lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: RRFMQRSLXDVIBU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.86, ALogP 4.13, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: RIDZRZGVVQZGPD-XDHOZWIPSA-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 484.58, ALogP 4.06, HBA 5, HBD 0, PSA 83.47, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/CN1CCSCC1
InChIKey: ZENCZLBDXHWVRN-HWKANZROSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 264.35, ALogP 2.66, HBA 4, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): Cc1ccc2c(COC(=O)C3=COCCO3)cc(=O)oc2c1
InChIKey: ZJLQKDZOKLLZTC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.28, ALogP 2.03, HBA 6, HBD 0, PSA 74.97, QED 0.64
Compound (SMILES): FCCCOc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1
InChIKey: OXXDZDANKONPNS-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 326.35, ALogP 4.69, HBA 3, HBD 0, PSA 35.01, QED 0.62
Compound (SMILES): CC(C)CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1
InChIKey: VVRMAPMDASACLE-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 421.53, ALogP 4.15, HBA 5, HBD 0, PSA 82.83, QED 0.42
Compound (SMILES): C=CCN(CC=C)CCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: JOGAZQIMKIEKFC-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 309.41, ALogP 4.53, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: KFKAEUKQQVPHHY-UHFFFAOYSA-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 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 458.81, ALogP 4.26, HBA 8, HBD 1, PSA 99.37, QED 0.57
Compound (SMILES): Cn1c(SCc2ccc(Br)cc2)nc2c(c1=O)SCC2
InChIKey: CUYLZCZSFHOVEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.31, ALogP 3.48, HBA 5, HBD 0, PSA 34.89, QED 0.61
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)n[nH]c1O
InChIKey: WGASOBUQZUNUIZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.32, ALogP 2.25, HBA 6, HBD 4, PSA 140.96, QED 0.43
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: ATCQUPCNWOZYRD-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 416.46, ALogP 2.68, HBA 7, HBD 1, PSA 114.63, QED 0.6
Compound (SMILES): COc1cccc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)c1OC
InChIKey: VHCLARFHWMFPRB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.3, ALogP 4.52, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1nnc(C2CC2)s1
InChIKey: NLHJENVWIWZJLA-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 387.9, ALogP 4.18, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(C2=NN=C(NCC3CCCO3)SC2)cc1
InChIKey: RXUFKHRJDTWTLV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.43, ALogP 2.22, HBA 6, HBD 2, PSA 75.08, QED 0.89
Compound (SMILES): CCCc1cc(=O)[nH]c(-n2nc3c(c2O)CCCC3)n1
InChIKey: NYVKPUSMCWUKIR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.32, ALogP 1.49, HBA 5, HBD 2, PSA 83.8, QED 0.89
Compound (SMILES): O=C(C1CCN(Cc2cc(Cl)ccc2O)CC1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: OTZCEMSKZXEDEO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.98, ALogP 3.6, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1.[Cl-]
InChIKey: ZPWUWWJKUYZCKZ-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.35, ALogP 3.79, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: ILJZPYKOBIVELE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.36, ALogP 5.05, HBA 4, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): COc1ccccc1C1(CC(=O)Nc2nccs2)CCOC(C(C)C)C1
InChIKey: WEAYXTHQDNTUMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 4.25, HBA 5, HBD 1, PSA 60.45, QED 0.82
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1Cl
InChIKey: KLKYRRPAKBREKC-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.3, ALogP 3.04, HBA 6, HBD 1, PSA 102.43, QED 0.68
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)o1
InChIKey: QZZAZCCIYBRTIZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 412.47, ALogP 1.17, HBA 8, HBD 1, PSA 123.86, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccc3OC)CC2)c1C
InChIKey: YGLXNWNMISTXHH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.59, ALogP 4.39, HBA 6, HBD 0, PSA 64.01, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C2\Sc3ccccc3N2C)cc1
InChIKey: UQGDGKXDRXRBGM-BOPFTXTBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 297.38, ALogP 3.96, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)cc1
InChIKey: DELSFVHNXIQIPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.46, ALogP 4.55, HBA 6, HBD 0, PSA 65.22, QED 0.45
Compound (SMILES): C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1
InChIKey: CTDRRYIPQMAFJO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.58, ALogP 3.89, HBA 7, HBD 1, PSA 92.26, QED 0.32
Compound (SMILES): CCc1c(C)nc2c(C)cccc2c1SCCC#N
InChIKey: BLCJFMITZKDTAW-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35899 nM (pChEMBL 4.445000171661377)
Descriptors: MW 270.4, ALogP 4.42, HBA 3, HBD 0, PSA 36.68, QED 0.61
Compound (SMILES): CC(=O)Oc1c(C)cc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: SJBCEYUECWKTOR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 383.19, ALogP 4.39, HBA 5, HBD 1, PSA 98.54, QED 0.37
Compound (SMILES): CCCC(=O)C1=C(NC)CC(c2ccccc2)CC1=O
InChIKey: JHKRTUQMVHOIDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.36, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)o1)Nc1nccs1
InChIKey: AQUBMHAFHOZWLP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.41, ALogP 2.84, HBA 8, HBD 1, PSA 90.14, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3C)o2)cc1OC
InChIKey: VDGKSLSMNIPNLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.46, ALogP 3.29, HBA 9, HBD 0, PSA 92.27, QED 0.35
Compound (SMILES): Cc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccc4cccnc4c2-3)cc1.[Br-]
InChIKey: RNPPZAGTOGYHEM-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 = 4278 nM (pChEMBL 5.369999885559082)
Descriptors: MW 467.39, ALogP 6.14, HBA 2, HBD 0, PSA 21.7, QED 0.29
Compound (SMILES): COc1cccc(NC(S)=NCc2ccc3c(c2)cc(C)n3C)c1
InChIKey: TXCTWELTOCQVEQ-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 = 702.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.46, ALogP 4.39, HBA 3, HBD 2, PSA 38.55, QED 0.42
Compound (SMILES): CCc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIKey: FFFAZJKACIYXDZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.3, ALogP 3, HBA 4, HBD 2, PSA 98.26, QED 0.65
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3Cl)CC2)n2cc(-c3ccccc3)nc2n1
InChIKey: MXYNGMIPFOZVCR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.92, ALogP 4.68, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cc(-c3ccccc3)[nH]n2)c1
InChIKey: RWFZAKSDPNBBPR-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 379.45, ALogP 3.63, HBA 7, HBD 2, PSA 77.85, QED 0.52
Compound (SMILES): O=C(NNc1ccc(F)cc1F)c1c(F)cccc1Cl
InChIKey: QVRFKZXKVYYXDJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.67, ALogP 3.51, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1c1ccc(Cl)cn1
InChIKey: QVDGVUOMFLHDLE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.83, ALogP 4.28, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): Cc1nc2c(-c3ccccc3)cnn2c(O)c1Cc1ccccc1
InChIKey: XSPDPQSNRBXFQP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.38, ALogP 4, HBA 4, HBD 1, PSA 50.42, QED 0.62
Compound (SMILES): Nc1c(C(=O)NC2CC2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C/c1ccco1
InChIKey: OMFVEJYIXKBOKQ-QXMHVHEDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.49, ALogP 5.11, HBA 6, HBD 2, PSA 94.29, QED 0.48
Compound (SMILES): CCCCn1c(-c2ccccc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIKey: RNZWTILXZREAFD-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 298.35, ALogP 1.89, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F
InChIKey: QEJBBELDFRRLJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.31, ALogP 4.61, HBA 4, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O
InChIKey: REZMHTGZGSOWNA-YBEGLDIGSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 4234.07 nM (pChEMBL 5.369999885559082)
Descriptors: MW 429.45, ALogP 4.02, HBA 7, HBD 1, PSA 114.12, QED 0.56
Compound (SMILES): Clc1ccc(OCc2cc(-c3ccccc3)no2)c(Cl)c1
InChIKey: LZTFBZHIRAVIKX-UHFFFAOYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.18, ALogP 5.23, HBA 3, HBD 0, PSA 35.26, QED 0.66
Compound (SMILES): CCCCn1c(=N)n(CC(O)COc2ccc(C)cc2)c2ccccc21.Cl
InChIKey: AZLPVDSMEKFZIT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.47, HBA 5, HBD 2, PSA 63.17, QED 0.65
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: OFBDAEXWWQGOFC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 543.58, ALogP 4.62, HBA 8, HBD 1, PSA 108.11, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl
InChIKey: WOBPZFKXPCYOLU-YBFXNURJSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.94, ALogP 5.7, HBA 5, HBD 1, PSA 70.75, QED 0.39
Compound (SMILES): Nc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: MBHQHCVQHAQQMY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 233.31, ALogP 2.72, HBA 2, HBD 3, PSA 67.15, QED 0.69
Compound (SMILES): CN1CC(C(=O)O)Cc2c1ccc1ccccc21
InChIKey: GGNBIXQFUHIOOZ-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 2.53, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): COc1cccc(C(=O)Oc2ccc3ccc(O)cc3c2)c1
InChIKey: PXEPETGAPOUCRC-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 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.31, ALogP 3.77, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O
InChIKey: HEUBAVZAMIRYAO-FNORWQNLSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 26780 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.14, ALogP 3.45, HBA 3, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1
InChIKey: ZFTMTDJVTXZRTE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 453.55, ALogP 3.17, HBA 9, HBD 1, PSA 98.88, QED 0.34
Compound (SMILES): Cc1ccccc1-n1c(SCc2ccccn2)nc2nnc(C)c-2c1N
InChIKey: TUFYOXXMIAFVDA-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 362.46, ALogP 3.65, HBA 7, HBD 1, PSA 82.51, QED 0.44
Compound (SMILES): COc1ccc(CNc2cc(C)nc3ncnn23)c(OC)c1
InChIKey: XWKWHYYJEFOSCT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.33, ALogP 2.06, HBA 7, HBD 1, PSA 73.57, QED 0.78
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3)nc2N2CCSCC2)cc1
InChIKey: MQIDYIRAWIJBEM-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 368.89, ALogP 4.41, HBA 5, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): CC(C)(C)N=C(S)NNC(=O)c1cccc(Br)c1
InChIKey: NNCRGZBERSELQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.25, ALogP 2.77, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): COc1ccc(-c2csc(Cc3nc(O)cs3)n2)cc1
InChIKey: DEWUTGDSFKAZLQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 304.4, ALogP 3.57, HBA 6, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1
InChIKey: ODSAIMOHNHBLEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.41, ALogP 3.81, HBA 7, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): COCCn1nnnc1CN(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2nc1O
InChIKey: CQGNRONIRSOMDO-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 469.59, ALogP 1.91, HBA 10, HBD 1, PSA 101.66, QED 0.45
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(C)cc3O)[nH]n2)c1
InChIKey: AJEGJMXIGLQBMU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.38, ALogP 3.36, HBA 5, HBD 3, PSA 96.47, QED 0.65
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3Cl)cnc21
InChIKey: WLIWGVCMYYBUHM-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.24, ALogP 3.7, HBA 5, HBD 0, PSA 52.71, QED 0.71
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)Oc3ccccc3)n2)cc1
InChIKey: QRANLPFERFBRNN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.41, ALogP 4.98, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Br.CC1(C(=O)CSc2nc3ccccc3s2)CCC(=O)O1
InChIKey: KOLQDNQYRGOBBT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.4, ALogP 3.05, HBA 6, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): CCSc1nnc(-c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2N)o1
InChIKey: VCOOKJPFTGEKLO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.55, ALogP 5.77, HBA 8, HBD 1, PSA 90.72, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: ZUUFZCASOATXJR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.29, ALogP 2.49, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): Cc1c(C(=O)N2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: COACEXIOFBENHB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.52, ALogP 3.36, HBA 5, HBD 0, PSA 80.06, QED 0.62
Compound (SMILES): CCOc1ccc(-c2nc(CCl)cs2)cc1.Cl
InChIKey: DYKJHUFSEJCYFN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 40673 nM (pChEMBL 4.389999866485596)
Descriptors: MW 253.75, ALogP 3.95, HBA 3, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): Cc1cccc(N=C(S)NCc2cccs2)c1C
InChIKey: XVFUNRWIAWXCIJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.43, ALogP 4.07, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c(C)c1
InChIKey: QYYFBIMEISFVDH-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 498.61, ALogP 1.92, HBA 5, HBD 3, PSA 120.6, QED 0.43
Compound (SMILES): COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3cccs3)cc12
InChIKey: ZSIXIIOPSAXEQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.43, ALogP 3.57, HBA 7, HBD 0, PSA 66.76, QED 0.38
Compound (SMILES): CCc1ccc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIKey: XGPGJZYXXIXRGK-QGOAFFKASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.47, ALogP 4.87, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): CCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cccc(C)c2nc1O
InChIKey: SGAVGCYOSNHLHH-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 426.57, ALogP 3.72, HBA 8, HBD 2, PSA 100.19, QED 0.51
Compound (SMILES): Cc1nn2c(c1-c1ccc(Cl)cc1)N=C(c1ccco1)CC2c1ccccc1
InChIKey: OLANKQQHIMCNCM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.87, ALogP 6.22, HBA 4, HBD 0, PSA 43.32, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CSCC(N)=O)cc1C
InChIKey: AKHAZTNCFSWKCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.34, ALogP 1.46, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c1
InChIKey: SYDQBKIFKQMYIG-MOSHPQCFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: NZAABZZVWXTTTF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.55, ALogP 2.52, HBA 6, HBD 1, PSA 101.37, QED 0.62
Compound (SMILES): CC(C)NC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: BSRGXLACZAYIMD-XNTDXEJSSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.84, ALogP 4.02, HBA 3, HBD 2, PSA 81.99, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cc(-c2ccccc2Cl)no1
InChIKey: WFZHMNZNALTBBV-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 338.75, ALogP 3.79, HBA 4, HBD 0, PSA 63.41, QED 0.68
Compound (SMILES): CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N12
InChIKey: BFCBHWDZHDMAAB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.58, ALogP 3.14, HBA 6, HBD 2, PSA 103.23, QED 0.59
Compound (SMILES): CC(C)Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: FWIOYRVBPHOHSN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.54, ALogP 3.26, HBA 8, HBD 2, PSA 111.55, QED 0.42
Compound (SMILES): COc1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: NSPFQFRJDFLOGQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 294.35, ALogP 4.3, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): Clc1ccccc1Cn1nnc2c(Nc3ccccc3)ncnc21
InChIKey: ZQJNMASSVHKBGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.79, ALogP 3.67, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CC1(C)CC2=Nc3ccccc3SC2=C(O)C1
InChIKey: WDQZUWAXBBYAAL-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 43892 nM (pChEMBL 4.360000133514404)
Descriptors: MW 245.35, ALogP 4.45, HBA 3, HBD 1, PSA 32.59, QED 0.73
Compound (SMILES): Cc1ccc2occ(/C=C/C(=O)O)c(=O)c2c1
InChIKey: RCUXFUGWNOGPQG-HWKANZROSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.22, ALogP 2.2, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: XDOVVRSHVNJNIN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  15490 nM (pChEMBL 4.809999942779541)
Descriptors: MW 410.27, ALogP 4.56, HBA 3, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2cccc(Br)c2)cn1
InChIKey: DAMPHSHRKORLSQ-FNORWQNLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 333.19, ALogP 3.5, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cl.Oc1ccc(COCc2ccccc2)c2cccnc12
InChIKey: ZHDHOHOGEBIQRP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.31, ALogP 3.66, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2O)nc1Cl
InChIKey: GMUOXEQRMCUFFK-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.7, ALogP 2.68, HBA 5, HBD 1, PSA 72.31, QED 0.69
Compound (SMILES): Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4)CC3)n2n1
InChIKey: AOYFSEZIFONEOO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  13700 nM (pChEMBL 4.86299991607666)
Descriptors: MW 501.6, ALogP 1.75, HBA 9, HBD 3, PSA 119.79, QED 0.3
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3ccco3)nc1-2
InChIKey: MRJLDXWMJDYSLA-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 312.35, ALogP 3.57, HBA 5, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCc3ccco3)c2c1
InChIKey: YLAXYEBUWDHFFA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 3.79, HBA 7, HBD 1, PSA 90.66, QED 0.63
Compound (SMILES): O=C1CC(c2cccc(F)c2)c2c(O)nc3ccccc3c2O1
InChIKey: LFXSLAPNGXZTTQ-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 309.3, ALogP 3.52, HBA 4, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: RKTUGFMPAHNAQA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 3.43, HBA 3, HBD 1, PSA 43.26, QED 0.8