lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2c(c1)-c1nc3ccccc3n1C2=O
InChIKey: VKTUBCRJUGVAEU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.24, ALogP 2.4, HBA 4, HBD 1, PSA 72.19, QED 0.57
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(C)cc2)sc2c1CCC2
InChIKey: BDNIWCOOYXTKON-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.5, ALogP 4.75, HBA 4, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)o2)c1
InChIKey: FUGATMLBQOERIH-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.52, ALogP 2.8, HBA 8, HBD 1, PSA 123.86, QED 0.58
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1
InChIKey: MRMCBRMOIYBKEA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.59, ALogP 2.66, HBA 8, HBD 1, PSA 106.67, QED 0.38
Compound (SMILES): COc1ccc(Nc2cnn(-c3nc4ccccc4s3)c(=O)c2Cl)cc1
InChIKey: HYQUOVSOMUYSEM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.85, ALogP 4.25, HBA 7, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CC(C(=O)NCc1ccccc1)N1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: DNAWEMWOSXVNKG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.81, ALogP 2.21, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCC(C)n1c(=S)[nH]c2c(sc3ccc([N+](=O)[O-])cc32)c1=O
InChIKey: ITGATILNQMEVOW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.41, ALogP 4.15, HBA 6, HBD 1, PSA 80.93, QED 0.44
Compound (SMILES): CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OC
InChIKey: GCBNHXWNEWVMBQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.27, ALogP 4.24, HBA 5, HBD 1, PSA 48.95, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)NC(N=C(S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl
InChIKey: OTRUBPKKJPADQT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.88, ALogP 5.05, HBA 4, HBD 3, PSA 77.28, QED 0.25
Compound (SMILES): Br.CCCCCCCCCCCCn1ccc(=N)cc1
InChIKey: ANXKJACJVUEQOC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 262.44, ALogP 4.89, HBA 2, HBD 1, PSA 28.78, QED 0.55
Compound (SMILES): CCN=C(S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O
InChIKey: WIYJACKVBRGUOD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.3, ALogP 2.74, HBA 4, HBD 3, PSA 75.49, QED 0.32
Compound (SMILES): COc1ccc(C(CNC(=O)/C=C/c2c(Cl)nc3ccccn23)N(C)C)cc1
InChIKey: MIXBNEDTNYDYAG-VAWYXSNFSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92468 nM (pChEMBL 4.033999919891357)
Descriptors: MW 398.89, ALogP 3.43, HBA 5, HBD 1, PSA 58.87, QED 0.62
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)COc1ccc3ccccc3c1)CS(=O)(=O)C2
InChIKey: IEBILFMCVFVHBK-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.5, ALogP 3.24, HBA 6, HBD 1, PSA 90.29, QED 0.71
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CC(C)C)cc2)cc1
InChIKey: KTZOKBNSEILSJP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.54, ALogP 3.36, HBA 5, HBD 3, PSA 96.53, QED 0.59
Compound (SMILES): CCCOc1ccc([C@@H]2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIKey: XBTMHDZBIOQLFU-AVKWCDSFSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 461.52, ALogP 3.37, HBA 8, HBD 1, PSA 145.39, QED 0.68
Compound (SMILES): CC(C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O
InChIKey: SYABYJUMIQCIRA-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 288.3, ALogP 0.53, HBA 4, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): COc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C2=NCCC2)cc1
InChIKey: MSEDKMHNSKFFJB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.81, ALogP 4.58, HBA 3, HBD 1, PSA 53.93, QED 0.89
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1cccnc1)O2
InChIKey: VPUMAOYAZLMKHM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 1.8, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): CCSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIKey: PLDCCHJHPDTKRA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.31, ALogP 3.16, HBA 5, HBD 0, PSA 68.92, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: IJBSVVTYSRQCFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.48, ALogP 2.69, HBA 4, HBD 0, PSA 71.52, QED 0.84
Compound (SMILES): CC(C)Cn1nc(NC(=O)C2CCCO2)c2cc3ccccc3nc21
InChIKey: HJWNIUBMVRBASL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.41, ALogP 3.36, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(OC(=O)c3c(Cl)cccc3Cl)n2)c1
InChIKey: CJNXEPPAURGNDB-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 399.23, ALogP 5.15, HBA 5, HBD 0, PSA 72.21, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(=O)Nc2c(C)cccc2C)n1
InChIKey: AFSSXJXJTNEKBW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.47, ALogP 2.88, HBA 7, HBD 1, PSA 91.04, QED 0.54
Compound (SMILES): Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: VUCLFWSFUQONIV-ODLFYWEKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.42, ALogP 3.05, HBA 6, HBD 2, PSA 121.85, QED 0.47
Compound (SMILES): CCC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CO1
InChIKey: JURUVSLRDOZYPV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.36, ALogP 2.82, HBA 5, HBD 2, PSA 85.44, QED 0.89
Compound (SMILES): COc1ccccc1-c1nnc(Nc2nc3c(OC)cccc3s2)o1
InChIKey: BKUZENLLVMYPPT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 354.39, ALogP 4.11, HBA 8, HBD 1, PSA 82.3, QED 0.58
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)N1CCN(c2ccccc2)CC1
InChIKey: YPVIWTBNFRRWLS-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 379.49, ALogP 2.71, HBA 6, HBD 0, PSA 54.26, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1[N+](=O)[O-]
InChIKey: KOAFGOCTDBUHMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.39, ALogP 4.63, HBA 6, HBD 1, PSA 111.68, QED 0.29
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIKey: BDBKSQZFDAPJNK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.99, ALogP 3.32, HBA 6, HBD 1, PSA 53.4, QED 0.61
Compound (SMILES): O=C1NC(c2cc(Cl)cc([N+](=O)[O-])c2O)Nc2ccccc21
InChIKey: RNGPLDHVRJMNKJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.7, ALogP 2.81, HBA 5, HBD 3, PSA 104.5, QED 0.58
Compound (SMILES): COc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)coc2c1
InChIKey: SPKIWALLHCQPRP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.51, ALogP 2.58, HBA 6, HBD 0, PSA 80.06, QED 0.63
Compound (SMILES): Nc1cc(-c2ccc(Br)cc2)nc2cc(-c3ccccc3)nn12
InChIKey: ZARNPRLVNXTAQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.23, ALogP 4.41, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccc(F)cc1)c1ccco1
InChIKey: IIQFFIFLPYAVSV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP 2.22, HBA 6, HBD 2, PSA 72.95, QED 0.72
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1Cc1ccccc1
InChIKey: WHYINFJGTPOWOW-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 395.89, ALogP 2.82, HBA 4, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1
InChIKey: ZMVCRIFYVTXPMQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 20434 nM (pChEMBL 4.690000057220459)
Descriptors: MW 306.41, ALogP 3.66, HBA 4, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): COc1cccc(CC(=O)NCC2COc3ccccc3O2)c1OC
InChIKey: CBMVZZGLJFGZAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.38, ALogP 2.2, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1nccs1
InChIKey: VOVDBCMWGXKLHQ-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.19, ALogP 2.52, HBA 7, HBD 1, PSA 102.95, QED 0.67
Compound (SMILES): FC(F)(F)c1nnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1
InChIKey: VZUKLAWVFVOAFF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.78, ALogP 5.36, HBA 4, HBD 0, PSA 38.67, QED 0.62
Compound (SMILES): CN(Cc1cccs1)S(=O)(=O)c1cccs1
InChIKey: VAJSWMLHVNIYTP-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 273.4, ALogP 2.63, HBA 4, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): O=C(COC(=O)CC1CC2CCC1C2)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: JMKBYCXKJJPTSS-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 461.58, ALogP 3.25, HBA 6, HBD 2, PSA 113.93, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1
InChIKey: UWVBEALNNHEDTM-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 361.85, ALogP 2.61, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CNCCOc1ccccc1OC(C)C.O=C(O)C(=O)O
InChIKey: SVXCTCAGQCEMQK-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.29, ALogP 2.07, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): Cc1csc(NC(=O)c2cn3ccccc3n2)n1
InChIKey: KYGMKMVPCLAKKO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.31, ALogP 2.35, HBA 5, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): NC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2
InChIKey: MHCPASJYMYXRFW-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.52, ALogP 4.99, HBA 4, HBD 2, PSA 81.42, QED 0.59
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccc(C)cc3)c(=O)c21
InChIKey: BXMLHYFZRQZDSF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.5, ALogP 3.84, HBA 5, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): CCCCC1(CCCC)C(=O)N=C(Nc2cccc(C)c2)NC1=O
InChIKey: NVSZUDRANZPUOP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.44, ALogP 3.79, HBA 3, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): O=C(Cc1nc2ccccc2nc1O)c1ccccc1
InChIKey: KOQHYOQMYFQWPR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.28, ALogP 2.76, HBA 4, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): Cc1cccc(NCc2ccc(N(C)C)cc2)n1
InChIKey: RULLLABMTMSBGQ-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 241.34, ALogP 3.07, HBA 3, HBD 1, PSA 28.16, QED 0.89
Compound (SMILES): O=C(/C(=C\c1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: SYDFTGJKPSDTMO-NBVRZTHBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.83, ALogP 5.64, HBA 2, HBD 1, PSA 45.75, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2
InChIKey: AAUFIERBXVEOEY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.4, ALogP 3.22, HBA 5, HBD 1, PSA 80.76, QED 0.74
Compound (SMILES): CCCCC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1
InChIKey: DMSKQGMJOZXTGQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.3, ALogP 2.72, HBA 4, HBD 1, PSA 65.79, QED 0.93
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: KIAGOQTZBLEXDN-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 409.49, ALogP 2.27, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: YGOCEFIMJDLYPM-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.51, ALogP 3.14, HBA 8, HBD 2, PSA 85.09, QED 0.72
Compound (SMILES): Fc1ccc(NC(S)=Nc2cccc(Cl)c2)cc1
InChIKey: ICJNFEMTSFWIKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.76, ALogP 4.51, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Cc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O
InChIKey: NQIVDCVLRYNXGO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.33, ALogP 3.95, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc3c2=O)c1
InChIKey: LCZRTVNWGJZXPJ-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 506.61, ALogP 3.77, HBA 8, HBD 2, PSA 116.31, QED 0.29
Compound (SMILES): COc1ccccc1NCC(O)COc1ccc(C(C)(C)C)cc1.O=C(O)C(=O)O
InChIKey: JWKNZDQHKGAKGI-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 329.44, ALogP 3.84, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): O=C(O)/C(=C\c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: WOWNJYCKJCOVOH-OWBHPGMISA-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 411.93, ALogP 4.2, HBA 4, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIKey: YXHKYCUPYONBDS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85404 nM (pChEMBL 4.068999767303467)
Descriptors: MW 432.56, ALogP 1.68, HBA 6, HBD 0, PSA 101.06, QED 0.58
Compound (SMILES): CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1
InChIKey: MFIQMXOEHJHJQJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.43, ALogP 1.44, HBA 7, HBD 1, PSA 105.4, QED 0.83
Compound (SMILES): O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1
InChIKey: KXVAOSVMOONRFR-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 316.36, ALogP 1.96, HBA 5, HBD 1, PSA 81.16, QED 0.87
Compound (SMILES): CCCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: LBDKHEVUFPJWPE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.42, ALogP 4.44, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCc1ccc(F)cc1
InChIKey: AFOZQLWXQTUSCH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.8, ALogP 3.95, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): COc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c(OC)c1
InChIKey: WFTJGBFDQOVFOJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 345.4, ALogP 2.8, HBA 6, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): CCSc1nc(O)c(C#N)c(-c2ccccc2)n1
InChIKey: FJAZUDPNBVRXPS-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 257.32, ALogP 2.83, HBA 5, HBD 1, PSA 69.8, QED 0.68
Compound (SMILES): O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1
InChIKey: OIFTUXDRYUGIFJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 480.57, ALogP 3.4, HBA 6, HBD 2, PSA 109.86, QED 0.54
Compound (SMILES): Fc1ccc(NC(S)=NCCc2ccc(Cl)cc2)cc1
InChIKey: CAZHFDOAPGZBNA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.81, ALogP 4.42, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1c(C(=O)NC(C)C)oc2c1-c1n[nH]cc1CC2
InChIKey: BACWTNJCRHSDPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.31, ALogP 2.21, HBA 3, HBD 2, PSA 70.92, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cnn(CC)c2)cc1
InChIKey: LDTMSVZVALRAKM-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  6730 nM (pChEMBL 5.171999931335449)
Descriptors: MW 286.38, ALogP 3, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCCO
InChIKey: PEJHHXRCSYDQKY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.46, ALogP 1.83, HBA 7, HBD 2, PSA 109.48, QED 0.53
Compound (SMILES): COc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(O)nc2c1
InChIKey: PMBSCFVSSGAIJL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.54, ALogP 3.84, HBA 8, HBD 1, PSA 89.19, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1Br)c1ccc2c(c1)OCO2
InChIKey: QIOJRZNYRGOXID-FNORWQNLSA-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 331.17, ALogP 4.07, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1nn(CCC(N)=S)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: SOGVLVLJMVAFPR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.43, ALogP 4.16, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): O=C(CCl)N(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: RUDVYHQSPGKLTL-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 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 284.75, ALogP 4.07, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O
InChIKey: QQALCZKCRPGYCZ-FWSOMWAYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 457.53, ALogP 4.67, HBA 6, HBD 2, PSA 79.23, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)CSc1nc2ccccc2s1
InChIKey: AFXLHBRQFXVKKF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.58, ALogP 5.72, HBA 5, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): c1ccc2c(-c3nc(C4CCCCC4)no3)cc(-c3ccncc3)nc2c1
InChIKey: JZJPIZMQYGMHHS-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 356.43, ALogP 5.39, HBA 5, HBD 0, PSA 64.7, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CBKICCVIIMRDCR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CC(/C=C1\SC(=O)N(CCCC(=O)O)C1=O)=C\c1ccccc1
InChIKey: GYNBIQYSIWHSCB-MQZPGMTCSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 331.39, ALogP 3.53, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: JBFDVHIPOLZSCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.55, ALogP 7.24, HBA 5, HBD 0, PSA 33.2, QED 0.29
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCCCC1
InChIKey: JYQLTFKPZPHOIH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.34, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C(C)C)cc3)c2)CC1
InChIKey: HNWJKGZMZOPLRN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.56, ALogP 3.66, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cc2ccccc2o1
InChIKey: CCGGZVBFGUPEQD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.32, ALogP 4.17, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): C=CCNc1nc(N)c(C(=O)Nc2cc(C)on2)s1
InChIKey: KYHQFPIQWGQKRL-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 279.32, ALogP 1.87, HBA 7, HBD 3, PSA 106.07, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)C1
InChIKey: MZAQOOWXHQBKBK-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 266.34, ALogP 3.71, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(Oc2ccc(/C=C/C(=O)c3cccc(OC)c3)cc2[N+](=O)[O-])cc1
InChIKey: MCPYSXRDVSAVER-WUXMJOGZSA-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 405.41, ALogP 5.3, HBA 6, HBD 0, PSA 87.9, QED 0.22
Compound (SMILES): CCCCN=C(S)NNC(=O)c1nn(C)c(C)c1Cl
InChIKey: MXRUZDGXXZSXFB-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.82, ALogP 1.7, HBA 4, HBD 3, PSA 71.31, QED 0.26
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21
InChIKey: VHTSMQCKERNTNU-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  10920 nM (pChEMBL 4.961999893188477)
Descriptors: MW 433.47, ALogP 5.34, HBA 7, HBD 1, PSA 93.8, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2o1
InChIKey: VCSFCZWINCYADG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.93, ALogP 5.3, HBA 4, HBD 1, PSA 65.79, QED 0.45
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O
InChIKey: XZOACPDZZYNJER-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.77, ALogP 4.76, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): COCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: LIOBYCCONRGQOI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.88, ALogP 2.9, HBA 6, HBD 0, PSA 75.63, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1
InChIKey: KKTDAYOTVMBJGR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 250.25, ALogP 1.47, HBA 4, HBD 2, PSA 80.57, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C(C)C)c1
InChIKey: SQMFWJMPYREEDQ-NRFANRHFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.53, ALogP 3.72, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)NCc3ccco3)n12
InChIKey: LDKVGSIOGNQQRN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.47, ALogP 3.81, HBA 6, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1
InChIKey: UYMRLYWWRLAAJT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.31, ALogP 2.24, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIKey: RTWCUANPWWJYNE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.47, ALogP 1.53, HBA 6, HBD 0, PSA 90.71, QED 0.77