lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1
InChIKey: RWYPMJGROADASO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.37, ALogP 4.1, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)C2CC(=O)n3cnnc3S2)c1
InChIKey: RTHKJOIJUMQBSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.33, ALogP 1.73, HBA 6, HBD 1, PSA 76.88, QED 0.91
Compound (SMILES): Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NC3CCS(=O)(=O)C3)n2)cc1C
InChIKey: MADXESLRZDMEKU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.61, ALogP 3.55, HBA 6, HBD 1, PSA 81.06, QED 0.58
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1
InChIKey: WPJVQVKEGZOOOJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.38, ALogP 3.74, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIKey: CHCUHZNAABIBMV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.5, ALogP 5.29, HBA 3, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)NC1CCCc2ccccc21
InChIKey: VDKITUKOQQPEDK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule 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 371.89, ALogP 4.5, HBA 3, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1
InChIKey: PINMPMJWIPJTKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 3.96, HBA 6, HBD 1, PSA 68.02, QED 0.42
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)c1C
InChIKey: WPEFFUQWYVUZHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.47, ALogP 4.65, HBA 3, HBD 2, PSA 74.85, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1
InChIKey: ZPKCREQAQPUNIO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 3.76, HBA 3, HBD 1, PSA 51.46, QED 0.88
Compound (SMILES): COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: ISMBHJPYMAQLNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.39, ALogP 4.76, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: PWAJOQMAZBVOOC-DHZHZOJOSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3044 nM (pChEMBL 5.519999980926514)
Descriptors: MW 278.31, ALogP 3.94, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: NJKXCECKMAPPHS-ZRDIBKRKSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 368.46, ALogP 4.52, HBA 6, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
InChIKey: WRUVTYDQVPMYDZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 237.31, ALogP 3.29, HBA 3, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccco1
InChIKey: AKKYFGCIFZHOSB-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 = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 481.53, ALogP 3.96, HBA 9, HBD 0, PSA 103.12, QED 0.41
Compound (SMILES): C[C@@H](C(=O)NCc1ccccn1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: AHRCPCLEXQYEJS-PFCXFHTISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.57, ALogP 5.03, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1
InChIKey: JLYXNYAVQUKLPI-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 371.39, ALogP 2.15, HBA 7, HBD 0, PSA 82.14, QED 0.58
Compound (SMILES): COC(=O)c1ccc(-c2ccco2)n1Cc1nc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: GHVIGEAJYSABAS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.44, ALogP 4.56, HBA 8, HBD 0, PSA 88.86, QED 0.4
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
InChIKey: KHQDGDMVFGTXLC-QGOAFFKASA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 3234 nM (pChEMBL 5.489999771118164)
Descriptors: MW 412.54, ALogP 4.32, HBA 5, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): CCCCCCCCCCCCC/C=C\[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-QOQDJSECSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)O/C(=C(/C#N)C(F)(F)F)S1
InChIKey: XYSDWCDTJKHDGV-GXDHUFHOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 341.31, ALogP 3.98, HBA 5, HBD 0, PSA 59.32, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1O
InChIKey: CPURJBKOYYYKJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CCCc1cc2c(n1CCc1ccc(Cl)cc1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: AHFOZRIQKCRHCR-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.09, ALogP 6.24, HBA 4, HBD 0, PSA 51.54, QED 0.35
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21
InChIKey: GOBAYTGBJGSKNZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.51, ALogP 4.08, HBA 9, HBD 1, PSA 117.75, QED 0.22
Compound (SMILES): CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIKey: YFGUHYWOMGEAEG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.46, ALogP 2.9, HBA 5, HBD 1, PSA 100.63, QED 0.89
Compound (SMILES): CC(C)(C)[Si](C)(C)c1c2c(nc3ccc(OCc4ccccc4)cc13)-c1cccc(=O)n1C2
InChIKey: LLNHMJUFGCJDAH-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.65
Compound (SMILES): CCCc1cc2c(n1Cc1cccc(Cl)c1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: AZIVYHSVLOKQRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 505.06, ALogP 6.05, HBA 4, HBD 0, PSA 51.54, QED 0.38
Compound (SMILES): COc1ccc(Sc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)o2)cc1
InChIKey: BGHUONGYAOZKSV-QGOAFFKASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.44, ALogP 3.9, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): Cl.c1ccc(CCn2nnnc2C(c2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: XBPNBVXLSNDYJG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2194 nM (pChEMBL 5.659999847412109)
Descriptors: MW 488.62, ALogP 3.61, HBA 9, HBD 0, PSA 68.54, QED 0.38
Compound (SMILES): c1ccc(-c2ccc(-c3ccccn3)nn2)nc1
InChIKey: KMJAINJBPIBWCL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C
InChIKey: KIQCZVXDRJVCBW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.51, ALogP 3.62, HBA 8, HBD 2, PSA 120.76, QED 0.44
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)c1sccc1Cl
InChIKey: VLCRNWFGCCDJOF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 287.17, ALogP 3.81, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)c(C)s1
InChIKey: KBTLBGSIJNVSAF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.36, ALogP 2.61, HBA 5, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): N#CC1(C#N)C2=C(CCCC2)NC(c2ccccc2)C1(C#N)C#N
InChIKey: XJJRDPZLHDKFIL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.36, ALogP 3.23, HBA 5, HBD 1, PSA 107.19, QED 0.86
Compound (SMILES): Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIKey: PWXIGFBSWXPZRS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 442.58, ALogP 4.95, HBA 4, HBD 3, PSA 109.49, QED 0.61
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIKey: YUEPVDFRWTWWLV-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 480.03, ALogP 2.44, HBA 6, HBD 0, PSA 78.75, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1
InChIKey: KLVIWFOZQCTLQL-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 482.57, ALogP 3.58, HBA 9, HBD 1, PSA 119.29, QED 0.41
Compound (SMILES): COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(O)nc2c1
InChIKey: FRLDXENFROMZGP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.55, ALogP 4.2, HBA 8, HBD 1, PSA 89.19, QED 0.48
Compound (SMILES): N#Cc1c2c(c(N3CCN(CCO)CC3)n3c1nc1ccccc13)CCCC2
InChIKey: BDNWDDQMLGFDFL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.48, ALogP 2.35, HBA 6, HBD 1, PSA 67.8, QED 0.76
Compound (SMILES): C[C@@]1(C(=O)O)NCCc2cc(O)c(O)cc21
InChIKey: XHGLVMDBZZZXDP-LLVKDONJSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 223.23, ALogP 0.54, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)CC(Sc2ccc(C)cc2)C(=O)O)cc1
InChIKey: OUFNCLQTZLIOIN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.43, ALogP 4.21, HBA 4, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): Cl.Nc1ccc(Br)c2cccnc12
InChIKey: PXRMUKRCAFQNLK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): O=S(=O)(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(F)(F)F
InChIKey: NPCLBDQCHOBEPM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.48, ALogP 3.33, HBA 4, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1-c1ccc(F)cc1
InChIKey: XCYBYLZGQIBDSD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.46, ALogP 4.87, HBA 7, HBD 0, PSA 73.81, QED 0.29
Compound (SMILES): Cn1ccnc1SCc1cn2cc(Br)ccc2n1
InChIKey: AXCWVBQRHXIMPN-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 323.22, ALogP 3.12, HBA 5, HBD 0, PSA 35.12, QED 0.69
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)c1C
InChIKey: WFEVMZZEBGCRNJ-FYJGNVAPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.61, ALogP 5.19, HBA 6, HBD 1, PSA 95.2, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCCc2ccccc2)n1
InChIKey: RKVNKRKTJZOCBT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.31, ALogP 4.41, HBA 4, HBD 1, PSA 50.95, QED 0.75
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
InChIKey: DUQIHROMHCMNBQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.46, ALogP 3.31, HBA 7, HBD 0, PSA 75.36, QED 0.53
Compound (SMILES): CCCCCC1=C2CNC(CCC)(C(=O)OC)C=C2C(C)C1=O
InChIKey: LDNYSRWWEVOTRP-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 319.45, ALogP 3.32, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccco4)cc3)sc2c1
InChIKey: UQMPQEMJRZIKQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.44, ALogP 4.66, HBA 6, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: MCNFUIAAIRZXOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.48, ALogP 4.55, HBA 4, HBD 2, PSA 84.27, QED 0.37
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3NC2C(C)Cc2ccc3c(c2)OCO3)cc1
InChIKey: FCEQAOWLJKMYGC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.48, ALogP 5, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc3c(c2)OCCO3)nc1N
InChIKey: QEANRWKAACGVQG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.41, ALogP 1.98, HBA 9, HBD 1, PSA 113.63, QED 0.35
Compound (SMILES): Cc1nn(C(=O)c2cccs2)c(N)c1-c1ccccc1
InChIKey: IWLLOIUNYLLJGP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.36, ALogP 3.19, HBA 5, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)o1
InChIKey: VGIXFCSVXBCUBQ-AATRIKPKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.29, ALogP 4.33, HBA 5, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: PWNXYRAWAFZUQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.77, ALogP 4.11, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): CCCc1cc(-c2nc(N)ncc2-c2ccc3c(c2)OCCCO3)c(O)cc1OC
InChIKey: QEWSMKBZMDFIQA-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 407.47, ALogP 4.22, HBA 7, HBD 2, PSA 99.72, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1
InChIKey: YBQSRYGDAYFXEY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c[nH]c2ccccc12
InChIKey: TXFLYGDCORIQFX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.42, ALogP 4.04, HBA 3, HBD 2, PSA 42.5, QED 0.71
Compound (SMILES): CC1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: ZIDKQCBQNLSWTG-RHDGPOJRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.37, ALogP 3.94, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nc(C)cs1
InChIKey: LLTKNAKTJMDJRK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4814 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.4, ALogP 3.43, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): Cc1oc(-c2cc(F)ccc2F)nc1CN1CCN(c2ncnc3ccccc23)CC1
InChIKey: BBONECLXRTUPDS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 421.45, ALogP 4.19, HBA 6, HBD 0, PSA 58.29, QED 0.49
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCCn4ccnc4)n(C)c3nc12
InChIKey: RBIMOCNCXCOONR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.41, ALogP 1.51, HBA 7, HBD 1, PSA 86.22, QED 0.54
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](N)c1ccccc1
InChIKey: ZWMWNOXLPBMYMO-DQAOFOOOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.49, ALogP 5.14, HBA 2, HBD 2, PSA 55.12, QED 0.66
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIKey: SKNPOQJMMFXCCV-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.39, ALogP 2.56, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): COC(=O)c1nn(-c2ccc(-c3ccccc3)cc2)cc1O
InChIKey: YAARSQMQXJKXBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 3.03, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C#N)c1C
InChIKey: PZLLFLOXLKGFJM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.54, ALogP 5.88, HBA 6, HBD 1, PSA 92.08, QED 0.38
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NC3CCCC3)sc2n1
InChIKey: RMWNLJAELRCTTO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule 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 305.4, ALogP 2.13, HBA 5, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): Cc1nc2ncnn2c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIKey: HGUWAIXVEMNODZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.39, ALogP 3.09, HBA 6, HBD 0, PSA 49.56, QED 0.69
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(OC)cc2)nc2ccc(Cl)cn12
InChIKey: TXBWIYLQVIQBKX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.81, ALogP 3.64, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2ccccc2c1Cl
InChIKey: CVZYBAOYASKAEB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 405.87, ALogP 6.01, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): CCCCC[n+]1cccc2c3ccccc3ccc21.[I-]
InChIKey: IHHNCNPLCMXCMH-UHFFFAOYSA-M
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.36, ALogP 4.47, HBA 0, HBD 0, PSA 3.88, QED 0.37
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)ccc1N1CCCCC1
InChIKey: IRNRZWVAXGRIEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.59, ALogP 5.13, HBA 5, HBD 3, PSA 99.77, QED 0.44
Compound (SMILES): N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SN=C(SCc3ccccc3)N12
InChIKey: POKNPOQYLJFYGB-YERBQUFUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.48, ALogP 3.9, HBA 6, HBD 2, PSA 89.11, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc3c(c2)cc(C)n3C)c1
InChIKey: SKXJUTLQYXPXGT-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 307.4, ALogP 4.12, HBA 2, HBD 2, PSA 46.06, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3cc(C)c4ccccc4n3)ns2)cc1
InChIKey: VBSPQBZIJFOWHE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.54, ALogP 5.1, HBA 6, HBD 1, PSA 67.77, QED 0.47
Compound (SMILES): CN(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: IFCBGAQTKDYXAL-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 3260.9 nM (pChEMBL 5.489999771118164)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 5.08, HBA 5, HBD 2, PSA 66.83, QED 0.38
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 HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.52, ALogP 3.29, HBA 6, HBD 1, PSA 95.33, QED 0.47
Compound (SMILES): C=C(C)C(=O)OCC1CN2C(CCC(C)C2c2ccc(Br)cc2)C(=O)O1
InChIKey: MDOYSDHXPSPEGA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.32, ALogP 3.64, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1O
InChIKey: ADJJHTKFPPOEAH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 301.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.37, ALogP 2.45, HBA 6, HBD 5, PSA 127.28, QED 0.48
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1ccc2ncc(C(=O)NC3CCCC3)c(O)c2c1
InChIKey: RVJRFPSIGSTLJS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.54, ALogP 3.98, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O
InChIKey: HEMSJKZDHNSSEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.28, ALogP 2.34, HBA 6, HBD 4, PSA 124.29, QED 0.51
Compound (SMILES): O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N(Cc1ccccc1)c1ccccn1
InChIKey: GRQLVSHGQVCTGY-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.48, ALogP 4.83, HBA 5, HBD 0, PSA 79.58, QED 0.42
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccccc1Cl
InChIKey: UUYQFOSWDVZCAB-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.26, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C1C=C(NCc2ccccc2)c2ccccc2C1=O
InChIKey: KXFKWUFYZQYBFH-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 263.3, ALogP 2.58, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1cc2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(O)nc2cc1C
InChIKey: OCZKUXCPTZVGRD-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 454.62, ALogP 4.12, HBA 5, HBD 2, PSA 77.93, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2cc(C)ccc2C)cc1
InChIKey: WHLKLDZLPQJBJK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.53, ALogP 2.66, HBA 7, HBD 1, PSA 89.77, QED 0.48
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIKey: ZFIJJDPVZOSOIG-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 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 329.43, ALogP 2.89, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(F)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: DSIFLCRZJBFRNA-YBEGLDIGSA-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 422.37, ALogP 3.11, HBA 6, HBD 1, PSA 98.08, QED 0.29
Compound (SMILES): Cc1snc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N
InChIKey: JLPANVCLWIEYAG-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 33872 nM (pChEMBL 4.46999979019165)
Descriptors: MW 319.37, ALogP 3.21, HBA 7, HBD 0, PSA 96.89, QED 0.36
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: FIZXQXATBUPVQM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.54, ALogP 4.67, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): CCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1
InChIKey: OJDGFWKGNPYEOX-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.86, ALogP 3.25, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): CCC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: SOOZZAWHFOKELH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 365.39, ALogP 3.77, HBA 5, HBD 2, PSA 105.36, QED 0.53