lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2noc(COc3ccc(Br)cc3C)n2)cc1OC
InChIKey: OPPJDRMBZGQYNQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.25, ALogP 4.4, HBA 6, HBD 0, PSA 66.61, QED 0.61
Compound (SMILES): Cl.O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1
InChIKey: XBFLNGSIHPIDJW-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  14200 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 473.62, ALogP 3.22, HBA 7, HBD 0, PSA 79.81, QED 0.47
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCc1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIKey: GANDNYSKIOQIIQ-TUYDOOLMSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 619.72, ALogP 3.55, HBA 9, HBD 1, PSA 124.01, QED 0.22
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: GLHTZJIOQVNEDB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.44, ALogP 3.41, HBA 8, HBD 0, PSA 93.69, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(OC)c1
InChIKey: GYQXFGXNHPKJIN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 467.47, ALogP 5.28, HBA 7, HBD 1, PSA 86.48, QED 0.26
Compound (SMILES): COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(Cc3cccc(F)c3)c2cc1OC
InChIKey: RGJKKBZGHPDYBO-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 435.43, ALogP 4.58, HBA 5, HBD 0, PSA 57.53, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIKey: TWWZXGJRLXUYAO-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 421.5, ALogP 3.86, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: BUAWUYUQLBPGDW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.39, ALogP 3.4, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cc1OCC
InChIKey: QMMBAMDVIXUGGI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.52, ALogP 4.66, HBA 6, HBD 1, PSA 98.08, QED 0.44
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(N(C)C)cc4)c3)cc(=O)oc2c1
InChIKey: OCJCDMHEKJJFGF-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 401.46, ALogP 5.21, HBA 5, HBD 0, PSA 51.91, QED 0.43
Compound (SMILES): Cc1nn(CCCC(=O)NCc2cccc(Cl)c2)c(=O)c2c1sc1ccccc12
InChIKey: BRGMONNPUXRDER-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 425.94, ALogP 4.67, HBA 5, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCN(C(C)C)C(C)C)nc(C)nc21
InChIKey: TZZAJBPMSURUIN-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 412.56, ALogP 4.88, HBA 6, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cn4c(C)csc4n3)cc2)cc1
InChIKey: HUQUIGKEOFXFNZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.52, ALogP 4.13, HBA 6, HBD 2, PSA 92.57, QED 0.5
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: LEJBBSOMHYOINR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.35, ALogP 1.81, HBA 5, HBD 0, PSA 62.47, QED 0.85
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIKey: RNMRGANZVBHVIZ-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 467.48, ALogP 1.18, HBA 7, HBD 2, PSA 141.96, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1
InChIKey: ZDZJNENTJSSSPZ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 404.49, ALogP 5.62, HBA 5, HBD 1, PSA 60.45, QED 0.45
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: OULWOPRNRGKOBX-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.37, ALogP 2.04, HBA 7, HBD 0, PSA 79.13, QED 0.72
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(OC)c(O)c2)c2cccnc2)cc1
InChIKey: YKQVSJVHKDSNFB-ZHMXXAEMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 609.68, ALogP 5.59, HBA 8, HBD 3, PSA 136.08, QED 0.18
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: YMTUFCXNPBMDFD-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.57, ALogP 2.83, HBA 5, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): COCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: UKPVXVFRQUAMTK-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 = 562341.3 nM (pChEMBL 3.25)
Descriptors: MW 397.45, ALogP -0.04, HBA 6, HBD 1, PSA 105.25, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: YOZOMQBSGMTMOH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC1CCCCC1
InChIKey: TZMVWPYJEOAJFE-DHZHZOJOSA-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 311.36, ALogP 4.6, HBA 4, HBD 1, PSA 61.85, QED 0.9
Compound (SMILES): Cc1ccc2sc(N(Cc3cccnc3)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1C
InChIKey: PBGDRTYLYPLGRG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.6, ALogP 4.71, HBA 6, HBD 0, PSA 80.23, QED 0.4
Compound (SMILES): CCCc1cc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)no1
InChIKey: HYPAVKRMZIXUMA-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.3, ALogP 5.05, HBA 5, HBD 1, PSA 72.95, QED 0.62
Compound (SMILES): CCCCC(=O)Nc1ccc(OCc2cc(=O)n3c(C)csc3n2)cc1
InChIKey: VSNFLPZFKZUPNS-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.46, ALogP 3.77, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): c1ccc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: IGCGUEWRPBJQQD-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.36, ALogP 4.16, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3sccc32)c1
InChIKey: QXOOBLJGRWSYFB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.56, ALogP 2.23, HBA 8, HBD 2, PSA 111.43, QED 0.37
Compound (SMILES): CN1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1.Cl
InChIKey: WHOPPDCRGIMQOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  48194 nM (pChEMBL 4.316999912261963)
Descriptors: MW 311.41, ALogP 2.79, HBA 4, HBD 1, PSA 56.13, QED 0.95
Compound (SMILES): Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: WSLTYZVXORBNLB-SXOMAYOGSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: DEQITUUQPICUMR-MCESOPIDSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)CN1C(=O)CC(c2ccc(C)c(C)c2)=Nc2ccccc21
InChIKey: ZNHKHPQHPINTLR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.5, ALogP 4.81, HBA 4, HBD 1, PSA 71, QED 0.64
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1
InChIKey: HVQIOUZHFPJRMM-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 358.49, ALogP 4.9, HBA 2, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): CCOc1ccc(C2=C(C(C)=O)Sc3nnc(C)n3N2C(C)=O)cc1
InChIKey: NSTFWSRQFHWBEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.53, HBA 7, HBD 0, PSA 77.32, QED 0.84
Compound (SMILES): C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
InChIKey: YSGTUODINYYFMP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 358.42, ALogP 2.32, HBA 5, HBD 0, PSA 76.45, QED 0.61
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: WXTOAZQBWHSIQN-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.25, ALogP 2.64, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): C[C@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: OMFXVFTZEKFJBZ-KRGAXNBZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.47, ALogP 2.67, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: DNALVIRHKSVJHJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.31, ALogP 4.77, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)c1OC
InChIKey: XCNZHRGMWZSIBC-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 544.01, ALogP 5.73, HBA 7, HBD 3, PSA 106.51, QED 0.27
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1
InChIKey: BVSUHJNFENPVAJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.06, ALogP 6.36, HBA 3, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2noc3ccccc23)cc1
InChIKey: VNHGFVBTJPVUHY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.27, ALogP 3.09, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCN(CCn4ccnc4)CC3)nc(C)nc21
InChIKey: AFJLUOMRJGCNEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 448.55, ALogP 3.37, HBA 8, HBD 0, PSA 67.9, QED 0.43
Compound (SMILES): CCCCCS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: QKVHWVMYGDISMJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.58, ALogP 4.51, HBA 7, HBD 0, PSA 94.31, QED 0.48
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIKey: IRQFKAYTKVGLSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.54, ALogP 4.17, HBA 6, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCOc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)ccc1F
InChIKey: LCQWHJBMDWSTGQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.48, ALogP 3.84, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): Nc1ccc(C#Cc2ccc3c(=O)c4ccccc4oc3c2)cc1
InChIKey: HJSDRHWGLCYPPQ-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 311.34, ALogP 3.93, HBA 3, HBD 1, PSA 56.23, QED 0.3
Compound (SMILES): COc1ccccc1-c1cncnc1NCCN1CCOCC1
InChIKey: OPVYXLGDTLRIDN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.39, ALogP 1.9, HBA 6, HBD 1, PSA 59.51, QED 0.88
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)cc1OC
InChIKey: WRLBZPWGRATTJG-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 574.63, ALogP 4.81, HBA 6, HBD 1, PSA 102.01, QED 0.32
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)c1
InChIKey: XATBHZORXGHAMN-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.96, ALogP 4.6, HBA 4, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2c(/N=N\c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
InChIKey: GDHWAXDSTKHEAZ-DQRAZIAOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.41, ALogP 4.97, HBA 8, HBD 3, PSA 162.69, QED 0.17
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: GCCBQBDBZBWJBR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.87, ALogP 3.73, HBA 7, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: KYLRTXQPNKQOAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.43, ALogP 2.08, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1OCC
InChIKey: WQSQFHNGXIHOFW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 451.52, ALogP 2.54, HBA 5, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: MXRRRHLOBKCNDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.43, ALogP 4.84, HBA 5, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: MRHVDNSGLUAOGC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.42, ALogP 5.63, HBA 2, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)[O-])CC[C@@]4(C)[C@H]3CC[C@]21C.[Na+]
InChIKey: QQVJEIZJHDPTSH-UQXHHSMGSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): COc1ccc2c(c1)OC1(O)COc3cc(OC)c(OC)cc3C1=C2
InChIKey: WEJZLJFKUYPPDV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.35, ALogP 2.73, HBA 6, HBD 1, PSA 66.38, QED 0.93
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: QZLIDEBYPOWTHS-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 539.64, ALogP 3.02, HBA 8, HBD 2, PSA 144.58, QED 0.38
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIKey: HLNIWZSENNIGEJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.54, ALogP 3.65, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc(OC)c1OC
InChIKey: UZRJRZXGUYBCGF-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 431.44, ALogP 3.18, HBA 8, HBD 2, PSA 112.55, QED 0.69
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1
InChIKey: LXVJSAUZIZXMTA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  6205.06 nM (pChEMBL 5.206999778747559)
Descriptors: MW 424.5, ALogP 3.71, HBA 5, HBD 2, PSA 118.57, QED 0.52
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(OC)c1O
InChIKey: XNVQAICAHZDMGD-QPEQYQDCSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.78, ALogP 2.52, HBA 5, HBD 2, PSA 88.1, QED 0.63
Compound (SMILES): CCOc1c(Cl)cc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1Cl
InChIKey: WFPYRKJDBORZLX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.36, ALogP 5.89, HBA 4, HBD 0, PSA 45.92, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1c(F)cccc1F
InChIKey: BMFPNOIAOGDDNS-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 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: NLTOTXGRLOTCAI-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 478.5, ALogP 4.83, HBA 6, HBD 1, PSA 84.42, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3cccc(C)c3)[nH]c2-c2ccccc2)cc1OC
InChIKey: IMGZMRJJGDNWCY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.57, ALogP 5.8, HBA 5, HBD 2, PSA 76.24, QED 0.33
Compound (SMILES): COCCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1
InChIKey: YHKGDZBNDTWIBK-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 474.03, ALogP 4.41, HBA 5, HBD 1, PSA 63.57, QED 0.49
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XFAPDRSXCSXWBJ-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 491.97, ALogP 3.71, HBA 6, HBD 0, PSA 83.72, QED 0.52
Compound (SMILES): COc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2C)cc1
InChIKey: DVITUKJKEPTQAE-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 387.48, ALogP 5.04, HBA 5, HBD 1, PSA 48.31, QED 0.46
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(OC)nc32)cc1
InChIKey: JEURQJHCDAVPKS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.43, ALogP 2.98, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): O=c1[nH]c2ccc(NCc3ccc(-c4ccc(Cl)cc4)o3)cc2[nH]1
InChIKey: KKMLQLYDCYSQHK-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 339.78, ALogP 4.38, HBA 3, HBD 3, PSA 73.82, QED 0.52
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ccccn12
InChIKey: MJCOHADBDGBZFS-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 384.48, ALogP 4.89, HBA 5, HBD 1, PSA 41.8, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: ZHKCBJBORAYSKM-FQEVSTJZSA-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 462.55, ALogP 3.36, HBA 5, HBD 2, PSA 104.39, QED 0.5
Compound (SMILES): C=Cc1ccc(Cn2c(C(=O)O)c(CNCCc3ccccc3)c3ccc(C)cc32)cc1
InChIKey: YQRIMCPIAJCSLL-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 424.54, ALogP 5.67, HBA 3, HBD 2, PSA 54.26, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)c(F)c3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: ZOYCSVGGRWJFHW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.48, ALogP 2.63, HBA 8, HBD 1, PSA 90.92, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2
InChIKey: RTPYAYZJNPZZRF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.95, ALogP 5.71, HBA 3, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: CGOJRSNCZAYQKU-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 393.36, ALogP 1.91, HBA 7, HBD 2, PSA 134.59, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F
InChIKey: AKOOSRNDNZPJNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.32, ALogP 4.06, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(C)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: IVLYTCLGHVRWSZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 507.49, ALogP 8.3, HBA 5, HBD 1, PSA 42.74, QED 0.25
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCc3ccccc3)c3ccccc3n2)c(OC)c1
InChIKey: ZTCVBIFCUAGQDW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 4.93, HBA 5, HBD 2, PSA 72.48, QED 0.45
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(C)c3n2)cc1
InChIKey: NJUYHMXBEYPWAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.28, ALogP 1.52, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: WFYXPUYYGUVNTK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.4, ALogP 1.48, HBA 8, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)N2CC3(CCN(C(=O)c4ccncc4)CC3)C2)cc1
InChIKey: MWISQAMLADFEOT-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 380.45, ALogP 2.86, HBA 4, HBD 1, PSA 74.77, QED 0.89
Compound (SMILES): CCOC(=O)C1CCN(C(c2ccc(OCC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: BPTUIAAYYSILSC-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 472.58, ALogP 3.27, HBA 8, HBD 1, PSA 90.23, QED 0.53
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc21
InChIKey: VYJOLWFXNVTLDR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.87, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: HNJZOGFNIKJSGL-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 290.28, ALogP 1.11, HBA 4, HBD 4, PSA 116.08, QED 0.67
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)COC(=O)C/C=C\[C@@H]1C
InChIKey: KBHPPKYRDDJVFM-CYJLBHOESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.51, ALogP 2.46, HBA 8, HBD 0, PSA 97.36, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: VIDXMRPJCAWBAA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.54, ALogP 4.72, HBA 9, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)sc2c1
InChIKey: LRSFCJAFQIYEMJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5806 nM (pChEMBL 5.239999771118164)
Descriptors: MW 388.41, ALogP 2.77, HBA 8, HBD 0, PSA 101.95, QED 0.5
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)cc1
InChIKey: DAYMJKUSKYBLLN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.49, ALogP 4.89, HBA 4, HBD 1, PSA 72.2, QED 0.66