lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1
InChIKey: WGASFKOVFXTKIW-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 384.84, ALogP 2.32, HBA 5, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): COc1cc(NC(=O)c2cc(C3CC3)on2)c(OC)cc1Cl
InChIKey: FMWABCRYNLCXOJ-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 322.75, ALogP 3.47, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): CN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: WOHAYRDTSRZSIN-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 432.44, ALogP 3.81, HBA 9, HBD 1, PSA 119.33, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(C(CNS(=O)(=O)c2cc(F)ccc2F)c2cccnc2)CC1
InChIKey: AXIVGONQQLNLNW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.56, ALogP 3.21, HBA 6, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): Brc1cc(Br)c2nc(-c3cccs3)ccc2c1
InChIKey: PTYRKABTXKOOKE-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 369.08, ALogP 5.49, HBA 2, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): COc1cccc(C(=N)NOC(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIKey: BBXVQKBAZTWSBD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.31, ALogP 2.22, HBA 6, HBD 2, PSA 114.55, QED 0.38
Compound (SMILES): CSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: YTESSBCNMNDZIN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.41, ALogP 4.29, HBA 5, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: QNHSWCJLRDCLCM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.52, ALogP 3.12, HBA 5, HBD 1, PSA 62.46, QED 0.9
Compound (SMILES): Cc1n[nH]c2c1C(C1CC=CCC1)C(C#N)=C(N)O2
InChIKey: PYJNQKPKIDDXIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.31, ALogP 2.24, HBA 4, HBD 2, PSA 87.72, QED 0.75
Compound (SMILES): Cc1cc2cc(CN(CC3CCCO3)C(=O)c3cnccn3)c(O)nc2cc1C
InChIKey: AMFRTVINHBMZRK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.46, ALogP 3.17, HBA 6, HBD 1, PSA 88.44, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1
InChIKey: OBMUJJAGYXCYOZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.42, ALogP 2.29, HBA 4, HBD 2, PSA 95.58, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: ZZALWNRHQOICCX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.79, ALogP 3.48, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CN(C)c1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1
InChIKey: MJYVFURJKSKXFP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.44, ALogP 4.06, HBA 5, HBD 1, PSA 50.41, QED 0.71
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCc2ccccc2C1
InChIKey: ISRXIQNTRLWKHG-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 295.34, ALogP 2.41, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Clc1ccc(OCCCn2cncn2)cc1Cl
InChIKey: VDOQPSRKYSDOBI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 272.14, ALogP 3.05, HBA 4, HBD 0, PSA 39.94, QED 0.79
Compound (SMILES): C/C(=C(/CCO)SSC[C@@H]1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-DLEKYWELSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): CC(=O)NC1C(=O)SC1(C)C
InChIKey: LFIQZXJVBJYDNW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 173.24, ALogP 0.54, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCc1ccccc1N(CC)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: YZWKOVLMMJEJLP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 4.59, HBA 4, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): CCOc1cccc(C(=O)Nc2cccnc2)c1
InChIKey: HDGNEWOZIATKFS-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 242.28, ALogP 2.73, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)o1
InChIKey: RHNBVKALIHUDKQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CCC(=O)Oc1ccc(NC(=O)CSCc2ccccc2)cc1
InChIKey: ASJILOZEZJBFGA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.42, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(c2c(NCCCN(CC)c3ccccc3)c(=O)c2=O)CC1
InChIKey: HNRIKSOYAMYABL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.52, ALogP 2.39, HBA 7, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): CCC(CC)NC(=O)COC(=O)c1ccc(OCc2ccc(C(C)=O)cc2OC)c(OC)c1
InChIKey: VNHPNWSFDCNNAN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 457.52, ALogP 3.95, HBA 7, HBD 1, PSA 100.16, QED 0.38
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCCN(c3ccccc3)CC2)c(F)c1
InChIKey: MKIHHZUAGSQEOS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.47, ALogP 3.94, HBA 4, HBD 1, PSA 44.39, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1cc(C(=O)NCCCn2ccc3ccccc32)ccc1Cl
InChIKey: JGIPUNJSACZLDL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.93, ALogP 3.37, HBA 4, HBD 1, PSA 71.41, QED 0.6
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)[C@@]12C
InChIKey: CUCUKLJLRRAKFN-MCEAHNFKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.32, ALogP 1.5, HBA 7, HBD 2, PSA 117.97, QED 0.62
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccccc1
InChIKey: VDLSNXQRYWSHGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.4, ALogP 1.85, HBA 6, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): O=c1c2ccccc2nc(CSc2[nH]cnc3ncnc2-3)n1-c1ccccc1Cl
InChIKey: KJQLFFHRDREFOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.89, ALogP 3.95, HBA 7, HBD 1, PSA 89.35, QED 0.35
Compound (SMILES): O=c1c2ccccc2nc(-c2cccs2)n1-c1cccc2ccccc12
InChIKey: MBSNOWWSXYAQOH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.43, ALogP 5.27, HBA 4, HBD 0, PSA 34.89, QED 0.43
Compound (SMILES): CCCOC1CCCN(C(=O)CCc2nnc(Cc3cccc(C)c3)o2)C1
InChIKey: KKQHXCZYHLUWIV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 371.48, ALogP 3.32, HBA 5, HBD 0, PSA 68.46, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C
InChIKey: ROOPOARKYMIXDE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.45, ALogP 3.39, HBA 6, HBD 1, PSA 91.66, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=C/C#N)cc1
InChIKey: CSCOHKCYDZVRMQ-ONEGZZNKSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 503.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 172.23, ALogP 2.29, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1ccccc1
InChIKey: RUKISNQKOIKZGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 214.22, ALogP 3.34, HBA 3, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)c1
InChIKey: VTCRNFZGXYAKKX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 414.26, ALogP 3.93, HBA 5, HBD 1, PSA 76.28, QED 0.69
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIKey: KSIHCILAHOQHHS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.31, ALogP 1.13, HBA 7, HBD 2, PSA 161.55, QED 0.57
Compound (SMILES): COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)cc1
InChIKey: AJUZZSNPYDNRNL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.54, ALogP 4.94, HBA 5, HBD 2, PSA 87.68, QED 0.34
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCc2ccccc2)N1
InChIKey: AYDANJDAOOZDBM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 5.55, HBA 5, HBD 2, PSA 78.06, QED 0.54
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: LITHCOGKXKTONU-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.38, ALogP 3.57, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): CCCCS(=O)(=O)N1CN(S(=O)(=O)CCCC)C2NC(=O)NC21
InChIKey: OFSWUTIZRAMAAP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.48, ALogP -0.21, HBA 5, HBD 2, PSA 115.89, QED 0.61
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c1
InChIKey: OUPSMYKYXZIEPS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.39, ALogP 3.57, HBA 4, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)c(O)c1
InChIKey: GXPQJMVSJZTACP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.38, ALogP 4.56, HBA 4, HBD 2, PSA 75.36, QED 0.74
Compound (SMILES): COc1cc(NC(=O)Cc2cccs2)ccc1-n1cnnn1
InChIKey: IELRODMNRUHCOG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.36, ALogP 1.91, HBA 7, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): COc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1.Cl
InChIKey: YQBVNKIKJOBKLY-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 497.63, ALogP 4.25, HBA 9, HBD 0, PSA 72.2, QED 0.33
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)n2)cc1
InChIKey: ORIBZVGOESSEQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.3, ALogP 4.91, HBA 5, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: YUDVYKUHHPUDGP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.54, ALogP 0.53, HBA 7, HBD 1, PSA 110.48, QED 0.56
Compound (SMILES): c1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: ZOJJIYUGSQDYFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.33, ALogP 4.48, HBA 4, HBD 0, PSA 47.9, QED 0.56
Compound (SMILES): Cc1ccc(Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccco4)cc32)cc1
InChIKey: VMBOVJOJTMXSFQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.51, ALogP 4.03, HBA 6, HBD 1, PSA 86.24, QED 0.41
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ncc(Cl)cc1Cl
InChIKey: IPLWUFVWCJKWRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.21, ALogP 2.03, HBA 7, HBD 2, PSA 115.85, QED 0.68
Compound (SMILES): O=C(Nc1ccon1)c1ccc2c(c1)OCO2
InChIKey: JSXLYSPMECKBPV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 232.19, ALogP 1.66, HBA 5, HBD 1, PSA 73.59, QED 0.85
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1
InChIKey: FJLCFAZDVBCLFU-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 = 2128.99 nM (pChEMBL 5.670000076293945)
Descriptors: MW 428.49, ALogP 2.96, HBA 5, HBD 0, PSA 73.82, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)N(CCCC(=O)NCC1COc3ccccc3O1)C(=O)CO2
InChIKey: VRDMGVXSSMLPSV-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  13818.48 nM (pChEMBL 4.860000133514404)
Descriptors: MW 396.44, ALogP 2.46, HBA 5, HBD 1, PSA 77.1, QED 0.81
Compound (SMILES): CSc1n[nH]c(NC(C)=O)n1
InChIKey: YGYHRNJXXKFSRT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 172.21, ALogP 0.48, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1
InChIKey: NYZGNHFUJIBFKI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5407 nM (pChEMBL 5.269999980926514)
Descriptors: MW 262.27, ALogP 3.07, HBA 3, HBD 2, PSA 88.71, QED 0.87
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(c2ccccc2)c2ccccc2)ccc1-n1cnnn1
InChIKey: WJWUVMOEHKNWMA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.51, ALogP 3.08, HBA 6, HBD 1, PSA 89.77, QED 0.5
Compound (SMILES): CCN1C(=O)/C(=C/c2nc(O)c3ccccc3n2)c2ccccc21
InChIKey: LIHBZLKDKCPNSM-SDNWHVSQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 317.35, ALogP 3.24, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): COc1cc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N(C)C)o2)cc(OC)c1OC
InChIKey: ZZINRMOBBDTHSS-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of fluorescently labeled PKI phi(0)Leu NES binding to human CRM1 expressed in Escherichia coli BL21 (DE3) by fluorescence polarization competition binding assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 452.92, ALogP 3.92, HBA 8, HBD 0, PSA 91.1, QED 0.53
Compound (SMILES): O=C(O)c1cccnc1SCC(=O)N1CCCc2ccccc21
InChIKey: DWCUYLNBWSGMCD-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 328.39, ALogP 2.85, HBA 4, HBD 1, PSA 70.5, QED 0.87
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2cccnc2)cs1
InChIKey: RIJOXKXVUUICRN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.36, ALogP 3.68, HBA 5, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: FCKNOPHILWKACT-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 424.42, ALogP 2.85, HBA 9, HBD 0, PSA 104.79, QED 0.4
Compound (SMILES): Cc1cccc(OCCSc2nc3ccc(NC(=O)c4cccs4)cc3s2)c1
InChIKey: BTTRTQDZQJQZTQ-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 426.59, ALogP 6.09, HBA 6, HBD 1, PSA 51.22, QED 0.29
Compound (SMILES): Cn1c(=O)c2cn3ncccc3c2n(C)c1=O
InChIKey: AOWBXTQBFLCLTK-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 230.23, ALogP -0.12, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: PCAHRELPOFHGEU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.51, ALogP 1.25, HBA 6, HBD 1, PSA 87.54, QED 0.61
Compound (SMILES): Cc1cccc(C)c1OCc1nnc2c3cnn(-c4ccccc4)c3ncn12
InChIKey: FHFUHDYBWSWUEW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 3.66, HBA 7, HBD 0, PSA 70.13, QED 0.48
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC
InChIKey: RVLXFEVFKJTWKN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.5, ALogP 3.42, HBA 9, HBD 1, PSA 101.03, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C[S+]([O-])c4cccc(C)c4)o3)CC2)cc1
InChIKey: BHLZILOJSSGNLM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 438.55, ALogP 3.87, HBA 5, HBD 0, PSA 68.98, QED 0.55
Compound (SMILES): O=c1c2ccc(Cl)cc2[nH]c(=S)n1Cc1cccnc1
InChIKey: FMLUPHGXWLZZFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.77, ALogP 3.16, HBA 4, HBD 1, PSA 50.68, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1ccc2ccccc2c1
InChIKey: FPBSNXMFWTYWOZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.18, ALogP 4.25, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1
InChIKey: UDOBHSFTAWWJFA-RLSLOFABSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 13753 nM (pChEMBL 4.860000133514404)
Descriptors: MW 531.61, ALogP 3.72, HBA 6, HBD 3, PSA 124.1, QED 0.43
Compound (SMILES): CS(=O)(=O)N(CC(O)CON=C1c2ccccc2-c2ccccc21)c1ccc(F)cc1
InChIKey: PMCVOFDJVDGBNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.5, ALogP 3.4, HBA 5, HBD 1, PSA 79.2, QED 0.45
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)c(C)s1
InChIKey: OTOOTTHJISPUCQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.3, ALogP 5.54, HBA 5, HBD 1, PSA 68.02, QED 0.63
Compound (SMILES): Cc1cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc(C)c1Cl
InChIKey: QBHYQGOVABGHPM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.02, ALogP 3.62, HBA 5, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): CC(=O)OCC(=O)[C@@]12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@]12C
InChIKey: ILKJAFIWWBXGDU-FSEVXBJGSA-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 502.58, ALogP 3.52, HBA 7, HBD 1, PSA 99.13, QED 0.59
Compound (SMILES): CNC1[C@@H](O)C(OC2C(N)C[C@H](N)[C@@H](O[C@@H]3OC(C(C)O)C(O)C(O)C3N)C2O)OC[C@]1(C)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIKey: UHEPSJJJMTWUCP-UTMXWFDRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.56, ALogP -5.61, HBA 14, HBD 10, PSA 248.39, QED 0.16
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NC(C)CCc1ccco1
InChIKey: TYYVAWFHGOFCFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.55, ALogP 4.98, HBA 5, HBD 1, PSA 72.43, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(c3nc(-c4ccccc4F)nc4ccccc34)CC2)cc1
InChIKey: MOWURCITASESBF-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 414.48, ALogP 4.77, HBA 5, HBD 0, PSA 41.49, QED 0.48
Compound (SMILES): Cc1nc2ccccc2c2c(N)c3ccccc3n12
InChIKey: JXDDRDSPPIIJOQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.3, ALogP 3.53, HBA 3, HBD 1, PSA 43.32, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1
InChIKey: HBYDRUIVLZFKPU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.37, ALogP 2.34, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccc(C(N)=O)cc1.[Br-]
InChIKey: ZTOVMCASWOXRHW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.57, ALogP 5.55, HBA 1, HBD 1, PSA 46.97, QED 0.31
Compound (SMILES): COc1cccc(OCc2nc(-c3ccc(Br)o3)no2)c1
InChIKey: OTWNAENPKAWSNB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.16, ALogP 3.68, HBA 6, HBD 0, PSA 70.52, QED 0.7
Compound (SMILES): Cc1ccc(C(c2nnnn2CCc2ccccc2)N2CCSCC2)cc1
InChIKey: ONDBOJRMDBRDNH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.53, ALogP 3.36, HBA 6, HBD 0, PSA 46.84, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)N(C)C2CCCCC2)c(C)n1C
InChIKey: QSHGGQJTNFXSRX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.43, ALogP 3.22, HBA 4, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)CSc2nc(N)cc(O)n2)C1
InChIKey: UHRWBDDUPLXXQE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.46, ALogP 2.86, HBA 7, HBD 2, PSA 98.33, QED 0.48
Compound (SMILES): CCc1c(C(=O)NN=C(S)NCC2CCCO2)csc1C
InChIKey: DLQDZSLVCDWDJQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 36946 nM (pChEMBL 4.429999828338623)
Descriptors: MW 327.48, ALogP 2.32, HBA 4, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)C)cc1-c1nc(O)c2c(n1)c(C(C)(C)C)nn2C
InChIKey: NSJUUISLFUSLML-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 433.53, ALogP 2.68, HBA 8, HBD 1, PSA 110.44, QED 0.66
Compound (SMILES): N#CC1=C(N)Oc2cc(Nc3ccccc3)ccc2C1c1ccncc1
InChIKey: QMFXULWHAVGSQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 340.39, ALogP 4.04, HBA 5, HBD 2, PSA 83.96, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1
InChIKey: OLTGLXCNKKJCPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.73, HBA 7, HBD 1, PSA 73.97, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)c(C)ccc4s3)cc2)CC1
InChIKey: RZEVTLSRXGMYAT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 517.63, ALogP 3.13, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): CC1CCC(Nc2nnnn2-c2ccccc2)CC1
InChIKey: WNZBDNRMNWAERN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.34, ALogP 2.65, HBA 5, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): CCOc1ccc(N2CC(=O)SC2=S)cc1
InChIKey: DYXMSIVRZLOBPT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 253.35, ALogP 2.45, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCc1c(-c2ccccc2)[nH]c2c(F)cc(F)cc12
InChIKey: OPNMQSFIGUSHDH-FQEVSTJZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.54, ALogP 3.15, HBA 4, HBD 4, PSA 135.59, QED 0.14
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2cc(Br)c(O)cc12
InChIKey: IHGRXBMSSFFTJL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.14, ALogP 3.12, HBA 3, HBD 2, PSA 62.32, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIKey: RNCHQAWWYPISEO-MDZDMXLPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.22, ALogP 5.15, HBA 2, HBD 3, PSA 53.16, QED 0.25
Compound (SMILES): COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1OC
InChIKey: XXBOUUDAEGAJES-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.42, ALogP 2.55, HBA 4, HBD 1, PSA 67.87, QED 0.79