cc(Cl)c1O
InChIKey: GLPLNMOKYXFEPI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.09, ALogP 3.1, HBA 3, HBD 1, PSA 38.05, QED 0.84
Compound (SMILES): C=C(C)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C
InChIKey: NBABXPOMTZGRIX-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 316.35, ALogP 3.08, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: HFDBHQAHOLCPPQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 347.83, ALogP 2.6, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XRJVXAMPYWOKBH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.67, ALogP 2.09, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)NC1CC1
InChIKey: OMXGISKMOCGINK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.84, ALogP 3.82, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): O=C1c2cccc(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)c2CCN1Cc1cccnc1
InChIKey: GBZRTGXEXSITAF-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 540.62, ALogP 5.24, HBA 6, HBD 0, PSA 75.1, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCC1
InChIKey: FGJJUZRLEVRCQN-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.44, ALogP 2.43, HBA 5, HBD 2, PSA 113.01, QED 0.76
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIKey: JXOVWBOYGCFPBS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.56, ALogP 3.82, HBA 6, HBD 1, PSA 97.83, QED 0.54
Compound (SMILES): CCOC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIKey: VWXJYIZYPXIPCD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.4, ALogP 1.26, HBA 8, HBD 2, PSA 157.23, QED 0.57
Compound (SMILES): c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)cc1
InChIKey: RWRCHUYKIHRERJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.36, ALogP 4.68, HBA 3, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1
InChIKey: AYEPUKQPOJNJTO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.84, ALogP 5.32, HBA 6, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): COc1cccc(C2C3=C(O)CC(C)(C)CC3=Nc3cc4c(cc32)OCO4)c1
InChIKey: IEVWMKCKVIAPKO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.44, ALogP 5.27, HBA 5, HBD 1, PSA 60.28, QED 0.77
Compound (SMILES): COCCNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WRCKYUOPLBEDJW-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 294.42, ALogP 2.23, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1ccco1
InChIKey: FRLDJSWCDKJBTJ-OUKQBFOZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.33, ALogP 4.88, HBA 4, HBD 1, PSA 51.47, QED 0.52
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc3nccnc3c2)cc1
InChIKey: QZPCJJRASLLHBS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 13320 nM (pChEMBL 4.880000114440918)
Descriptors: MW 310.38, ALogP 3.67, HBA 4, HBD 2, PSA 59.4, QED 0.44
Compound (SMILES): O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WBRXCUKAZWEAJZ-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 297.75, ALogP 3.47, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: HLEVNNJABAGEPF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.39, ALogP 3.51, HBA 6, HBD 1, PSA 93.92, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1
InChIKey: IQPUVMJQOATHBT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.46, ALogP 3.54, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(CNC(S)=Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1
InChIKey: VAYYUHAFLFNFIU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.92, ALogP 5.55, HBA 2, HBD 2, PSA 24.39, QED 0.29
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(C)c(Cl)c2)cc1
InChIKey: CJFIQZXAVGQPLU-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 288.78, ALogP 3.97, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCSC1=C(C#N)C2(CCCC2)C(C#N)=C(N)N1
InChIKey: RFSPZIJFFUUGKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.37, ALogP 2.33, HBA 5, HBD 2, PSA 85.63, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: PBENBIKZRNZMNG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.35, ALogP 3.66, HBA 6, HBD 1, PSA 85.59, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)n1
InChIKey: WDQLREUWOVJLFF-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 351.84, ALogP 4.72, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCCCN1CCc2c([nH]c3ccccc23)C1=O
InChIKey: GMTVDMHBAFKTOI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.32, ALogP 2.97, HBA 1, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): O=C(NCc1ccco1)c1ccc(-c2csnn2)cc1
InChIKey: IDOJOAIOBRQRBT-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 285.33, ALogP 2.73, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1OC)C1=C(O)CCCC1=N2
InChIKey: RCBNANGVKGDBQB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.42, ALogP 2.76, HBA 10, HBD 1, PSA 117.29, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)C1CCCO1
InChIKey: HEVFAHVHSVMJRM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.39, ALogP 3.48, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): c1coc(C2Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: GZMZBRODMYXZII-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.32, ALogP 4.27, HBA 4, HBD 1, PSA 42.99, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1OC
InChIKey: SMKIVOGOMKHMBF-YLHMUXNLSA-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 471.57, ALogP 6.42, HBA 3, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): Oc1nnc(Sc2ncnc3sccc23)n1CCc1ccccc1
InChIKey: PRBKAWMEOCURRY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.45, ALogP 3.38, HBA 8, HBD 1, PSA 76.72, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: GPHWKSMAPBOQQE-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 = 4761 nM (pChEMBL 5.320000171661377)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(CC1C(=O)CCCC1=O)c1ccccc1
InChIKey: WSNOLZLBCHNPDH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.26, ALogP 2.2, HBA 3, HBD 0, PSA 51.21, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: FNZLCZSQWWCSPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.39, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: FHVGTWAOXKHPRB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.27, ALogP 2.69, HBA 3, HBD 2, PSA 81.57, QED 0.74
Compound (SMILES): COC(=O)c1ccc(Oc2nc(C)cc(Oc3ccccc3)n2)cc1
InChIKey: TZANIXUHRCNKAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.35, ALogP 4.16, HBA 6, HBD 0, PSA 70.54, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2s1)C1=COCCO1
InChIKey: CREIBJMSNAGKNS-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 338.39, ALogP 3.79, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C(C)=O)c1C
InChIKey: YCGBFDVDPYKINI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.54, ALogP 4.05, HBA 8, HBD 1, PSA 109.15, QED 0.4
Compound (SMILES): O=C1c2nc3ccccn3c2C(=O)N1Cc1ccccc1
InChIKey: WKZFMZUYWKGOBT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.28, ALogP 2.13, HBA 4, HBD 0, PSA 54.68, QED 0.67
Compound (SMILES): O=C1NC(=S)NC(=O)C1=NNc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: CHSPZGXRMZCTKO-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 337.27, ALogP -0.38, HBA 9, HBD 3, PSA 144.19, QED 0.38
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C
InChIKey: QQBRLUFHGDSFAQ-UITAMQMPSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 252.36, ALogP 2.13, HBA 4, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])cc1F
InChIKey: KYORPJQRANOBDM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.33, ALogP 2.38, HBA 8, HBD 1, PSA 118.39, QED 0.32