lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)N1CCCCCC1
InChIKey: KNODUUNQICMABS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.55, ALogP 4.36, HBA 5, HBD 1, PSA 70.99, QED 0.38
Compound (SMILES): O=C(CSc1nc(-c2cccs2)nc2cc(=O)[nH]n12)Nc1cccc(C(F)(F)F)c1
InChIKey: STSOZUBIVHFPQS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.46, ALogP 3.9, HBA 7, HBD 2, PSA 92.15, QED 0.45
Compound (SMILES): c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
InChIKey: XAJKXTPKZFCYPN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.3, ALogP 2.33, HBA 3, HBD 3, PSA 69.39, QED 0.6
Compound (SMILES): COc1ccc(-c2[nH]c(C(=O)NCC3CCCO3)cc3c4ccccc4nc2-3)cc1
InChIKey: CLWNGCIQDFFMPZ-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 401.47, ALogP 4.25, HBA 4, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCc1ccccc1
InChIKey: MNWPALYLANMJBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.47, ALogP 1.78, HBA 4, HBD 1, PSA 71.41, QED 0.85
Compound (SMILES): CCCC(CCC)C(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: MYYHDBSLGBIFHG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.44, ALogP 4.55, HBA 4, HBD 1, PSA 59.29, QED 0.69
Compound (SMILES): Cc1cccc(Cn2c(SCc3ccc(C(=O)NCc4ccccc4F)cc3)nc3ccncc32)c1
InChIKey: HYKAZNICULKDPO-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 496.61, ALogP 6.15, HBA 5, HBD 1, PSA 59.81, QED 0.26
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: SSEVCSKBBSCXJL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.57, ALogP 2.56, HBA 5, HBD 2, PSA 77.57, QED 0.49
Compound (SMILES): c1cc2cc(-c3c(-c4ccc5c(c4)OCO5)noc3-c3ccsc3)ccc2[nH]1
InChIKey: VDUWUDNNQOTQJY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.43, ALogP 5.95, HBA 5, HBD 1, PSA 60.28, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(NCc2ccccc2)ncn1
InChIKey: QNRSMZYWJNJTBG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3cc(C)ccc3C)cc12
InChIKey: PSIOUUZVURZRPY-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 478.53, ALogP 4.58, HBA 7, HBD 0, PSA 106.78, QED 0.39
Compound (SMILES): CCC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1
InChIKey: ROADQKSVYADXFA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.44, ALogP 2.03, HBA 6, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): COc1cccc(C(=O)NC2=NC(c3ccccc3F)CC(=O)N2)c1
InChIKey: YGRAIPPZDDLBGU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.34, ALogP 2.18, HBA 4, HBD 2, PSA 79.79, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)c1
InChIKey: XRZVYKRSEVEIBR-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 411.53, ALogP 3.81, HBA 7, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): N#Cc1ccc(CN2CC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)cc1
InChIKey: AIUPYOCSLXREEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.44, ALogP 5.33, HBA 3, HBD 0, PSA 47.34, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1
InChIKey: UWPJLZPWTZHGRJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.56, ALogP 3.41, HBA 4, HBD 3, PSA 104.37, QED 0.5
Compound (SMILES): CC1=C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCCCC2)OC1=O
InChIKey: KEZPHDWTPLEKMC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 422.45, ALogP 3.93, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC
InChIKey: QEVHRUUCFGRFIF-KWTXYEQSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1
InChIKey: LSAVYSHQZNZNIP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.56, ALogP 5.08, HBA 5, HBD 1, PSA 58.12, QED 0.58
Compound (SMILES): CCCn1c(C)nc2c(N(CCOC)CCOC)nc(C)nc21
InChIKey: KPXMXMLOETTWAP-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.43, ALogP 1.95, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): CN1CCN(C(c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIKey: QOQJWBKETRHUSO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.93, ALogP 3.75, HBA 8, HBD 1, PSA 70.04, QED 0.53
Compound (SMILES): CCC1CN(S(=O)(=O)c2cc(-c3onc(C)c3C)ccc2C)c2cc(Cl)ccc2O1
InChIKey: GINGFBJRHKVCOH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.96, ALogP 5.29, HBA 5, HBD 0, PSA 72.64, QED 0.54
Compound (SMILES): C=C(C(=O)OCC)C(=O)c1ccccc1
InChIKey: LJYCJYJAOWYANE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 204.22, ALogP 1.99, HBA 3, HBD 0, PSA 43.37, QED 0.25
Compound (SMILES): Cc1cccc(-c2nc(CSCC(=O)NCCc3ccc(Cl)cc3)c(C)o2)c1
InChIKey: TUMCVGBVFAPJRF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.96, ALogP 5.2, HBA 4, HBD 1, PSA 55.13, QED 0.55
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)c3c([nH]c(C(=O)OC4CCC(C)CC4)c3C)C2)c1
InChIKey: LOMDEZWCJLALIB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 425.53, ALogP 4.99, HBA 5, HBD 1, PSA 77.62, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCCC3)n2)cc1OC
InChIKey: BIPNUGBRSNDGDD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.48, ALogP 4.28, HBA 6, HBD 0, PSA 64.55, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCc3cc(=O)n4ccsc4n3)cc2)cc1OC
InChIKey: AWUYZTYXIUHOJS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.48, ALogP 3.6, HBA 8, HBD 1, PSA 91.16, QED 0.48
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12
InChIKey: YRUHUJKWHCZMLT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.08, ALogP 5.25, HBA 5, HBD 1, PSA 68.78, QED 0.48
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1Cl
InChIKey: PXLLNLVLBZLNLA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.8, ALogP 2.94, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: RZGCHLZFOWWWRO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.48, ALogP 3.68, HBA 6, HBD 2, PSA 96.87, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O
InChIKey: WQBXAEONDGJYDP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 533.05, ALogP 5.34, HBA 6, HBD 1, PSA 83.36, QED 0.42
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(ccn3CC(=O)NCc3ccccc3F)c2)CC1
InChIKey: DKFYGIGWPZNESF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.54, ALogP 3.52, HBA 4, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2
InChIKey: LYANOAMTCWPTNZ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 35878 nM (pChEMBL 4.445000171661377)
Descriptors: MW 390.46, ALogP 2, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(c2ncnc3c2nc2n3CCCC2)CC1
InChIKey: PLVHQCKPXVXLOH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 382.9, ALogP 3.45, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CCCCOC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O
InChIKey: ZZVQGTCYFFGGQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.41, ALogP 2.86, HBA 7, HBD 0, PSA 74.08, QED 0.51
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: ORPRWHMHXGVLON-WOJGMQOQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.5, ALogP 5.47, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): O=C(NC1CCCC(C(F)(F)F)C1)c1ccc([N+](=O)[O-])o1
InChIKey: NUWMYORLVFUAAR-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  772.18 nM (pChEMBL 6.111999988555908)
Descriptors: MW 306.24, ALogP 3.04, HBA 4, HBD 1, PSA 85.38, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1
InChIKey: GUBJIHRDVOYSQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.51, ALogP 4.85, HBA 4, HBD 1, PSA 43.26, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)NCc3ccccc3Cl)c2)on1
InChIKey: OOQUIXUZTXMYJT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.9, ALogP 3.66, HBA 7, HBD 1, PSA 107.73, QED 0.52
Compound (SMILES): Cc1ccc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1
InChIKey: ZPMKEHVLWWGPII-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 337.47, ALogP 2.1, HBA 5, HBD 0, PSA 35.5, QED 0.86
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1
InChIKey: MXQLGVSBWQGWBA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.96, ALogP 3.53, HBA 4, HBD 2, PSA 99.34, QED 0.62
Compound (SMILES): COCC(C)Nc1ncnc2c1cnn2-c1cccc(Cl)c1
InChIKey: VQXIJGZLCZHHII-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.78, ALogP 2.92, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc2ccccc2o1
InChIKey: AVAMIFWRONKKKF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 6.93, HBA 4, HBD 1, PSA 68.27, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)c2c(Nc3ccc(OC)cc3OC)sc(C(=O)c3ccc(Cl)cc3)c2N)cc1
InChIKey: UADOBEQVXMMSRK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 552.05, ALogP 5.91, HBA 8, HBD 3, PSA 111.91, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2csnn2)cc1
InChIKey: LOBXYAQLNCFJME-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 262.29, ALogP 1.75, HBA 5, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIKey: JGKIKMOQVFURJD-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 399.45, ALogP 3.93, HBA 5, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1
InChIKey: FIJBVOFYGTWJKD-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 417.58, ALogP 3.79, HBA 4, HBD 0, PSA 62.62, QED 0.76
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cnn(-c3ccccc3Cl)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: FBROXDFLAQCHHU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 559.16, ALogP 4.4, HBA 7, HBD 1, PSA 82.94, QED 0.48
Compound (SMILES): FC(F)(F)c1cc(CN2CCCC3(CCNCC3)C2)cc(C(F)(F)F)c1
InChIKey: QSADEYQVTBQHEC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.38, ALogP 4.69, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): O=C(COCc1cc(-c2ccco2)on1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: IVLCMWZZCQOVAC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.29, ALogP 3.99, HBA 6, HBD 1, PSA 86.73, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl
InChIKey: RNVNSGWBFLPBTK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.91, ALogP 6.19, HBA 4, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1
InChIKey: ZVUVIXYJZPXLAC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 501.54, ALogP 4.16, HBA 6, HBD 1, PSA 105.25, QED 0.37
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C(=O)N(CC)CC)sc21
InChIKey: WKFFQJZCFGGGPF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 498.65, ALogP 3.49, HBA 7, HBD 0, PSA 84.62, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(C(=O)N3CC(C)Oc4ccc(Cl)cc43)CC2)cc1
InChIKey: DOKPPRTTXFXYNO-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 441.96, ALogP 4.38, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1Cl
InChIKey: ZDQOUCABAMKGNC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.96, ALogP 3.35, HBA 8, HBD 1, PSA 94.4, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C#N)c(SCC(=O)Nc3cccc(Cl)c3)nc(C)c2C(=O)Nc2ccccc2)cc1OC
InChIKey: DIOMCXHLUQSCCB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 573.07, ALogP 6.58, HBA 7, HBD 2, PSA 113.34, QED 0.22
Compound (SMILES): COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)OCO4)cc1
InChIKey: XXECGPPTLOFXBK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.54, ALogP 4.61, HBA 7, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc2ccccc2)c2cccnc2)cc1
InChIKey: UIMHMGWCQPTRDT-VLHYHCCQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 607.71, ALogP 5.28, HBA 7, HBD 3, PSA 126.85, QED 0.18
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1
InChIKey: MMXLEVZJONKLRG-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 307.38, ALogP 2.04, HBA 5, HBD 1, PSA 81.06, QED 0.88
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(OCc3ccccc3)nc21
InChIKey: HTKCRUOFIHOZFD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.41, ALogP 3.36, HBA 7, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)Cn2ccn(-c3ccc(F)cc3)c(=O)c2=O)cc1
InChIKey: MAVLRRITGPUNJN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.38, ALogP 1.76, HBA 5, HBD 1, PSA 73.1, QED 0.7
Compound (SMILES): NC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCCC2
InChIKey: HSRARMBRZVSSOZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.95, ALogP 3.18, HBA 5, HBD 2, PSA 106.33, QED 0.72
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: RCXPSSHWVSUMOX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.35, ALogP 1.37, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3nc(Nc4cccc(Cl)c4)cc(C)c3c2)cc1
InChIKey: PKVGLNWJACFVIJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.92, ALogP 6.13, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): O=C(Cn1c(SCc2cccc(F)c2)nc2cccnc21)Nc1ccc(F)c(Cl)c1
InChIKey: IVIGHKVTBFYCAH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.89, ALogP 5.29, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: CDXOGBULSUYVTK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: FUMKJLBIEXNDKD-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 453.55, ALogP 4.46, HBA 5, HBD 1, PSA 72.16, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C
InChIKey: LRQCPKVMHSTEDU-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 461.59, ALogP 5.9, HBA 6, HBD 1, PSA 73.22, QED 0.35
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Br)cc2F)sc2nc3c(cc12)N1CCC3CC1
InChIKey: ZIRBQISZVBJGEN-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 447.33, ALogP 4.73, HBA 5, HBD 2, PSA 71.25, QED 0.6
Compound (SMILES): Cc1cccc(Cc2c(C)nc3nc(SCc4ccccc4F)nn3c2C)c1
InChIKey: OURBQNSGAKPWNH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.5, ALogP 5.07, HBA 5, HBD 0, PSA 43.08, QED 0.44
Compound (SMILES): Oc1ccc2ccccc2c1/N=N/c1ccccc1
InChIKey: MRQIXHXHHPWVIL-ISLYRVAYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 248.29, ALogP 4.96, HBA 3, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): COc1cc(-c2noc(-c3ccc(NCc4ccco4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: ULHDPIMIOAWCGD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.42, ALogP 4.54, HBA 10, HBD 1, PSA 134.92, QED 0.28
Compound (SMILES): CCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIKey: BVAFNDSYOQCXIZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.88, ALogP 5.3, HBA 5, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Nc1ccc2snnc2c1
InChIKey: LBGFMKAKOZYCIK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.79, ALogP 4.3, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIKey: FJIIMBQHRVFSCE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.48, ALogP 3.57, HBA 4, HBD 1, PSA 83.55, QED 0.68
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc21)Nc1cccc(Cl)c1
InChIKey: PWRPTIYKKXODBP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.92, ALogP 3.5, HBA 5, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccc(OC)cc2)n(-c2ccccc2)n1
InChIKey: GNXMTOFIOIWQDV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.37, ALogP 3.28, HBA 7, HBD 0, PSA 79.65, QED 0.62
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)C/C=C\[C@@H](C)[C@@H](CO)OC
InChIKey: DFDWCNWYFBIXGM-BDTQGIJQSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.45, ALogP 0.99, HBA 6, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): COc1ccc(C)cc1NC(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: XLMSDAJUYIPJLL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.5, ALogP 3.41, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): C[C@@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O
InChIKey: SHIBSTMRCDJXLN-ZSSHBKQGSA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.52, ALogP 2.58, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2nsc3ccccc23)cc1
InChIKey: YNBQOBVVWQTXMV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.37, ALogP 2.91, HBA 4, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnc(Cl)c(Cl)c1
InChIKey: KZBRXYBRJHXPBT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.12, ALogP 3.37, HBA 4, HBD 1, PSA 60.45, QED 0.86