lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: UPMPGAPYHHIDIC-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 > 8380 nM (pChEMBL 5.077000141143799)
Descriptors: MW 520.66, ALogP 4, HBA 7, HBD 3, PSA 129.87, QED 0.2
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)coc2c1
InChIKey: UQJYVYGURXDYMJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.51, ALogP 4.1, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): Cc1ccc(C)c(CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)c1
InChIKey: LCPCJIAMADHAIS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.56, ALogP 6.12, HBA 3, HBD 1, PSA 34.03, QED 0.36
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: YOXALMGIRXSESP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 476.56, ALogP 4.08, HBA 7, HBD 2, PSA 104.65, QED 0.45
Compound (SMILES): CCN1CCSc2ccc(C(=O)NCc3ccccc3F)cc21
InChIKey: LDJNCBCUJZPRIR-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69507 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 330.43, ALogP 3.69, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccccc1
InChIKey: ATXRRRCIHZTEEH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.71, ALogP 3.03, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2c[n+](-c3ccc(Br)cc3)c3n2CCCS3)cc1.[Br-]
InChIKey: MVNMFEQDIZUTGN-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.42, ALogP 5.99, HBA 2, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIKey: VOIAOIUCLHQIEE-OVCLIPMQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.45, ALogP 3.09, HBA 5, HBD 2, PSA 86.92, QED 0.63
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: WJGPDDMXNBMVLR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.52, ALogP 2.42, HBA 7, HBD 2, PSA 98.3, QED 0.55
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: UXMOYMUVFYRMJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.21, ALogP 5.25, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): Cc1cccc([C@@H]2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: JXMYTVOBSFOHAF-HNNXBMFYSA-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 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: QDFYVVNIMWRVJO-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.32, ALogP 4.31, HBA 4, HBD 1, PSA 68.17, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1O
InChIKey: DPKLPMNMJJRIAS-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.46, ALogP 5.25, HBA 5, HBD 2, PSA 58.14, QED 0.53
Compound (SMILES): CCCc1ccc(-c2ccc(F)c(N)c2)nc1
InChIKey: PLFGZBNKKXCKMO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  1580 nM (pChEMBL 5.801000118255615)
Descriptors: MW 230.29, ALogP 3.42, HBA 2, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2.[Cl-]
InChIKey: CYGLVPDMUFBARI-UHFFFAOYSA-M
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 429.55, ALogP 6.64, HBA 1, HBD 0, PSA 8.81, QED 0.4
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIKey: AOZXPOYLBHEOGH-BQYQJAHWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12
InChIKey: AELDAMOGYZQRRC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.39, ALogP 3.83, HBA 4, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O
InChIKey: PNOHRUSRGMQJPS-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists of IAP-family anti-apoptotic proteins confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1513, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 = 65557 nM (pChEMBL 4.179999828338623)
Descriptors: MW 267.28, ALogP 2.47, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: ZAHQPTJLOCWVPG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1CCc1ccccc1
InChIKey: XXRIOKQEKUQJKH-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 378.82, ALogP 3.87, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: LDYNUQMYVUEJNR-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 422.53, ALogP 4.77, HBA 5, HBD 1, PSA 76.13, QED 0.49
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIKey: WWNZEBNZUMPJOU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID435024]
Measurement: IC50 = 39932.83 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495, ALogP 5.97, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21.[I-]
InChIKey: ODCLPOZOCCQQHY-UHFFFAOYSA-M
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 = 792.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
InChIKey: KEIUCUVLXYIYOS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.34, ALogP 1.67, HBA 6, HBD 0, PSA 80.05, QED 0.47
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: VDHCNRLQZRDOEF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.45, ALogP 3.03, HBA 7, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): Cc1cccc(CNc2cc(-c3cccc(NS(C)(=O)=O)c3)ncn2)c1
InChIKey: PUURVQPXLAFISS-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): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3Cl)ccc12
InChIKey: KJEDXPLVXJMUND-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, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 390.79, ALogP 4.41, HBA 4, HBD 1, PSA 76.74, QED 0.65
Compound (SMILES): O=C(CCO)c1ccc(O)cc1
InChIKey: LTEPZFZSPZASKJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 166.18, ALogP 0.96, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(NCc1cccs1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: LYAVSQAXRGJZJX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.43, ALogP 4.3, HBA 4, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PPFBVVKWYQVYKJ-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 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): COc1ccccc1N1N=C(c2cccs2)CC1c1ccccc1
InChIKey: OPVIXQGOGPJATJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.44, ALogP 5.11, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1
InChIKey: DIZFFEFTJSSWJW-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 273.34, ALogP 2.17, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): COc1cccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)c1OC
InChIKey: JAKFBMUCNCNEIU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.3, ALogP 4.18, HBA 7, HBD 1, PSA 61.2, QED 0.69
Compound (SMILES): CCN(CC)c1ccc2oc(=O)c(C)nc2c1
InChIKey: BZXSPQQTKVLHBT-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 232.28, ALogP 2.34, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCC1CCCC1
InChIKey: JHUQTSSHKCFBMA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.9, ALogP 5.1, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIKey: OBHPZGCUDBEXBJ-VJPWSNCUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.59, ALogP 6.61, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
InChIKey: BLLIIPIJZPKUEG-RUHBSJOASA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: PUBCHEM_BIOASSAY: Alpha-synuclein ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1954.34 nM (pChEMBL 5.710000038146973)
Descriptors: MW 526.54, ALogP 1.21, HBA 11, HBD 6, PSA 192.62, QED 0.27
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCl
InChIKey: FZASWUJFYQIWBM-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 346.65, ALogP 4.03, HBA 3, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): CSc1nc(N(C)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: DTGWISQJUROIQD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 412.54, ALogP 4.14, HBA 8, HBD 1, PSA 75.28, QED 0.39
Compound (SMILES): CN(Cc1ccco1)c1ccnc(-c2cccnc2)n1
InChIKey: BZERTTFZZIXOOW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 2.77, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(c4ccc(C)cc4)CSC3=C2C#N)cc1OC
InChIKey: NVSRSSDORVYGOS-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 451.55, ALogP 4.24, HBA 7, HBD 0, PSA 75.03, QED 0.67
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(Cl)cc2Cl)N1O
InChIKey: FSTCNVDYNLAILD-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.15, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): O=[N+]([O-])/C=C/c1c(OCc2ccccc2)ccc2ccccc12
InChIKey: QUECMXURWBAOJZ-OUKQBFOZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.33, ALogP 4.67, HBA 3, HBD 0, PSA 52.37, QED 0.51
Compound (SMILES): Clc1ccccc1-c1nccc(-n2ccnc2)n1
InChIKey: FXDOVHUSFOBQHP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.7, ALogP 2.98, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): CCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: SRFKDQJYERYDRY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.61, ALogP 3.77, HBA 8, HBD 1, PSA 85.69, QED 0.37
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccccc2C(F)(F)F)cn1
InChIKey: NHHPNKJIMKBERS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.33, ALogP 3.87, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): CCCN(CCC)c1ncnc2c1cnn2-c1ccc(OC)cc1
InChIKey: HIHZFTNEEQAKJI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.42, ALogP 3.45, HBA 6, HBD 0, PSA 56.07, QED 0.67
Compound (SMILES): CCOc1ccc(OCC(=O)Nc2nccs2)cc1
InChIKey: FOGZBSWKBDSQJL-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 278.33, ALogP 2.56, HBA 5, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc4c(c3)OCO4)c2c1
InChIKey: LXRGSBCXKYEARW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)cc1
InChIKey: AWSFSJFODHIOFI-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 4.83, HBA 9, HBD 0, PSA 79.13, QED 0.37
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
InChIKey: HEAMIFJGVRILPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.44, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): CCCc1cc(C(=O)Cc2ccc(C(=O)OCC)o2)c(O)cc1O
InChIKey: QTTFMEHZDLTCDR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.35, ALogP 3.25, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(Cc4ccc(F)cc4)c3n2)c1
InChIKey: ZETUPHUEYQPSLR-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.38, ALogP 3.13, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): CCCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1ccccn1
InChIKey: LYKJFXYAMIGMRT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 349.43, ALogP 4.09, HBA 4, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): Sc1nnc(-c2cc(-c3ccco3)[nH]n2)n1-c1cccc2ccccc12
InChIKey: WSLYXSIVPHXHRG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.41, ALogP 4.36, HBA 6, HBD 2, PSA 72.53, QED 0.47
Compound (SMILES): O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: XXPFGRVEANGYDQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 410.45, ALogP 1.48, HBA 6, HBD 2, PSA 109.41, QED 0.79
Compound (SMILES): Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c(C)c1
InChIKey: FEPIIASJWAXRBK-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 380.4, ALogP 2.51, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: YSZZSESTGDKXTF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 392.33, ALogP 2.64, HBA 6, HBD 0, PSA 86.22, QED 0.44
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CCCCC4)cc3cc2c1
InChIKey: NBVIJZCSUHGJCK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.35, ALogP 3.62, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccccc2O)on1
InChIKey: YKNHGENBUSXLPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 251.29, ALogP 4.02, HBA 3, HBD 1, PSA 46.26, QED 0.75
Compound (SMILES): Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: ZDYVBANLKXRHDJ-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 = 16267 nM (pChEMBL 4.789999961853027)
Descriptors: MW 312.35, ALogP 4.06, HBA 4, HBD 4, PSA 93, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: HSZLOKDLSZAZCH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12
InChIKey: JSCFSSXRGZMLJQ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4138 nM (pChEMBL 5.380000114440918)
Descriptors: MW 310.25, ALogP 3.35, HBA 3, HBD 2, PSA 45.15, QED 0.34
Compound (SMILES): CC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=c2oc3c(c21)C(C)=C(Nc1c(C)cc(O)cc1O)C(=O)C=3
InChIKey: VPEASJIRGSVXBF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 500.51, ALogP 3.13, HBA 9, HBD 6, PSA 152.26, QED 0.23
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc21
InChIKey: XSJVGJUQPNTJSP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 553.64 nM (pChEMBL 6.260000228881836)
Descriptors: MW 374.44, ALogP 5.08, HBA 4, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1nc2ccccc2[nH]1
InChIKey: XJQWNXKLHDLZNT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.27, ALogP 3.04, HBA 4, HBD 2, PSA 79.12, QED 0.52
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/C=C/c1ccco1
InChIKey: LICICFGYOWUDIY-QXAPVUDZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.29, ALogP 2.5, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N
InChIKey: GEYQVKFQQIYITE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.34, ALogP 3.09, HBA 7, HBD 0, PSA 93.94, QED 0.67
Compound (SMILES): COc1ccccc1C1CN(c2ccc(F)cc2F)N=C1c1cccs1
InChIKey: CSXDJDQEQGACBI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.42, ALogP 5.04, HBA 4, HBD 0, PSA 24.83, QED 0.64
Compound (SMILES): Cc1ccccc1-n1cnc2cc(NCc3cccs3)ccc21
InChIKey: JFJUSNBJRHZBJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.43, ALogP 5.01, HBA 4, HBD 1, PSA 29.85, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIKey: MOINIBIZINWBIH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.55, ALogP 4.2, HBA 10, HBD 1, PSA 112.14, QED 0.3
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)c(Nc3ccccc3C)n2c1
InChIKey: RUKTTYRDMIRNMF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)c(C)nc32)cc1
InChIKey: IHQHELNRDABFLX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.49, ALogP 4.3, HBA 8, HBD 0, PSA 87.97, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4cccc(C#N)c4)ncn3)c2c1
InChIKey: DSXFWBBIPMUQDK-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.43, ALogP 4.16, HBA 5, HBD 2, PSA 86.62, QED 0.53
Compound (SMILES): O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: KVFBUGRAAWCNBR-DTQAZKPQSA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 398.49, ALogP 1.94, HBA 5, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): CCN(CC)c1cccc(OC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: OYRDAFOOTKHBNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.41, ALogP 3.06, HBA 4, HBD 0, PSA 58.97, QED 0.86
Compound (SMILES): CN(C)c1ccnc(SCc2ccccc2Cl)c1C#N
InChIKey: NUHVXLHZDLUZRC-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 303.82, ALogP 3.96, HBA 4, HBD 0, PSA 39.92, QED 0.8
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: KCGMIJAMMIIVFQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.89, ALogP 3.91, HBA 6, HBD 0, PSA 66.88, QED 0.5
Compound (SMILES): CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIKey: GEUQHFHLRHDTPU-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  40110 nM (pChEMBL 4.396999835968018)
Descriptors: MW 355.42, ALogP 2.66, HBA 7, HBD 0, PSA 84.66, QED 0.72
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-MUCKBVKJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: HKWNCYKBLBCUHP-BQYQJAHWSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.27, ALogP 5.38, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): CC(=O)OCCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-]
InChIKey: QLVNLVGPQMNKFW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 392.39, ALogP 3.38, HBA 10, HBD 1, PSA 133.53, QED 0.19
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccccc1
InChIKey: ATXRRRCIHZTEEH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.71, ALogP 3.03, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: WJGPDDMXNBMVLR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.52, ALogP 2.42, HBA 7, HBD 2, PSA 98.3, QED 0.55
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: UXMOYMUVFYRMJA-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 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 467.21, ALogP 5.25, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): Cc1cccc([C@@H]2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: JXMYTVOBSFOHAF-HNNXBMFYSA-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 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: QDFYVVNIMWRVJO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 423.32, ALogP 4.31, HBA 4, HBD 1, PSA 68.17, QED 0.67
Compound (SMILES): CCCc1ccc(-c2ccc(F)c(N)c2)nc1
InChIKey: PLFGZBNKKXCKMO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.29, ALogP 3.42, HBA 2, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIKey: AOZXPOYLBHEOGH-BQYQJAHWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12
InChIKey: AELDAMOGYZQRRC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 336.39, ALogP 3.83, HBA 4, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: ZAHQPTJLOCWVPG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  1101 nM (pChEMBL 5.958000183105469)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14