lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNc2ccc(C)c(C)c2)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: ATLDFYWGIXQEKN-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 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CCCCSc1nnc(-c2ccc(OC)cc2)n1C
InChIKey: BEZMPZHXXHOHJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.39, ALogP 3.38, HBA 5, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): CCc1c(C)sc(N=C(S)Nc2nc(C)cc(C)n2)c1C(=O)OC
InChIKey: DSEPPZYBGDBBPB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2231 nM (pChEMBL 5.650000095367432)
Descriptors: MW 364.5, ALogP 3.84, HBA 6, HBD 2, PSA 76.47, QED 0.37
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCc1ccccc1Cl
InChIKey: BVWALFQDVGJGJD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.72, ALogP 4.07, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1C
InChIKey: HNPRPWPPVORLIW-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 308.34, ALogP 3.92, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): CN(C)c1nc(-c2ccccc2)[n+](C)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YQGBAIVVBRFNEX-UHFFFAOYSA-M
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 220.32, ALogP 1.7, HBA 3, HBD 0, PSA 20.01, QED 0.72
Compound (SMILES): COc1cc2[nH]c(=S)n(Cc3cccs3)c(=O)c2cc1OC
InChIKey: NEUVUQRWRMSZGA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.42, ALogP 3.19, HBA 6, HBD 1, PSA 56.25, QED 0.74
Compound (SMILES): CS/C(=C/[N+](=O)[O-])Nc1cccc2c1C(C)CC2(C)C
InChIKey: LMVJJGSHPBUEIV-UKTHLTGXSA-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 292.4, ALogP 4.32, HBA 4, HBD 1, PSA 55.17, QED 0.66
Compound (SMILES): CN(C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C1CCCCC1
InChIKey: CTPUDQBPIDOVKP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.41, ALogP 4.79, HBA 4, HBD 0, PSA 72.68, QED 0.57
Compound (SMILES): Cc1ccc(NC2=NC(=O)CC(C(=O)Nc3ccc4c(c3)OCO4)S2)cc1
InChIKey: HQOKUUFJPOZXDV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.43, ALogP 3.16, HBA 6, HBD 2, PSA 89.02, QED 0.85
Compound (SMILES): COc1ccc(NC2C=CS(=O)(=O)C2)c(OC)c1
InChIKey: PJXUDJKSCGWTDB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.32, ALogP 1.43, HBA 5, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccncc2)o1
InChIKey: GBGSFSOAHHTBRH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.29, ALogP 1.79, HBA 7, HBD 0, PSA 78.11, QED 0.6
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(F)cc1
InChIKey: FSAQWXZVBNUNSU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.33, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)cc1
InChIKey: YKBLDDNXYPBYPT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 459.58, ALogP 4.71, HBA 7, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): COC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F
InChIKey: MXHZPMJKPTYEAE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 562.48, ALogP 3.3, HBA 10, HBD 2, PSA 157.6, QED 0.14
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: XPAOUFKLYQQJKR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.16, ALogP 3.8, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): Cc1nc2c(C(=O)NCCc3ccccc3Cl)cnn2c(O)c1Cl
InChIKey: VWEDTPBKUJYEHA-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 365.22, ALogP 3.02, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C3CC=CCC3C2=O)c(C)n1-c1ccccc1
InChIKey: LOWWUGJFIKLJBS-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 362.43, ALogP 3.23, HBA 4, HBD 0, PSA 59.38, QED 0.48
Compound (SMILES): O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCc2ccccc2C1
InChIKey: SARNMBSCBINKFU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.52, ALogP 3.13, HBA 6, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): Cn1c(Cn2cnc3ccccc32)nc2ccccc21
InChIKey: JZUUGEDUIPRGQI-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 262.32, ALogP 2.97, HBA 4, HBD 0, PSA 35.64, QED 0.56
Compound (SMILES): Cc1cccc(-c2nnc(SCc3ccccc3)o2)c1
InChIKey: WOBDITFXXDFSMS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1C
InChIKey: DIZPSQDTBTVPMP-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 336.35, ALogP 3.65, HBA 5, HBD 1, PSA 90.06, QED 0.58
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1
InChIKey: MBARLIANCJKEAH-CJLVFECKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.49, ALogP 5.46, HBA 4, HBD 1, PSA 70.71, QED 0.32
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O
InChIKey: KXSZSABXZNPBQV-IZZDOVSWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3534.2 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.36, ALogP 3.98, HBA 7, HBD 1, PSA 109.28, QED 0.43
Compound (SMILES): COC(=O)c1cc(CSc2nc3ccccc3[nH]2)oc1C
InChIKey: SCILOYVDEOLWKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.36, ALogP 3.54, HBA 5, HBD 1, PSA 68.12, QED 0.59
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: MQNUUTHVADAYJF-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 461.91, ALogP 2.59, HBA 7, HBD 2, PSA 117.05, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(CSCCOc3ccc(Cl)cc3)s2)cc1
InChIKey: AYDOQZYUYIMJKI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.97, ALogP 5.46, HBA 6, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): Cc1nn(C)cc1-c1nnc(S)n1-c1ccc(Cl)cc1
InChIKey: OHUIDCWVRWANQZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 305.79, ALogP 2.92, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccco1
InChIKey: KXOCFNLXACBBKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.81, ALogP 4.64, HBA 5, HBD 0, PSA 43.85, QED 0.64
Compound (SMILES): CN1/C(=C\C=C2/SC(=S)N(CC(=O)O)C2=O)C(C)(C)c2ccccc21
InChIKey: WOANOBPXYMWGAU-QKPPEBSVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.49, ALogP 3.13, HBA 5, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(NC(=O)/C=C/c3ccco3)c2)cc1C
InChIKey: QNTRCCZGGDFCKC-ZHACJKMWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.41, ALogP 4.8, HBA 3, HBD 2, PSA 71.34, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c(OC)c1
InChIKey: VHGRKJFEYYBBLR-FNORWQNLSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.31, ALogP 2.57, HBA 6, HBD 1, PSA 85.97, QED 0.67
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(C)C2)o1
InChIKey: KVUFYRDYZXBVAH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.58, ALogP 3.92, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1.Cl
InChIKey: USWOJBAOURVKJW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 475.01, ALogP 4.3, HBA 5, HBD 2, PSA 90.65, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1OCc1cc(F)cc(F)c1
InChIKey: OVHKSUOTLBQGSO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.36, ALogP 4.58, HBA 4, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): Sc1nnc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1
InChIKey: NZNVJIVQSTURJS-LSDHHAIUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.4, ALogP 3.83, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: WRUFFKUWLVOTDP-RDJZCZTQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.57, ALogP 2.55, HBA 7, HBD 3, PSA 139.48, QED 0.49
Compound (SMILES): N#Cc1ccccc1NC(=O)C1SC(Nc2ccccc2)=C(C(=O)Nc2ccc(Cl)cc2)C1=N
InChIKey: QKSRFKFARBTTIZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.97, ALogP 5.25, HBA 6, HBD 4, PSA 117.87, QED 0.38
Compound (SMILES): Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: XPZDEGLEXUALLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.4, ALogP 3.96, HBA 6, HBD 0, PSA 73.48, QED 0.63
Compound (SMILES): CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C
InChIKey: AXOYUZKHFGVBJR-QFIPXVFZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 528.63, ALogP 2.24, HBA 9, HBD 1, PSA 148.39, QED 0.26
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: MHGCZFJPLAZOGN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.51, ALogP 1.38, HBA 6, HBD 2, PSA 96.43, QED 0.52
Compound (SMILES): CC(C)CNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: XUFHPVOYIZCZRZ-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 315.37, ALogP 2.43, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1cc(SCC(=O)NC(=O)NCc2ccco2)nc2c(C)cccc12
InChIKey: RPDBDTFVNNJRRO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.45, ALogP 3.56, HBA 5, HBD 2, PSA 84.23, QED 0.67
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: YBDJXIBCMORRIJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1ccc(C(C)n2cc(C(=O)NCc3ccncc3)nn2)cc1
InChIKey: QJEDXSCCONJFDR-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 321.38, ALogP 2.52, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N=C(S)N2CCN(C(S)=Nc3ccc(C(C)=O)cc3)C(C)C2)cc1
InChIKey: ZKYXVFYXPUCHBK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.62, ALogP 4.63, HBA 4, HBD 2, PSA 65.34, QED 0.31
Compound (SMILES): COc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: CJFZFJAKMPPPFA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 306.28, ALogP 0.94, HBA 9, HBD 3, PSA 135.33, QED 0.5
Compound (SMILES): Cc1cccc(-n2cc(-c3ccccc3)nc2S)c1
InChIKey: UUHLWJROIFBMHE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.37, ALogP 4.14, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): COc1cccc(-c2nc(=S)c3c(n2CCCO)CCCC3)c1
InChIKey: ATKNXCHQVTYOQC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 330.45, ALogP 3.55, HBA 5, HBD 1, PSA 47.28, QED 0.85
Compound (SMILES): C=CCN1C(=O)/C(=C/Nc2c(OC)cccc2[N+](=O)[O-])C(=O)N(CCCC)C1=O
InChIKey: NFDRUDSGXYHULL-SEYXRHQNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.41, ALogP 2.68, HBA 7, HBD 1, PSA 122.09, QED 0.22
Compound (SMILES): CCCCCCCC(=O)NC(Oc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
InChIKey: BEXLFTDRQVAYSB-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 411.71, ALogP 5.15, HBA 4, HBD 1, PSA 81.47, QED 0.19
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)OCCO2
InChIKey: AUKPYRVZNVVCSP-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 354.36, ALogP 1.2, HBA 5, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): CSc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: MEGMQDFMBSYSKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.51, ALogP 3.83, HBA 6, HBD 1, PSA 72.24, QED 0.44
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CCNS(=O)(=O)c3ccccc3)cc12
InChIKey: QABPFBPAPADDSE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.45, ALogP 3.08, HBA 4, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2nccc(-c3cccs3)n2)cc1
InChIKey: FVTGLNWXLAYOKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.37, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C)n1C
InChIKey: DTNWQMHRHIVGGR-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  11948 nM (pChEMBL 4.922999858856201)
Descriptors: MW 321.36, ALogP 2.07, HBA 7, HBD 1, PSA 102.95, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: YWCFGOMDCLQCBM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.19, ALogP 2.78, HBA 5, HBD 1, PSA 81.06, QED 0.84
Compound (SMILES): COCCN1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: FBXCANGVJBRBNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.52, ALogP 3.97, HBA 6, HBD 0, PSA 45.9, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: YIXNDGXSKXLYSV-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 350.87, ALogP 2.85, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1nc(N)sc1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: CXQQIYUROQSAER-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.4, ALogP 3.25, HBA 8, HBD 1, PSA 90.56, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: ASUAGIXEXGHGIC-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.43, ALogP 2.77, HBA 7, HBD 2, PSA 109.86, QED 0.48
Compound (SMILES): CC1CCc2c(nc3ncnn3c2N2CCN(c3ccccc3)CC2)C1
InChIKey: ABTCYNYOITVVPR-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 348.45, ALogP 2.58, HBA 6, HBD 0, PSA 49.56, QED 0.71
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: MNENWSCSJJXCNS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.92, ALogP 6.89, HBA 4, HBD 2, PSA 62.24, QED 0.15
Compound (SMILES): N#C/C(=C\c1cccc(O)c1)c1nc2ccccc2o1
InChIKey: NZXIRCJNJLZLFX-XYOKQWHBSA-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 262.27, ALogP 3.6, HBA 4, HBD 1, PSA 70.05, QED 0.72
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIKey: DHIZZSAMDYNESV-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 370.43, ALogP 2.43, HBA 5, HBD 1, PSA 78.72, QED 0.51
Compound (SMILES): CCOC(=O)CCCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIKey: SMIPMVPBCNDYAV-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 438.43, ALogP 4.8, HBA 7, HBD 0, PSA 81.44, QED 0.35
Compound (SMILES): CCCCN=C(S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: YFBXBGBMQKLKQL-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 355.53, ALogP 5.77, HBA 3, HBD 2, PSA 37.28, QED 0.26
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c1
InChIKey: WVQYDENZHZNGRL-FMIVXFBMSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.61, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CN=C(S)N1N=C(c2ccc(C)cc2)CC1c1ccc(N(C)C)cc1
InChIKey: DRGNTWYQJADYTL-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 352.51, ALogP 4.13, HBA 3, HBD 1, PSA 31.2, QED 0.51
Compound (SMILES): CSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: MUQQAMPVUMLYOY-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 406.53, ALogP 2.64, HBA 6, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): CCn1nc(NC(=O)c2ccncc2)c2cc3cccc(C)c3nc21
InChIKey: YSTONNYVRAMSKA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)c2csnn2)cc1
InChIKey: SSTVGVDKQUQFRJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.46, ALogP 2.64, HBA 6, HBD 1, PSA 84.42, QED 0.61
Compound (SMILES): Cc1cc(C)nc(SC2c3cccc4cccc(c34)C2NS(=O)(=O)c2ccccc2)n1
InChIKey: FBSDGWKMSGQFEF-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 447.59, ALogP 5.11, HBA 5, HBD 1, PSA 71.95, QED 0.43
Compound (SMILES): CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: MAWOPMMGPNIJCZ-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 364.36, ALogP 3.61, HBA 7, HBD 0, PSA 103.65, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1
InChIKey: ZPSHIYRNJIHLGR-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 449.6, ALogP 2.51, HBA 6, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): CN(CC(=O)ONC(=N)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIKey: VTXTWAVFVWJARD-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 392.39, ALogP 1.29, HBA 7, HBD 2, PSA 142.7, QED 0.33
Compound (SMILES): CC1CN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC(C)O1
InChIKey: PIWVNPGBSDWNSM-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 347.42, ALogP 3.9, HBA 5, HBD 0, PSA 62.29, QED 0.72
Compound (SMILES): CCCCc1nc(CN2CCCC(C(=O)c3ccc(SC)cc3)C2)c[nH]1
InChIKey: CVCSSKHCCICILT-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 371.55, ALogP 4.57, HBA 4, HBD 1, PSA 48.99, QED 0.55
Compound (SMILES): COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
InChIKey: XAMMPWCWBWFWBZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.44, ALogP 2.91, HBA 7, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(C)cc3)nc2SCC(=O)NC2CCCC2)cc1
InChIKey: FRLHKLLAXAUVIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.57, ALogP 5.21, HBA 4, HBD 2, PSA 67.01, QED 0.51
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccccc1F
InChIKey: ZPZAKSKIRBLEKV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.46, ALogP 4.07, HBA 6, HBD 2, PSA 98.97, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIKey: SGIXCFVXINMUCJ-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 371.86, ALogP 4.97, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccco1
InChIKey: RPPQDHJCVZGLIU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.37, ALogP 2.84, HBA 5, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): N#Cc1c(Cl)nsc1NC(=O)c1ccccc1
InChIKey: TXHCVDNWWWKMRH-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 263.71, ALogP 2.92, HBA 4, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: HCMDFFYCXMXLAI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.53, ALogP 3.44, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1ccc2ccccc2c1
InChIKey: OQVHGKILKGMIEL-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 381.48, ALogP 4.13, HBA 5, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cnn(-c2ccccc2)c1
InChIKey: CRZXMQKJAYTOIZ-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.38, ALogP 2.53, HBA 5, HBD 1, PSA 84.3, QED 0.56