lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C)ccc1OCc1cc(C(=O)N2CCCCCC2)no1
InChIKey: OKARLCMRMCRWPL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.41, ALogP 3.59, HBA 5, HBD 0, PSA 64.8, QED 0.83
Compound (SMILES): COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1
InChIKey: VVGAJYWUZBGPSU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.61, ALogP 6.35, HBA 6, HBD 1, PSA 60.45, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1
InChIKey: LHWPJQZBLIIWNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1csnn1
InChIKey: AZAANMFYJCSKOT-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 239.69, ALogP 2.44, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CC(C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: STZHFRFGIHDUBM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.54, ALogP 1.62, HBA 7, HBD 1, PSA 110.48, QED 0.6
Compound (SMILES): CC(C)N(C(=O)CCl)c1ccccc1
InChIKey: MFOUDYKPLGXPGO-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 211.69, ALogP 2.67, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): NCCCNC(=S)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1
InChIKey: AFYANHAOQVXINA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient with Gaucher disease using resorufin-beta-D-glucopyranoside as substrate after 20 mins fluorescence assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.87, ALogP 3.71, HBA 4, HBD 3, PSA 66.21, QED 0.36
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cnccn4)C3)C2)c1
InChIKey: TXPLBCHFKFGLBV-OAQYLSRUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.45, ALogP 2.51, HBA 5, HBD 1, PSA 102.22, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: LCXKIGLLRBBYJJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.42, ALogP 3.6, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3cc(F)ccc3F)ccc12
InChIKey: SHVOZCUBAOUQPO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 315.28, ALogP 3.63, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc4[nH]ccc4c3)c2c1
InChIKey: ZADOWPPWULRPQV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.43, ALogP 5, HBA 5, HBD 2, PSA 79.63, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cncnc2Nc2ccccc2)c1
InChIKey: FQADBTYCLZSYEP-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.41, ALogP 3.26, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)CN2CCCc3nc(C)c(C)cc32)cc1
InChIKey: SUIOGTCTDOSMNS-UAYGSBANSA-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 596.77, ALogP 6.35, HBA 7, HBD 0, PSA 84.33, QED 0.17
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)N(C)c3ccccc3CC)c(=O)c21
InChIKey: HVJTVRBJEFEUGQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.5, ALogP 3.99, HBA 5, HBD 0, PSA 60.13, QED 0.49
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3nc2s1
InChIKey: FRNNFYAXYZDMJO-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 469.57, ALogP 4.58, HBA 7, HBD 2, PSA 88.39, QED 0.36
Compound (SMILES): Nn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1
InChIKey: YDMMXGLBSDJWJP-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 360.83, ALogP 2.44, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): CCCc1nc2ccccc2n2c(-c3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3c12
InChIKey: SDPRNMJNUICQLD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.49, ALogP 3.97, HBA 6, HBD 0, PSA 61.3, QED 0.45
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1cccc2cccnc12
InChIKey: HKUIAUGZIJXJBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.4, ALogP 3.05, HBA 3, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)N1CCCCC1
InChIKey: HHGGFQNMDQFRIZ-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 374.94, ALogP 4.87, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccc(Cl)cc1
InChIKey: MJTZPWJQFJACIO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.76, ALogP 2.86, HBA 6, HBD 1, PSA 83.03, QED 0.74
Compound (SMILES): CCOC(=O)c1sc2ncn(CC(=O)Nc3cc(C)cc(C)c3)c(=O)c2c1C
InChIKey: ZJOMJHRYMCIRFM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.47, ALogP 3.2, HBA 7, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cncnc21
InChIKey: CGFRLNGZNXBNGT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 274.23, ALogP 1.67, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)/C=C/c3ccco3)cc2N1
InChIKey: QOUANYJVEBUMIH-GQCTYLIASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.29, ALogP 2.05, HBA 6, HBD 1, PSA 94.84, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)c(CNc3ccccc3)cc3cc(OC)c(OC)cc32)cc1
InChIKey: SCQLFMCFGVIVMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.56, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.37
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21)OC
InChIKey: AIEBPYISGPAQIU-GVVBTTHSSA-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 431.58, ALogP 4, HBA 7, HBD 0, PSA 73.25, QED 0.24
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1cccc(C(F)(F)F)c1)C1CCN2CC1
InChIKey: BCAFVZUSWHMWMG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.44, ALogP 4.4, HBA 5, HBD 1, PSA 69.02, QED 0.75
Compound (SMILES): CCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1cccc(Br)c1)N2
InChIKey: DJGNZCNFWPIXGT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 565.53, ALogP 3.65, HBA 6, HBD 3, PSA 107.61, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1c(S(=O)(=O)CC)c2cc(C(C)(C)C)ccn2c1C(=O)c1ccc(F)cc1
InChIKey: ZDLWIXPLSYYQJW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.6, ALogP 4.19, HBA 6, HBD 0, PSA 89.76, QED 0.49
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3ccccc3Cl)cc21
InChIKey: QNBKLYPVUXMIKP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.96, ALogP 5.13, HBA 5, HBD 2, PSA 71.3, QED 0.58
Compound (SMILES): CC(C)Cn1c(/C=C/c2ccc(F)cc2)nc2ccccc21
InChIKey: WMVAFPPNVFKNLP-FMIVXFBMSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 294.37, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COCC(C)Nc1ncnc2c1cnn2-c1ccc(C)c(C)c1
InChIKey: BCFJPRRBQGZVDS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.39, ALogP 2.88, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Cc1cccnc1NC(=O)COc1ccc2c(c1)CCC2
InChIKey: SHNAQZWTZHPFDL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.34, ALogP 2.9, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccccc2CN(C)C)n1
InChIKey: JPQZYWJQEJGZSV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(Cc3nnc(-c4cccc(Br)c4)o3)CC2)cc1
InChIKey: GAWWXIZLFHTWSN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.32, ALogP 3.83, HBA 6, HBD 0, PSA 54.63, QED 0.61
Compound (SMILES): CN[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-CZUORRHYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): C[C@@H]1O[C@H](O[C@@H]2C=C3CC[C@H]4[C@@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: MYEJFUXQJGHEQK-JURRNATDSA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.66, ALogP 3.01, HBA 8, HBD 4, PSA 129.59, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(C(=O)Nc3cccc(C#N)c3)CC2)CC1
InChIKey: XGVABYVOQSSBOV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.48, ALogP 2.23, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccc(C(=O)N(C)C)cc3)ncn2)cn1
InChIKey: KYAUEZDUVZHPNA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.41, ALogP 2.56, HBA 6, HBD 1, PSA 83.9, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3cnc(N(C)C)nc3n(C)c2=O)cc1
InChIKey: OMHPNGCFZXSSHE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.35, ALogP 1.47, HBA 7, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-DRNPGQERSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CC1CCC(C(=O)O)NC1c1ccc(C#CCN(C)C)cc1
InChIKey: JDGZQGADTMBHSR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.4, ALogP 2.11, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): COC(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: KSZHEPFUUHWEFB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.38, ALogP 2.53, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)Nc4cccc(C)c4)sc3n2)cc1
InChIKey: BBQSWJLKLXKLCQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 389.48, ALogP 5.11, HBA 5, HBD 2, PSA 77.24, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC(C(C)(C)C)C2
InChIKey: IQIBKMKOWOZEST-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 450.6, ALogP 5.98, HBA 4, HBD 2, PSA 71.34, QED 0.5
Compound (SMILES): Brc1ccc(-c2cn3cc(Cc4ccccc4)sc3n2)cc1
InChIKey: VPSJKEKUEYVGLG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.29, ALogP 5.42, HBA 3, HBD 0, PSA 17.3, QED 0.47
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(Nc3ccccc3)nc21
InChIKey: DVAYACDEVWYVMU-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 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.35, ALogP 1.88, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)cc(OCC3CCN(C)CC3)cc21
InChIKey: WJWHRNMNNGRXHH-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 392.55, ALogP 4.95, HBA 5, HBD 1, PSA 42.32, QED 0.62
Compound (SMILES): COc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccccc4)cs3)c3ccccn23)cc1
InChIKey: GLORFIUCLIJSLD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.51, ALogP 5.55, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): CCc1sc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br
InChIKey: WCVJLDOZWCHULZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.25, ALogP 4.1, HBA 4, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: LEFNNUCWVLCOLQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.5, ALogP 5.2, HBA 5, HBD 2, PSA 76.24, QED 0.41
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4csnn4)CC3)C2)c1
InChIKey: URDBRKILYRKADX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.5, ALogP 2.96, HBA 6, HBD 1, PSA 102.22, QED 0.82
Compound (SMILES): Cc1cc(C)nc(SCc2nc3ccccc3n2C)n1
InChIKey: ZORMOJCLJXWBNR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.39, ALogP 3.27, HBA 5, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): CN(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: IFCBGAQTKDYXAL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.78, ALogP 3.69, HBA 4, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCO
InChIKey: FTONQWOSFUNKSC-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.54, ALogP 5.08, HBA 5, HBD 2, PSA 66.83, QED 0.38
Compound (SMILES): CCCOc1ccc(CNC(=O)Cn2ncn3c(cc4sc(CC)cc43)c2=O)cc1
InChIKey: YYFYISPHBGRLAU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.53, ALogP 3.38, HBA 7, HBD 1, PSA 77.63, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1ccc2c(c1)OCCO2
InChIKey: BVVFWWXTESFZSD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.24, ALogP 3.63, HBA 4, HBD 2, PSA 59.59, QED 0.71
Compound (SMILES): Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1C
InChIKey: UBIUQYVNNHPBFW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.34, ALogP 3.01, HBA 5, HBD 0, PSA 61.44, QED 0.55
Compound (SMILES): COc1cc(NC(=O)C2CCCCC2)c2ncccc2c1
InChIKey: KCONULKYTRNOGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.36, ALogP 3.76, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCN1C(NCCCCO)=N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C
InChIKey: CVFBPDDNGUFSRZ-KRWDZBQOSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 363.43, ALogP 2.37, HBA 6, HBD 2, PSA 74.16, QED 0.57
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)o2)cc1
InChIKey: SIDIOYPYAKCOQQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.3, ALogP 3.62, HBA 5, HBD 0, PSA 52.06, QED 0.67
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)Cc1nc(O)c2ccccc2n1
InChIKey: CTVUUFMNRDEJHO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.34, ALogP 2.59, HBA 6, HBD 3, PSA 107.45, QED 0.49
Compound (SMILES): COC(=O)Cn1c(C(=O)N(C)C)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]21
InChIKey: HWECQLRRCZDMJY-DISODBICSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 573.65, ALogP 2.94, HBA 8, HBD 0, PSA 107.38, QED 0.38
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)ccc1O
InChIKey: WUQSUTWAOKZXAK-ZROIWOOFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.44, ALogP 2.34, HBA 7, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIKey: QXOSABCPDHNIAL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc12
InChIKey: ZPYKJKNYUIHCIT-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 353.3, ALogP 2.63, HBA 7, HBD 0, PSA 74.31, QED 0.68
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCOC)C(=O)N3CCOCC3)cc2c1
InChIKey: FYFCIHNNISDODW-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 389.45, ALogP 2.24, HBA 6, HBD 1, PSA 84.36, QED 0.78
Compound (SMILES): Oc1c(Br)cc(CN(Cc2cc(Br)c(O)c(Br)c2)C2CCCCC2)cc1Br
InChIKey: PUMFEPYRTTZELK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 627.01, ALogP 7.48, HBA 3, HBD 2, PSA 43.7, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)C5CC=CC(C)C5C4=O)c3)CC2)c1C
InChIKey: IXVCJGJKKZSMNG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.57, ALogP 3.97, HBA 4, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): CCc1ccc(Nc2nnc(-c3cc4cc(OC)ccc4oc3=O)s2)cc1
InChIKey: JDEXQKGDDPCIDN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.44, ALogP 4.63, HBA 7, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(N2CCOCC2)cc1
InChIKey: FQYUANLVMMNZNT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.4, ALogP 2.77, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CCCCN1C(=O)C(O)(CC(=O)c2ccco2)c2cc(Br)ccc21
InChIKey: RGNMADFPMXWDEO-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 392.25, ALogP 3.65, HBA 4, HBD 1, PSA 70.75, QED 0.76
Compound (SMILES): CCn1ccnc1CN(C)C(=O)c1cc(COc2ccc(OC)c3ccccc23)on1
InChIKey: HIQXUEJEYLJKJT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.47, ALogP 3.9, HBA 7, HBD 0, PSA 82.62, QED 0.43
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: ACECTKKCINYTMM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.03, ALogP 5.46, HBA 6, HBD 2, PSA 93.21, QED 0.34
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cc(C)ccn1
InChIKey: CCAZEZTXWRQEIE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.3, ALogP 2.82, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: HJSFCSZMLBTTAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.42, ALogP 2.09, HBA 6, HBD 2, PSA 114.19, QED 0.65
Compound (SMILES): O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: SVDSRJFFNVWAHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.52, ALogP 3.29, HBA 6, HBD 1, PSA 95.33, QED 0.47
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)cc1
InChIKey: AIIXLSFYWQJHFS-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 3.58, HBA 5, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): CC(OC(=O)CCCSc1nc2ccccc2s1)C(=O)NC(N)=O
InChIKey: LACLNNCVVPAPTP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.45, ALogP 2.3, HBA 7, HBD 2, PSA 111.38, QED 0.44
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(NN)nc(O)c21
InChIKey: JAPPJOAYYDAARD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.31, ALogP 1.97, HBA 5, HBD 3, PSA 84.06, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: CQMCYQANMUYEGS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.49, ALogP 3, HBA 6, HBD 1, PSA 97.83, QED 0.67
Compound (SMILES): CCc1nc(-c2ccccc2O)n(-c2ccccc2)n1
InChIKey: HHPYFSKDDVZFBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.32, ALogP 3.2, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): C=C(C)C(=O)OCC1CN2C(CCC(C)C2c2ccc(Br)cc2)C(=O)O1
InChIKey: MDOYSDHXPSPEGA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.32, ALogP 3.64, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): CCN(Cc1ccccc1)Cc1cccc([N+](=O)[O-])c1
InChIKey: KWZBAJPFRDZPMM-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.33, ALogP 3.62, HBA 3, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N(C)CC3CCCCO3)no2)c(Cl)c1
InChIKey: SRKDJLMTWBPYNR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.86, ALogP 3.56, HBA 6, HBD 0, PSA 74.03, QED 0.71
Compound (SMILES): N#C/C=C/C#N
InChIKey: KYPOHTVBFVELTG-OWOJBTEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 78.07, ALogP 0.59, HBA 2, HBD 0, PSA 47.58, QED 0.4
Compound (SMILES): N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: AAYBTXIBUFVFKT-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 340.17, ALogP 2.84, HBA 5, HBD 2, PSA 84.3, QED 0.51
Compound (SMILES): O=C(CSc1nnc(C2COc3ccccc3O2)o1)Nc1nccs1
InChIKey: QDOIRWRKDGMPJR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.42, ALogP 2.77, HBA 9, HBD 1, PSA 99.37, QED 0.68
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1O
InChIKey: ADJJHTKFPPOEAH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.37, ALogP 2.45, HBA 6, HBD 5, PSA 127.28, QED 0.48
Compound (SMILES): COc1ccc(Cc2noc(COc3ccc(Cl)cc3)n2)cc1
InChIKey: OQISIHAJCWICIR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.77, ALogP 3.9, HBA 5, HBD 0, PSA 57.38, QED 0.69
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCOC(C)C
InChIKey: GUSYKTRVPQMIMX-VQHVLOKHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 517.58, ALogP 3.72, HBA 9, HBD 0, PSA 107.92, QED 0.26