lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1
InChIKey: SAJMPMKBHSKAKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.52, ALogP 5.28, HBA 6, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1CCC(C)C.Cl
InChIKey: KWVYPJRHUJPWTG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.41, ALogP 3.86, HBA 4, HBD 1, PSA 43.84, QED 0.91
Compound (SMILES): CCC(=O)N(CCC(c1ccco1)c1ccccc1OC)Cc1cccs1
InChIKey: YGXGUKLXHMRBFR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.51, ALogP 5.31, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): CCn1c2ccccc2c2nnc(N3CCN(c4cccc(Cl)c4)CC3)nc21
InChIKey: UESIKXMJHZEWKB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.89, ALogP 3.98, HBA 6, HBD 0, PSA 50.08, QED 0.53
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCc3ccccc3)C(=O)N3CCOCC3)cc2c1
InChIKey: CFALBKWQXWRKRB-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 435.52, ALogP 3.84, HBA 5, HBD 1, PSA 75.13, QED 0.61
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)NCc2ccco2)c2ccccc21
InChIKey: GTPANMILXRWPEK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.38, ALogP 2.61, HBA 5, HBD 1, PSA 73.47, QED 0.67
Compound (SMILES): CCOc1ccc(Cc2nnc(S)n2N)cc1
InChIKey: GAZVCXWBDFGXGD-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 250.33, ALogP 1.27, HBA 6, HBD 2, PSA 65.96, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: VAMRUECCPLQLAY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.49, ALogP 5.95, HBA 6, HBD 1, PSA 81.43, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)CCCSc1nc2ccccc2s1
InChIKey: VHKVPZRFWMEMJE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.49, ALogP 5.12, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(C2CC2)nc1N1CCCC1
InChIKey: IQKPKZKBLUCSBG-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 281.28, ALogP 3.45, HBA 3, HBD 0, PSA 39.92, QED 0.83
Compound (SMILES): COc1cc(NC(=O)C2CC=CCC2C(=O)O)c(OC)cc1Cl
InChIKey: SCRJBRSRHBQGTB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.78, ALogP 2.96, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Cc1ccccc1Nc1cc2ccccc2c(O)n1
InChIKey: FTWYTJPFSFTVCV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.99, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): NC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCCCC2
InChIKey: SJNGEZAFEFDTMH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.41, ALogP 1.2, HBA 5, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): O=c1oc(-c2cccs2)nc2c1cnn2-c1ccccc1
InChIKey: PEGLBLPCSHFSJR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.32, ALogP 3.1, HBA 6, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): COC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1
InChIKey: YCWXFIGAZNVYKK-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 373.35, ALogP 1.45, HBA 12, HBD 1, PSA 147.98, QED 0.4
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2s1
InChIKey: OANZRQRYEWNHJU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 437.55, ALogP 4.68, HBA 5, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): Cn1c(C(=O)NCCN2CCOCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: LUJDMGMQQQXYAN-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 368.44, ALogP 1.09, HBA 6, HBD 1, PSA 68.5, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2snnc2c1
InChIKey: ZJTRKQDHYRGEPQ-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 256.29, ALogP 2.34, HBA 5, HBD 1, PSA 67.77, QED 0.76
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIKey: PEELRISEZIZPNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.83, ALogP 4.88, HBA 7, HBD 3, PSA 97.64, QED 0.46
Compound (SMILES): O=c1c(/C=C(\O)c2ccccc2)nc2ccccc2n1-c1ccccc1
InChIKey: OSPISMRGWRINNW-QNGOZBTKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 4.44, HBA 4, HBD 1, PSA 55.12, QED 0.56
Compound (SMILES): CCCCCCOC1(c2ccccc2)OC(=O)c2ccccc21
InChIKey: VHHYLAUSECTKQH-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 310.39, ALogP 4.66, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2c(Cl)cccc2Cl)s1.[Cl-]
InChIKey: KBXCXZPEWXNDPN-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.38, ALogP 6.45, HBA 4, HBD 1, PSA 38.03, QED 0.36
Compound (SMILES): CCn1c(SC/C=C/c2ccccc2)nnc1-c1cccs1
InChIKey: IZQCUSZHWGJNOQ-UXBLZVDNSA-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 327.48, ALogP 4.83, HBA 5, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1
InChIKey: VPIIJRBMSUGAMM-ODLFYWEKSA-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 437.49, ALogP 3.89, HBA 6, HBD 0, PSA 74.3, QED 0.48
Compound (SMILES): Nc1ccc(O)c([N+](=O)[O-])c1
InChIKey: WHODQVWERNSQEO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 154.12, ALogP 0.88, HBA 4, HBD 2, PSA 89.39, QED 0.27
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: XBOJMUOFTQRKOH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.49, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc(C)cc2)cc1
InChIKey: XSCGKIDMJUFUJZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.38, ALogP 3.54, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccccc1
InChIKey: YLOKWKMPODCMBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.37, ALogP 3.93, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)n1
InChIKey: HGIOHVCLLQYRJR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.56, ALogP 3.12, HBA 11, HBD 1, PSA 121.12, QED 0.22
Compound (SMILES): CN(C)Cc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1
InChIKey: WZMANQMGHXGGLB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.44, ALogP 3.67, HBA 4, HBD 1, PSA 49.25, QED 0.92
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC
InChIKey: ZYUYHVPBYBVHFD-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.51, ALogP 3.35, HBA 8, HBD 0, PSA 89.98, QED 0.35
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1cc2ccc3cccnc3c2[nH]1
InChIKey: MXHLHQJUULUWDO-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 365.82, ALogP 4.94, HBA 3, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): CCC1(C)Cc2c(sc3nc(NC)n(C)c(=O)c23)CO1.Cl
InChIKey: HMMOBZRDUHDGBR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 293.39, ALogP 2.28, HBA 6, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): Cn1cc(C=C2C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIKey: VAUOKSIZHTVDOH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.45, ALogP 3.37, HBA 6, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): OCCCc1nc2n(n1)C(c1cccs1)C=C(c1ccc(Br)cc1)N2
InChIKey: KSCMIVUCGXFVDE-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 417.33, ALogP 4.08, HBA 6, HBD 2, PSA 62.97, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C3CCN(c4ncccc4[N+](=O)[O-])CC3)[nH]n2)cc1
InChIKey: RXYLMVYPPGECAL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 379.42, ALogP 3.77, HBA 6, HBD 1, PSA 97.18, QED 0.54
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)sc32)s1
InChIKey: RXXFSWFKNAVPSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 432.55, ALogP 3.72, HBA 7, HBD 1, PSA 92.26, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(C)s2)cc1
InChIKey: GDUHPESFPOUUSL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.29, ALogP 2.11, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: PZGIBTDJKKBQHE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.41, ALogP 5.22, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccnc1Cl
InChIKey: GAJAKAFGYIZYSZ-AATRIKPKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 248.67, ALogP 2.98, HBA 3, HBD 1, PSA 55.13, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIKey: NKYLZJFZGPCWSC-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 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.45, ALogP 5.9, HBA 5, HBD 0, PSA 51.81, QED 0.4
Compound (SMILES): CN=C(S)N=Nc1c(O)[nH]c2ccccc12
InChIKey: LFMQSJKXWOAPPJ-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 234.28, ALogP 2.87, HBA 3, HBD 3, PSA 73.1, QED 0.3
Compound (SMILES): CCc1ccc(NC(=O)c2cc(C)on2)cc1
InChIKey: WAGNQISRDRZMKF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.27, ALogP 2.8, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)NC2CC2)[C@H](O)[C@@H]1O
InChIKey: MYNRELUCFAQMFC-LOKDSWTASA-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 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCCc2ccc(Cl)cc2)c2ccccc21
InChIKey: ZEZXIAJTINJNHP-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 400.93, ALogP 4.13, HBA 4, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): Cl.c1ccc2c(N3CCOCC3)nc(N3CCOCC3)nc2c1
InChIKey: ZOGUDBTZTNBERB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.36, ALogP 1.3, HBA 6, HBD 0, PSA 50.72, QED 0.83
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C3/C(=O)N(C)c4ccccc43)S2)c1C
InChIKey: VQFZFDGGHYQGPQ-MSUUIHNZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.44, ALogP 3.73, HBA 4, HBD 1, PSA 61.77, QED 0.78
Compound (SMILES): N#CC1=C(N)OC(c2ccccc2)=C(C#N)C1c1ccc2c(c1)OCO2
InChIKey: NKIMFXDEADKZNG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.34, ALogP 3.16, HBA 6, HBD 1, PSA 101.29, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCc3ccccc32)c2ccco2)cc1
InChIKey: WPAJEQHWJVMVJC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.5, ALogP 3.59, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: WYRKVZKORPWADG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.36, ALogP 3.95, HBA 6, HBD 4, PSA 108.5, QED 0.41
Compound (SMILES): O=C(Nc1cccs1)Nc1ccccc1Br
InChIKey: XLASUFKQVNWOBA-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 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 297.18, ALogP 4.15, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Sc1nnc(-c2cccs2)n1C1CCCCC1
InChIKey: AOXGLLSRMBLBSO-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 265.41, ALogP 3.8, HBA 5, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JFOLTQVFJWPMMB-BQYQJAHWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 1.06, HBA 4, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1ccc(Cl)cc1
InChIKey: JWBQZPNATFBKIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.89, ALogP 3.63, HBA 4, HBD 0, PSA 49.74, QED 0.83
Compound (SMILES): CCc1ccc2oc(-c3ccc(OC)cc3)cc(=[NH+]c3c(C)n(C)n(-c4ccccc4)c3=O)c2c1.F[B-](F)(F)F
InChIKey: MTBAFZXFRDPNDB-UHFFFAOYSA-O
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 465.55, ALogP 5.7, HBA 6, HBD 0, PSA 61.66, QED 0.33
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3OC)o2)CC1
InChIKey: MICWGVXWUMYOOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.49, ALogP 2.18, HBA 7, HBD 0, PSA 106.36, QED 0.68
Compound (SMILES): CN1C(=S)N(c2cccnc2)C(=O)/C1=C\c1ccc(C(C)(C)C)cc1
InChIKey: JXNKJPVSHQRKBM-SFQUDFHCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.48, ALogP 3.98, HBA 3, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1
InChIKey: JDPQBRJAJYUMJS-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 458.92, ALogP 3.61, HBA 5, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): Cc1cccc(OC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c1C
InChIKey: DMXSOHLDHLHRGP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.53
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIKey: PFFYFNYHJJAZOY-JOCHJYFZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.47, ALogP 6.26, HBA 4, HBD 0, PSA 55.5, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIKey: OGBLOJSCXQEWJM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.72, ALogP 3.38, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCc1ccc(C(=O)/C=C/N(C)C)cc1
InChIKey: PAYSLIIMGZMPOJ-ZHACJKMWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 217.31, ALogP 2.9, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): O=C(c1cc(-c2ccccc2Cl)on1)N1CCCC1
InChIKey: CAVPPTIDSYUOLB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67500 nM (pChEMBL 4.171000003814697)
Descriptors: MW 276.72, ALogP 3.23, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccccn2)CC1
InChIKey: QDINBRCYNUCMQI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.5, ALogP 4.18, HBA 4, HBD 1, PSA 48.05, QED 0.57
Compound (SMILES): O=C(Nc1nccs1)C(=O)c1c[nH]c2ccccc12
InChIKey: QXWUXNUOPOLUHR-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 271.3, ALogP 2.45, HBA 4, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XGPXYJGAYOXHRU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.41, ALogP 2.68, HBA 6, HBD 3, PSA 118.65, QED 0.56
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N
InChIKey: OMTAFPSNTKZADS-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 448.52, ALogP 5.43, HBA 6, HBD 0, PSA 80.05, QED 0.26
Compound (SMILES): CCCC(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: PTYFLWYLXDUJPO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.38, ALogP 3.02, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): S=C(NCCc1ccccc1)N1CCCCC1
InChIKey: MGICFDHZUDIPGA-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 248.4, ALogP 2.59, HBA 1, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1O
InChIKey: SSDQHOMLUVVACD-VOTSOKGWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.28, ALogP 2.26, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(N(C)C)cc3)nn2C1c1ccncc1
InChIKey: UWMGMAVKZCJNBI-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.56, ALogP 4.34, HBA 8, HBD 2, PSA 97.2, QED 0.42
Compound (SMILES): O=c1c(CN2CCN(Cc3ccccc3)CC2)coc2ccc(Cl)cc12
InChIKey: QQZAPMNDTBFKJB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.86, ALogP 3.76, HBA 4, HBD 0, PSA 36.69, QED 0.7
Compound (SMILES): CNc1sc(C(=O)c2cccs2)c(N)c1-c1nc2ccccc2s1
InChIKey: XLOJOFCNWNGSGN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 371.51, ALogP 4.94, HBA 7, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1ccc(OCC(O)CNCc2ccco2)c(Cl)c1)N1CCOCC1
InChIKey: HCPAOOVJYOYTTM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.91, ALogP 1.48, HBA 7, HBD 2, PSA 101.24, QED 0.62
Compound (SMILES): c1ccc(-c2nnc(SCc3cn4ccsc4n3)o2)cc1
InChIKey: HKQGGJVGZUFBJJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 3.74, HBA 7, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21
InChIKey: KXNXVPWYOJLVER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.42, ALogP 1.67, HBA 9, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): COC(=O)c1cc(COc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)c(C)o1
InChIKey: ZMADVJFOYAPZRL-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 386.4, ALogP 4.57, HBA 7, HBD 0, PSA 88.11, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1
InChIKey: HNOXYRUTZPAAFZ-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 332.4, ALogP 3.68, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): ON1C2CCCCC2N(O)C1c1ccccc1
InChIKey: GLCYWTAXMAFMTK-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 234.3, ALogP 2.39, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): Cc1ccn2cc(-c3ccc(Br)cc3)nc2c1
InChIKey: AFYSTHGPBTXVDY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.16, ALogP 4.07, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Sc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: XHCJJKXDFFZHKY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.84, ALogP 3.88, HBA 5, HBD 2, PSA 42.74, QED 0.7
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1c2ccccc2Sc2ccccc21
InChIKey: FUXUOVRQJISKLH-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 464.55, ALogP 5.74, HBA 7, HBD 1, PSA 71.26, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4cc5sccc5n4C)CC3)CC2C)c1
InChIKey: WOVOGKUAIMHWFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.64, ALogP 4.14, HBA 5, HBD 0, PSA 48.79, QED 0.59
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: AHKXOJFLQCOBFD-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 16747 nM (pChEMBL 4.78000020980835)
Descriptors: MW 361.24, ALogP 3.15, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCc1c2c(nc3cccc(OC)c13)OC(CC)C2
InChIKey: FSQVRBNVZIYHPY-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 257.33, ALogP 3.52, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1
InChIKey: JOCUYBDHVQAQLZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.59, ALogP 4.5, HBA 7, HBD 1, PSA 73.97, QED 0.37
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)no1
InChIKey: CNDXTSFATZIFGG-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 596.35, ALogP 4.87, HBA 6, HBD 3, PSA 113.33, QED 0.31
Compound (SMILES): CCn1ncc(Cl)c1C(=O)NC(=S)Nc1c(C)cc(C)cc1[N+](=O)[O-]
InChIKey: PGLDBNZKBZUTOW-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.85, ALogP 3.21, HBA 6, HBD 2, PSA 102.09, QED 0.48