lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: LXRSEFMZKGEYOH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.99, ALogP 5.54, HBA 7, HBD 2, PSA 99.14, QED 0.3
Compound (SMILES): C=CCc1ccccc1OCC(O)CN[C@]1(C)CCC[C@H](C(C)(C)NC(=O)CBr)C1
InChIKey: RTYBGDQNUBLFSW-XIJGOZNCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 20749.1 nM (pChEMBL 4.679999828338623)
Descriptors: MW 481.48, ALogP 3.98, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OC)c3OC)n2)cc1
InChIKey: IGVGWCLHRZGTIV-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 312.33, ALogP 3.43, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O
InChIKey: LTKVFMLMEYCWMK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: FFHFOLPQDRCDSM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.55, ALogP 2.62, HBA 7, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): Clc1ccc(CN2CCCN(Cc3ccc(Cl)cc3)C2c2cc3ccccc3c3ccccc23)cc1
InChIKey: ILRCCCMLZKMQGT-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.5, ALogP 8.71, HBA 2, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)c1
InChIKey: CZVUUUKKWCZOGO-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 362.46, ALogP 4.42, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1
InChIKey: LOVOQJYZAQDGKY-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 375.36, ALogP 0.6, HBA 6, HBD 3, PSA 134.58, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: ZPHJORCZYCTRAW-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 402.41, ALogP 4.46, HBA 5, HBD 2, PSA 110.15, QED 0.37
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccccc1
InChIKey: ZGYRGRPALXURFX-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 289.34, ALogP 3.31, HBA 4, HBD 2, PSA 72.52, QED 0.59
Compound (SMILES): Clc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1Cl
InChIKey: MIKNQTKUGWCJQH-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 331.25, ALogP 5.03, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: VMJJOVWUTRAGAS-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 419.87, ALogP 3.33, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3c[nH]c4ccccc34)C2=O)cc1
InChIKey: REVCJKXWFYDMKV-GZTJUZNOSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 375.38, ALogP 3.23, HBA 4, HBD 2, PSA 91.5, QED 0.54
Compound (SMILES): COc1cc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
InChIKey: DUJFBAAKSXBINP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 6567.27 nM (pChEMBL 5.179999828338623)
Descriptors: MW 573.64, ALogP 5.65, HBA 8, HBD 0, PSA 96.67, QED 0.22
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)C=C[C@@H]1OC(C)=O
InChIKey: FXXNVXVAEKLNDS-GOGAFMJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.55, ALogP 4.54, HBA 9, HBD 0, PSA 109.45, QED 0.22
Compound (SMILES): CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCNCC1
InChIKey: OYNKLJWZPHDEGJ-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 420, ALogP 4.68, HBA 4, HBD 2, PSA 62.72, QED 0.54
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.O.O
InChIKey: SRRPEXWCHWWJOC-MZGRFTCRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): COc1cc(NC(=O)NCC2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC
InChIKey: VZAHLDHTYKUMKV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 447.96, ALogP 4.4, HBA 5, HBD 2, PSA 72.06, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cnc(N3CCOCC3)c3ccccc23)CC1
InChIKey: UPBSPOIPBBRZET-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 450.97, ALogP 4, HBA 5, HBD 0, PSA 48.91, 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-GVILULPJSA-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 390.52, ALogP 2.58, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CC(C)(C)C1CCc2oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc3c2C1
InChIKey: DYLVBTQTDUBMIS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.52, ALogP 5.08, HBA 4, HBD 2, PSA 96.61, QED 0.6
Compound (SMILES): COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccccc4Cl)ccc3n2)cc1
InChIKey: IFABTLGWTBERDX-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 417.9, ALogP 6.2, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): CN1CCc2cc3c(cc2[C@@H]1O)OCO3
InChIKey: YOJQZPVUNUQTDF-NSHDSACASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 207.23, ALogP 0.89, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2)c1
InChIKey: UCXCRDPOWBLPHN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2cccnc2O)cc1
InChIKey: YMXPGZWXEOXPLM-PFONDFGASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.29, ALogP 1.85, HBA 6, HBD 2, PSA 118, QED 0.83
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@@H]1C(=O)c2ccccc2C(=O)[C@@H]1C
InChIKey: JKOZDGHYJBZMGU-MVFADMRVSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.68, ALogP 8.85, HBA 2, HBD 0, PSA 34.14, QED 0.32
Compound (SMILES): CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: IVOGNGTWIAHILF-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 8243 nM (pChEMBL 5.079999923706055)
Descriptors: MW 240.26, ALogP 2.04, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1.CS(=O)(=O)O
InChIKey: DNTNDFLIKUKKOC-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant kallikrein 7 (23 to 252 residues) using MCA-RPKPVE-Nval-WRK(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1OC
InChIKey: JYUZMLYVLMBHFA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.45, ALogP 2.63, HBA 6, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: BMMHBSOMJGUCFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 420.44, ALogP 1.7, HBA 7, HBD 1, PSA 103.4, QED 0.79
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C)c3n2)cc1
InChIKey: RFXFJKKRUYLVJM-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 413.44, ALogP 3.68, HBA 8, HBD 0, PSA 84.06, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1Cl
InChIKey: YNMKSINSZKOYGC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.95, ALogP 5.45, HBA 5, HBD 2, PSA 77.24, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)c1cnc(SCC(=O)NCC2CCCO2)n(C)c1=O
InChIKey: PGSUIOWXYIBKGQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9194 nM (pChEMBL 5.039999961853027)
Descriptors: MW 432.5, ALogP 1.43, HBA 8, HBD 2, PSA 111.55, QED 0.48
Compound (SMILES): COc1ccc(N(Cc2ccccc2)C(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1
InChIKey: YILZIKMESLLXTA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.9, ALogP 3.39, HBA 6, HBD 0, PSA 89.46, QED 0.56
Compound (SMILES): Clc1cccc(/C=N\C=N/c2cccc(Cl)c2)c1
InChIKey: IVDUVYRBLGSJAO-XFQWXJFMSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.15, ALogP 4.77, HBA 1, HBD 0, PSA 24.72, QED 0.57
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: HZELEIZOMUUMNW-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.41, ALogP 1.94, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O
InChIKey: AFQUPAGSIINWCQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): CC(C)NC(=O)N1CC[C@@]2(CCCN(S(C)(=O)=O)C2)C1
InChIKey: BEJUIUSGRZJQQS-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.43, ALogP 0.85, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): Cl.O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: OQZQSRICUOWBLW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCN(c2ccccc2F)CC1
InChIKey: MCPIAWHROAFKEV-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 427.55, ALogP 4.24, HBA 4, HBD 0, PSA 52.98, QED 0.74
Compound (SMILES): CCOc1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIKey: USSCZTVZGCUUCJ-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 410.9, ALogP 3.76, HBA 6, HBD 1, PSA 85.36, QED 0.67
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1
InChIKey: PAGVDJVJOBWCTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.41, ALogP 1.95, HBA 7, HBD 0, PSA 87.7, QED 0.68
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1
InChIKey: QDBVSOZTVKXUES-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of human TET3 catalytic domain (E824 to I1795 residues) expressed in mammalian cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.43, ALogP 3.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C(O)c1cccc(/N=N\c2c(S(=O)(=O)O)ccc3c2C(=O)c2ccccc2C3=O)c1O
InChIKey: SGZIPXUJJLQYDT-FCQUAONHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.4, ALogP 3.53, HBA 8, HBD 3, PSA 170.76, QED 0.31
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: YYFPRONJEYGQND-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.78, ALogP 3.69, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: UEGIMWFULJHODD-LJQANCHMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.46, ALogP 3.83, HBA 8, HBD 0, PSA 88.36, QED 0.46
Compound (SMILES): Cc1ccnc(NC(=O)c2cccs2)c1
InChIKey: XEOAOYBSEQTULG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCCCc1c(O)cc(-c2cccnc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: FENQSZOZVFXMJB-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.84, ALogP 4.6, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)Oc1ccc(F)cc1)c1ccccc1
InChIKey: FKDYHNBABXMOBV-ZACQAIPSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.35, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CC(Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: RFBPLZZVEFTOML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 498.05, ALogP 4.09, HBA 7, HBD 1, PSA 88.6, QED 0.52
Compound (SMILES): COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC
InChIKey: GZEFUKWGRZALEC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.47, ALogP 4.54, HBA 9, HBD 1, PSA 124.47, QED 0.37
Compound (SMILES): O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(-c2ccccc2)cc1
InChIKey: PBJXXWUOAZVHEP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.43, ALogP 2.04, HBA 4, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): Cc1cc(SCC(=O)c2ccc(Br)cc2)cc(C)[o+]1
InChIKey: KQKKQVQRQPWHKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.25, ALogP 4.92, HBA 2, HBD 0, PSA 28.37, QED 0.45
Compound (SMILES): Cc1ccc(C2=NNC3(CCOC(C)(C)C3)S2)cc1
InChIKey: JIJPVRICJADSCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.41, ALogP 3.28, HBA 4, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): CCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12
InChIKey: YXKFUEXBSOOYDZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.49, ALogP 5.03, HBA 5, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2noc3c2CCCCC3)c1
InChIKey: SKKDSNUNWDBIPA-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 286.33, ALogP 3.21, HBA 4, HBD 2, PSA 75.36, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2CCN2CCOCC2)n(C)c1=O
InChIKey: MGFKKCXGOOGLBK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.56, ALogP 0.23, HBA 10, HBD 0, PSA 80.77, QED 0.49
Compound (SMILES): CCN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccc(C)cc21
InChIKey: RORIJCSRDCVUQX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.45, ALogP 4.87, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COC(=O)c1cc(NC(S)=Nc2cc(Cl)cc(Cl)c2)cc(C(=O)OC)c1
InChIKey: FKMVQRLELYQYIS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.28, ALogP 4.6, HBA 5, HBD 2, PSA 76.99, QED 0.33
Compound (SMILES): CCOc1cc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)ccc1O
InChIKey: SHFWXLJFNDXSPU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.41, ALogP 4.07, HBA 5, HBD 2, PSA 92.16, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3n(n2)CCc2nc4ccccc4n2-3)cc1
InChIKey: CISJKMSWAPXOGX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.36, ALogP 3.45, HBA 5, HBD 0, PSA 44.87, QED 0.57
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-XHNDKTHXSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): COc1cc(C=O)ccc1OCCOCCOc1ccccc1Cl
InChIKey: YXSCLWGULPTWRO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.8, ALogP 3.64, HBA 5, HBD 0, PSA 53.99, QED 0.48
Compound (SMILES): CC1(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)CCCCC1
InChIKey: YZFWTZACSRHJQD-OAHLLOKOSA-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 333.45, ALogP 3.93, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CC(C)Cn1c(S)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: PNDYBJIWNXIUAG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.46, ALogP 3.69, HBA 4, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccco1
InChIKey: PFHQDOZVGHLARN-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 324.38, ALogP 3.91, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): Cc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C([C-](C#N)C#N)NC1(O)C1CC1
InChIKey: BHQKVVGNCAIGEQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.47, ALogP 2.71, HBA 5, HBD 2, PSA 107.51, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1
InChIKey: LRLXZUFRFJGXNK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 370.45, ALogP 3.07, HBA 5, HBD 0, PSA 67.67, QED 0.83
Compound (SMILES): Cc1ccc(N(Cc2cc(O)nc3ccccc23)C(=O)CCl)c(C)c1
InChIKey: KKFWZWWDMXIUDR-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 5315 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.84, ALogP 4.33, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): CN(C)C(CNC(=O)NC1CCCCC1)c1cccnc1
InChIKey: RWFNFUMUAWTATD-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 290.41, ALogP 2.32, HBA 3, HBD 2, PSA 57.26, QED 0.87
Compound (SMILES): COCc1cc(C)nc(N)c1C#N
InChIKey: KOJSACKGKSAPQD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 177.21, ALogP 0.99, HBA 4, HBD 1, PSA 71.93, QED 0.73
Compound (SMILES): COc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(N)=S)c(C)[n+]2[O-]
InChIKey: QRXWALSILNDHMU-VIZOYTHASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.36, ALogP -0.02, HBA 5, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2ccccc2OC)c2ccccc21.Cl
InChIKey: VTPYMYCDPZDVPK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.49, ALogP 3.56, HBA 6, HBD 2, PSA 72.4, QED 0.53
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1
InChIKey: ZQJTYJZLKBRKPC-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 491.01, ALogP 6.68, HBA 3, HBD 2, PSA 75.27, QED 0.32
Compound (SMILES): CCCCn1c(SCC(N)=O)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: PSNSJNXUALLYFL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.48, ALogP 1.61, HBA 7, HBD 1, PSA 90.45, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/c2ccccc2)cc1
InChIKey: SCBTTXOPEUARMB-VAWYXSNFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 252.32, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)Sc1ccccc1CC2=O
InChIKey: SNTRWYVIUKRICW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.33, ALogP 3.89, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(O)n2)sc2c1CCCC2
InChIKey: PJQWEJMGPXYCRG-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 408.51, ALogP 2.73, HBA 9, HBD 2, PSA 114.3, QED 0.55
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: WQBLHJVGXYWXSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.37, ALogP 3.86, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cc1cnc(CNc2cc(-c3cccc(C#N)c3)ncn2)cn1
InChIKey: WQTVNDGJPAEYTG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCCC2)c2nonc12
InChIKey: QXXDTEHNGZLGFT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 22419 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.27, ALogP 2.51, HBA 6, HBD 0, PSA 85.3, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C)c4ccccc34)o2)cc1
InChIKey: DINSJQMWTWLBBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.41, ALogP 5.67, HBA 3, HBD 1, PSA 51.47, QED 0.51
Compound (SMILES): O=C(/C=C\c1cccs1)c1c(O)ccc2ccc(=O)oc12
InChIKey: YIEQCEHJISSTDA-ALCCZGGFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.32, ALogP 3.46, HBA 5, HBD 1, PSA 67.51, QED 0.46
Compound (SMILES): Cc1n[nH]c2c1C(c1cc(Br)cs1)C(C#N)=C(N)O2
InChIKey: VIJQCQDBDUDSBN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.2, ALogP 2.76, HBA 5, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): Cc1csc(NC(=O)c2ccc(Br)s2)n1
InChIKey: ZXHNNRCADPSNDK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.21, ALogP 3.53, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COC(=O)c1c(N)n(-c2ccc(NC(C)=O)cc2)c2nc3ccccc3nc12
InChIKey: NXVDZSIYJQNOHD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.39, ALogP 2.9, HBA 7, HBD 2, PSA 112.13, QED 0.53
Compound (SMILES): Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1
InChIKey: HYLOSPCJTPLXSF-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 264.31, ALogP 2.26, HBA 4, HBD 3, PSA 92.42, QED 0.58
Compound (SMILES): COc1ccc(OC2C(O)COC2/C=C/c2ccccc2)cc1
InChIKey: AWPLKIUDKGJCAF-KPKJPENVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.37, ALogP 2.92, HBA 4, HBD 1, PSA 47.92, QED 0.92
Compound (SMILES): Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2N2CCCCC2)c1
InChIKey: XNGXCSMKZJPNSE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.52, ALogP 5.49, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2
InChIKey: SZDSXHBBKCLGEE-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 67850 nM (pChEMBL 4.170000076293945)
Descriptors: MW 417.46, ALogP 2.13, HBA 7, HBD 2, PSA 102.12, QED 0.69