lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)c1
InChIKey: DPXONMGMDOLANB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.44, ALogP 5.37, HBA 3, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): Oc1ccc(CNc2cccc(C(F)(F)F)c2)c2cccnc12
InChIKey: HWNPIGIJVNLLIF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.3, ALogP 4.57, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): c1ccc(-c2ccccc2-c2nc(-c3cccnc3)no2)cc1
InChIKey: IIYJBJQVZSYERE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1
InChIKey: WLKBFVLTMISDCO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 3.57, HBA 4, HBD 1, PSA 69.12, QED 0.73
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1
InChIKey: NKJNKSSHBFOMDJ-GIJQJNRQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.54, ALogP 5.26, HBA 5, HBD 1, PSA 81.7, QED 0.41
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1onc2c1CCCC2
InChIKey: HZTHLNSSPBRDRX-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 292.34, ALogP 3.96, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): c1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIKey: VZTALPISVQFMIG-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 366.4, ALogP 3.28, HBA 8, HBD 0, PSA 70.77, QED 0.55
Compound (SMILES): COC(=O)c1ccc(C23CC2(C(NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)C3)cc1
InChIKey: NDNWTFXUTFHCEG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 493.54, ALogP 5.76, HBA 3, HBD 1, PSA 55.4, QED 0.25
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)CC2)cc1
InChIKey: SLADHNDVHKCEFU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.54, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: YQWAJVATCVZWSS-NFBKMPQASA-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 548.05, ALogP 6.12, HBA 6, HBD 1, PSA 80.12, QED 0.29
Compound (SMILES): CCc1ccc(CNC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)cc1
InChIKey: GWAYDLSQKDWOGU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 482.63, ALogP 4.84, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): Cn1cccc1C(=O)OCC(=O)c1cc2ccccc2o1
InChIKey: BUCOFPLQJZFKOE-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 283.28, ALogP 2.81, HBA 5, HBD 0, PSA 61.44, QED 0.55
Compound (SMILES): CCC1=[N+](CC(=O)c2ccc(C)cc2)CCn2c(C)ccc21.[Br-]
InChIKey: CUDODGHEYVNTNS-UHFFFAOYSA-M
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 295.41, ALogP 3.21, HBA 2, HBD 0, PSA 25.01, QED 0.63
Compound (SMILES): COc1cccc(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1OC
InChIKey: ULIGHJUTGRUJAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIKey: HSJCLUDQCDKMOW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.44, ALogP 5.45, HBA 4, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cccc2nsnc12
InChIKey: NZHCIBGJINLBQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.36, ALogP 3.02, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)C(C)(C)C)c1ccc(C(=O)OC)cc1
InChIKey: RMLWMIFCPNWELL-LFIBNONCSA-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 359.51, ALogP 5.2, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CNC[C@@H](CC1CCCCC1)NC[C@H](CC(C)C)NCCc1cccc(C(F)(F)F)c1
InChIKey: AHJHRBOTDGSVSL-BJKOFHAPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.63, ALogP 5.4, HBA 3, HBD 3, PSA 36.09, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1oc(C)nc1C
InChIKey: QDTHQOSTOYYFHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.71, ALogP 3.21, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CC(=O)NCc1ccc(-c2csc(N)n2)s1
InChIKey: LZIBDLQALINWRY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.35, ALogP 2.09, HBA 5, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
InChIKey: LMNZTLDVJIUSHT-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 317.33, ALogP 2.49, HBA 6, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIKey: CWFMAHVSOBKHGW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.5, ALogP 1.76, HBA 7, HBD 1, PSA 80.87, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: JMORYDPFQCYQGK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.5, ALogP 4.43, HBA 8, HBD 1, PSA 107.04, QED 0.45
Compound (SMILES): O=C(Nc1cccs1)Nc1c(F)c(F)cc(F)c1F
InChIKey: CVSFFBRFACIKQQ-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 290.24, ALogP 3.95, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(=O)c3cccnc3s2)cc1
InChIKey: UHVSTJKUHPUVGN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.33, ALogP 3.1, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(=O)c1cc2c(C)c(C(=O)c3ccccc3)oc2cc1O
InChIKey: PQJFCVNRDWTZGH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 3.88, HBA 4, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4cccs4)cc3nc2s1
InChIKey: XBZLAPCMXMVZEZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.54, ALogP 4.05, HBA 9, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1Br
InChIKey: CQGFBFQVJSEHDB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 347.16, ALogP 4.36, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): CCC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1
InChIKey: SOLULFIFMCVEHX-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.63, ALogP 4.96, HBA 7, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): O=C(O)CCc1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: OCMFSQMNSIPSJS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.27, ALogP 2.03, HBA 6, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): CC(=O)OCC1C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]4(C)[C@H]3C2=C(CN4C(=O)OC(C)(C)C)[C@H](C)C1COC(C)=O
InChIKey: BRCBGBDTZFFIAJ-WDSZZRPZSA-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 683.74, ALogP 6.67, HBA 8, HBD 0, PSA 100.6, QED 0.14
Compound (SMILES): Oc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: XIUNLLKWPRXLSS-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 297.38, ALogP 2.96, HBA 5, HBD 1, PSA 49.25, QED 0.79
Compound (SMILES): N#CCSc1nnc2nc3c(c(O)n12)C1(CCCC1)Cc1ccccc1-3
InChIKey: ZANFIYGTJFWZAE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.45, ALogP 3.48, HBA 7, HBD 1, PSA 87.1, QED 0.7
Compound (SMILES): Cc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIKey: YUQLAZKXJUHBQP-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 431.52, ALogP 4.98, HBA 7, HBD 1, PSA 81.76, QED 0.35
Compound (SMILES): c1csc(C2Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: XREICUDMBRWIFD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.39, ALogP 4.74, HBA 4, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): COc1ccc(N2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: PWBXQAFXEBOSQR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 414.45, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(C)cc3)o2)cc1
InChIKey: VQBFAYRUKOWPKI-ACCUITESSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 302.37, ALogP 5.46, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): Nc1ccccc1SC(C[N+](=O)[O-])c1ccccc1
InChIKey: DWNNEKXCXZHDQF-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 274.35, ALogP 3.38, HBA 4, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)(C)C
InChIKey: JNZPJZAPPJGBLH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.39, ALogP 3.15, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2ccccc2OC(F)F)c1
InChIKey: YMDZIEDQBSJLJF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.38, ALogP 3.64, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): CCn1c(C(=O)N2CCCC(C(=O)NCCc3ccc(C)cc3)C2)cc2sccc21
InChIKey: FTYHOMDFAYMDGA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.58, ALogP 4.24, HBA 4, HBD 1, PSA 54.34, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: XNWGEYRBSPQZBB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.45, ALogP 3.41, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): COC(=O)COc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O
InChIKey: LOWSQVFEPKSUMC-ZSOIEALJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.29, ALogP 2.76, HBA 6, HBD 0, PSA 74.97, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccc(F)cc1)c1ccco1
InChIKey: BRNRQJYJONRNPD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.4, ALogP 4.59, HBA 2, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): CC(=O)Oc1c(Cl)c(N2CCOCC2)c(OC(C)=O)c2ccccc12
InChIKey: XKFAXPOFXGENBT-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39845 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.8, ALogP 3.18, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): O=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1
InChIKey: FANKDNLKQLGNPO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.5, ALogP 3.83, HBA 7, HBD 0, PSA 66.63, QED 0.45
Compound (SMILES): COc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O
InChIKey: AFSYGXXHPUAUDS-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.36, ALogP 2.39, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccccc2Cl)ncn1
InChIKey: XHMXWXQRPZGWTP-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.76, ALogP 4.03, HBA 4, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): CC(=O)C1=C(NC(=O)c2ccc(F)cc2)CC2C1C2(C)C
InChIKey: LFGTVYBDYOONMK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.33, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: MOUUKMBXQLNVHK-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.48, ALogP 3.78, HBA 8, HBD 1, PSA 91.16, QED 0.5
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)C1CCCCC1
InChIKey: KUTMHRZIBQMRFY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.3, ALogP 3.28, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCOCCO)c3nc12
InChIKey: FYEXFOBMGHTSRB-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 437.46, ALogP 0.97, HBA 9, HBD 3, PSA 134.85, QED 0.28
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccccc2)cc1
InChIKey: XCFCGNZCNWBQCF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.31, ALogP 3.32, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1C
InChIKey: XRNYOELSZHDGIT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.37, ALogP 3.51, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2C(=O)CSc3ncccc32)c(C)c1
InChIKey: IAVBQSLVXXOVJH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.51, ALogP 3.31, HBA 5, HBD 1, PSA 65.54, QED 0.83
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccccc2)CC1
InChIKey: ULFCKZVHNLJQOA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.45, ALogP 3.32, HBA 8, HBD 0, PSA 77.55, QED 0.47
Compound (SMILES): S=C(NNc1ccc2ccccc2c1)NC1CCCCC1
InChIKey: NFNTVINKRQXSOP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.44, ALogP 3.96, HBA 2, HBD 3, PSA 36.09, QED 0.59
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)N=C1C
InChIKey: KVLMQDZZCMFHGR-VCHYOVAHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 19602.37 nM (pChEMBL 4.710000038146973)
Descriptors: MW 437.45, ALogP 2.95, HBA 7, HBD 3, PSA 130.23, QED 0.49
Compound (SMILES): Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1
InChIKey: JHONAAPETLFWPL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.39, ALogP 3.82, HBA 5, HBD 0, PSA 62.47, QED 0.65
Compound (SMILES): Nc1[nH]c(N=Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc12
InChIKey: MSLGDJPJOQVYIR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 337.38, ALogP 5.43, HBA 5, HBD 2, PSA 79.42, QED 0.49
Compound (SMILES): CN(C)c1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1
InChIKey: OLUNTPOWJDQIQS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.58, ALogP 4.12, HBA 5, HBD 1, PSA 82.08, QED 0.6
Compound (SMILES): Cc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1
InChIKey: QUUZKMCHPWALIS-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.97, ALogP 4.76, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccn1
InChIKey: CFFKWZMLWPANQE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.23, ALogP 2.24, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): CCC(=O)Oc1ccc2c(c1)OC1(OC(C)=O)OC(C)CC1=C2C
InChIKey: YRVGZUDDKGVJNY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.35, ALogP 3.19, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc23)cc1
InChIKey: WNBASYGWYGQUHA-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 468.56, ALogP 4.96, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2)c1ccco1
InChIKey: NEVMOMRLRQYLOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.87, ALogP 4.92, HBA 6, HBD 2, PSA 84.98, QED 0.49
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZYEPRALESRWPEV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.51, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)c2nonc12
InChIKey: BJJUETIRJVEVLQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4451.61 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.35, ALogP 2.61, HBA 8, HBD 2, PSA 135.66, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1ccccc1
InChIKey: NIKOGSHEFBGJHR-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 347.37, ALogP 4.17, HBA 6, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: RXUODGUHFUWEGU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.46, ALogP 3.14, HBA 8, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIKey: MDMGFFNYPHLZDG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.46, ALogP 2.72, HBA 4, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): COc1cccc(CSc2nc3ccccc3[nH]2)c1
InChIKey: LAWRJWNPRQNQIW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): N#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2
InChIKey: HSYQDFBBIQXQIR-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 419.46, ALogP 3.27, HBA 7, HBD 1, PSA 123.96, QED 0.6
Compound (SMILES): CCCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCCCC1
InChIKey: NHUPHSLWTIFEJA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.53, ALogP 4.88, HBA 5, HBD 0, PSA 56.89, QED 0.35
Compound (SMILES): CCCCn1c(S)nnc1-c1csc2c1CCCC2
InChIKey: SVWIIRUCJGMRDH-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 293.46, ALogP 3.97, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3cccc(Cl)c3)cc12
InChIKey: QQCLTLOMVJWKJT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.87, ALogP 7.21, HBA 3, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)c1
InChIKey: PXSUXVMSRROECL-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccccc2)no1
InChIKey: WITLEAROQNPIFK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 3.75, HBA 5, HBD 0, PSA 76.3, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN3CCCCC3C)n2)cc1
InChIKey: XWKUCTDWHUFMIF-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 368.48, ALogP 2.21, HBA 5, HBD 1, PSA 67.23, QED 0.85
Compound (SMILES): CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1
InChIKey: ZARDQFVCGYZNMP-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 469.95, ALogP 4.24, HBA 5, HBD 0, PSA 91.19, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)o1
InChIKey: LDPHYYSRZOMQRU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.13, ALogP 4.07, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccnc2ccccc12
InChIKey: GNSPUMPBYJIQBG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.47, ALogP 3.88, HBA 7, HBD 1, PSA 80.66, QED 0.53
Compound (SMILES): CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O
InChIKey: ZLXHZGOPLJVBHU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.52, ALogP 4.39, HBA 5, HBD 0, PSA 80.75, QED 0.35
Compound (SMILES): c1csc(C2C3=C(Nc4ncnn42)c2ccccc2OC3)c1
InChIKey: TXVAHHFZOAPEOR-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 308.37, ALogP 3.16, HBA 6, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: QEYZDTFILPJYQT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 332.88, ALogP 2.83, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)ccc1C
InChIKey: ZPSCCHYODBXWGI-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 487.6, ALogP 3.75, HBA 5, HBD 2, PSA 112.65, QED 0.53
Compound (SMILES): Cc1ccc2oc(-c3ccco3)nc2c1
InChIKey: MXIKTLQNGRXWBZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 199.21, ALogP 3.4, HBA 3, HBD 0, PSA 39.17, QED 0.6
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(F)c4)CC3)cc21
InChIKey: HASPBBZZYQNEOX-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 500.53, ALogP 2.83, HBA 6, HBD 2, PSA 94.88, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1
InChIKey: MSKCFCIHTYJLFT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.44, ALogP 3.89, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)no1
InChIKey: TYBBHDPTXSRXQF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.87, ALogP 4.81, HBA 6, HBD 1, PSA 82.18, QED 0.48