lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)c(OC)c1OC
InChIKey: RPOONTYLVSDHLY-UDWIEESQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.46, ALogP 3.58, HBA 8, HBD 0, PSA 70.76, QED 0.46
Compound (SMILES): CCN1CCN(c2ccc(/N=C/c3ccccc3O)cc2)CC1
InChIKey: WLFWOPUZPHXQQU-HMMYKYKNSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 309.41, ALogP 3.28, HBA 4, HBD 1, PSA 39.07, QED 0.88
Compound (SMILES): O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: JCHNLKWQETXWGW-CAOOACKPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.41, ALogP 0.79, HBA 9, HBD 4, PSA 127.51, QED 0.34
Compound (SMILES): Cc1nnc(N/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)n1N.Cl
InChIKey: FEAFYDLTYCMPOT-MYHMWQFYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.37, ALogP 2.29, HBA 7, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)cc1
InChIKey: SMAJEDPVBPSWJD-VCHYOVAHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.4, ALogP 2.04, HBA 7, HBD 2, PSA 128.28, QED 0.62
Compound (SMILES): C/C(=N\c1ccc(C)cc1C)c1sc2ccccc2c1O
InChIKey: UUZQHPBAQBDUTQ-CPNJWEJPSA-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 295.41, ALogP 5.36, HBA 3, HBD 1, PSA 32.59, QED 0.63
Compound (SMILES): COc1cc(/C=N/Nc2nc(O)nnc2C)cc([N+](=O)[O-])c1O
InChIKey: XXAVQJFXFMQFLB-WLRTZDKTSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.27, ALogP 0.95, HBA 10, HBD 3, PSA 155.89, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccc2nccnc12)c1ccncc1
InChIKey: DOBBEWBZVIHIBM-VXLYETTFSA-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 277.29, ALogP 1.79, HBA 5, HBD 1, PSA 80.13, QED 0.58
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccccc1)c1csc(Nc2ccccc2)n1
InChIKey: HKURHPZOMWCKLB-HAVVHWLPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.45, ALogP 4.27, HBA 7, HBD 2, PSA 75.61, QED 0.37
Compound (SMILES): Br.OCCCn1c(-c2ccccc2)cs/c1=N\c1ccccc1
InChIKey: UJAOIPSDCIQXFU-TVWXOORISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.42, ALogP 3.83, HBA 4, HBD 1, PSA 37.52, QED 0.76
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: FBJSOOOJXVOJAL-LPYMAVHISA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.45, ALogP 4.75, HBA 6, HBD 2, PSA 79.51, QED 0.37
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: IWUOMZGADMZCHQ-CYVLTUHYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.83, ALogP 3.1, HBA 6, HBD 1, PSA 84.83, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XLOFTZPVFHISJO-BUVRLJJBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 7788 nM (pChEMBL 5.110000133514404)
Descriptors: MW 352.4, ALogP 4.06, HBA 4, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1
InChIKey: DYQYOFYQLMCDLW-JJFYIABZSA-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 381.87, ALogP 3.41, HBA 5, HBD 1, PSA 62.52, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ncccc12)c1cccc(Br)c1
InChIKey: GKUPVDUJJGVFGI-KEBDBYFISA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.21, ALogP 3.47, HBA 4, HBD 2, PSA 74.58, QED 0.55
Compound (SMILES): O=C(O)CC/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIKey: CWMOLBNXRMPNTF-IDUWFGFVSA-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 339.66, ALogP 2.47, HBA 5, HBD 3, PSA 111.88, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCCO2
InChIKey: MAGPIMSORQJBRF-RQZCQDPDSA-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 343.3, ALogP 1.84, HBA 7, HBD 2, PSA 123.29, QED 0.5
Compound (SMILES): O=C(N/N=C/c1c(Cl)[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: FQFYKTAOLDDPJP-KEBDBYFISA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.78, ALogP 3.36, HBA 4, HBD 2, PSA 75.71, QED 0.56
Compound (SMILES): CO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: KWMCYWDRIYQRSU-VAWYXSNFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 235.31, ALogP 3.57, HBA 4, HBD 1, PSA 41.82, QED 0.76
Compound (SMILES): Cc1nc(O)nc(O)c1/C=N/NC(=O)[C@H](C)N.Cl
InChIKey: LSHDWRMBQCEITN-JBODSKEHSA-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 239.24, ALogP -1.01, HBA 7, HBD 4, PSA 133.72, QED 0.39
Compound (SMILES): O=C1Nn2c(nc3c(c2=O)CCC3)/C1=N/Nc1cccc(Cl)c1
InChIKey: CLBYWVGOVKLLAU-UNOMPAQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.75, ALogP 1.29, HBA 6, HBD 2, PSA 88.38, QED 0.81
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)n1-c1ccccc1
InChIKey: GEMYDLUSDLTZTK-CJLVFECKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.45, ALogP 3.96, HBA 4, HBD 1, PSA 63.46, QED 0.85
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)n1-c1ccc(F)cc1
InChIKey: RWPVXLZEXFENAF-XQNSMLJCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.44, ALogP 4.1, HBA 4, HBD 1, PSA 63.46, QED 0.83
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIKey: ZXMQJAKDGXJMSE-FYJGNVAPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.42, ALogP 2.27, HBA 7, HBD 1, PSA 106.3, QED 0.44
Compound (SMILES): CCc1cc(/C(Cc2cscn2)=N\O)c(O)cc1O
InChIKey: MWOVTTKGCYDIBN-PTNGSMBKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.33, ALogP 2.54, HBA 6, HBD 3, PSA 85.94, QED 0.46
Compound (SMILES): CC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: WZQKAYDNQHZEQS-SILNSSARSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.38, ALogP 1.42, HBA 6, HBD 1, PSA 97, QED 0.82
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccccc3F)c3ccccc23)cc1
InChIKey: HJSYMFSLQFSSPA-DHRITJCHSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13820 nM (pChEMBL 4.860000133514404)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CCOc1cccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c1O
InChIKey: LPGGQSCGNNJPPA-LICLKQGHSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3562 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.4, ALogP 3.02, HBA 6, HBD 3, PSA 109.02, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)c1ccc(F)cc1)c1ccccn1
InChIKey: PHKNHJHCBOJBTD-LICLKQGHSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 257.27, ALogP 2.37, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): CCCN(/C=N/c1sc2c(c1C#N)CCCCC2)CCC
InChIKey: LOZVQUBWZGODMC-CPNJWEJPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.48, ALogP 4.67, HBA 3, HBD 0, PSA 39.39, QED 0.44
Compound (SMILES): C/C(CC(C)(C)C1CCCCC1)=N\NC(N)=S
InChIKey: GZHYISGBALYJAE-XNTDXEJSSA-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 255.43, ALogP 3.19, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=N/c2cnn(C)c2C(N)=O)cc1
InChIKey: RDNYXEFUCZMGTB-LZYBPNLTSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.32, ALogP 1.34, HBA 5, HBD 1, PSA 76.51, QED 0.85
Compound (SMILES): CN(C)/C=N/c1ncc(C(=O)c2ccccc2)s1
InChIKey: MJMCMPHWPCTTCY-OQLLNIDSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.33, ALogP 2.6, HBA 4, HBD 0, PSA 45.56, QED 0.48
Compound (SMILES): COc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(=O)c1ccncc1
InChIKey: GSBSAZLHADMKOJ-RQZCQDPDSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.3, ALogP 1.77, HBA 7, HBD 1, PSA 115.95, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)O/N=C1/C(=O)N(c2ccccc2)c2ccccc21
InChIKey: BLRVDLWNFSQTTE-CAPFRKAQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.36, ALogP 3.66, HBA 4, HBD 0, PSA 58.97, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)c(C)c1
InChIKey: SQJSGUXHLPYCJY-XAYXJRQQSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.54, ALogP 4.68, HBA 5, HBD 2, PSA 112.9, QED 0.56
Compound (SMILES): CN(/N=C\c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: GKOVHCFOVLXKFL-XYGWBWBKSA-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 396.45, ALogP 4.69, HBA 6, HBD 2, PSA 81.84, QED 0.29
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1
InChIKey: NAZXPGOWNUINLU-WSDLNYQXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.28, ALogP 3.84, HBA 6, HBD 0, PSA 88.28, QED 0.4
Compound (SMILES): O=C(N/N=C/C=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIKey: QDAVWXWMTBUHTM-HZSRDGRYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.31, ALogP 2.75, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1
InChIKey: DJZSZXWNCAOMDQ-YDZHTSKRSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3036.35 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.81, ALogP 4.7, HBA 5, HBD 2, PSA 87.99, QED 0.27
Compound (SMILES): Oc1ccccc1/N=C/c1ccc[nH]1
InChIKey: YJSKEQJZATYELD-MDWZMJQESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 186.21, ALogP 2.47, HBA 2, HBD 2, PSA 48.38, QED 0.7
Compound (SMILES): Oc1oc(-c2ccccc2)nc1/C=N/Cc1ccccc1
InChIKey: NSSRDMPOTKKYOY-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 3.67, HBA 4, HBD 1, PSA 58.62, QED 0.74
Compound (SMILES): CN(C)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIKey: FFXBEWGMIYXZCO-VZUCSPMQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.65, ALogP 1.85, HBA 5, HBD 1, PSA 78.97, QED 0.5
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2cc(Br)cc(Br)c2O)c1
InChIKey: KXEFYLLVDPYZBT-REZTVBANSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.05, ALogP 4.06, HBA 4, HBD 3, PSA 81.92, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)c2)c(C)c1
InChIKey: JXPUPBMNFQANRW-AJBULDERSA-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 556.69, ALogP 4.96, HBA 7, HBD 2, PSA 108.69, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\O)cc1
InChIKey: INGYIBGIPWINEO-OTYYAQKOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.28, ALogP 1.73, HBA 7, HBD 2, PSA 95.89, QED 0.61
Compound (SMILES): Fc1ccccc1/C=N/n1c(S)nnc1-c1cccnc1
InChIKey: UIQZEIHZCVHOLM-RQZCQDPDSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 299.33, ALogP 2.65, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): Cn1cccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl
InChIKey: CNLDMALHCJNTIR-CAOOACKPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.25, ALogP 3.76, HBA 6, HBD 1, PSA 48, QED 0.58
Compound (SMILES): Cc1cc(C)n(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n1
InChIKey: BNTRVQVADDUYIL-VIZOYTHASA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.31, ALogP 1.26, HBA 7, HBD 2, PSA 122.65, QED 0.49
Compound (SMILES): Cc1ncc(CO)c(/C=N/Nc2ccc(C(F)(F)F)cn2)c1O
InChIKey: QXPIWPPRIKEQDC-CGOBSMCZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 326.28, ALogP 2.45, HBA 6, HBD 3, PSA 90.63, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(O)c1
InChIKey: SSEZRFYDGVTHOK-BUVRLJJBSA-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 413.44, ALogP 3.41, HBA 7, HBD 2, PSA 101.63, QED 0.37
Compound (SMILES): Cc1ccc(-n2c(=O)/c(=C/c3ccncc3)s/c2=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIKey: XWNAWOZROCDOIL-URVVQECASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 476.56, ALogP 3.78, HBA 6, HBD 1, PSA 91.54, QED 0.4
Compound (SMILES): COc1cc(/C=N/Nc2nncc3ccccc23)cc(OC)c1OC
InChIKey: ILDMLMZWSAVSES-VXLYETTFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 338.37, ALogP 3.1, HBA 7, HBD 1, PSA 77.86, QED 0.55
Compound (SMILES): Cc1no[n+]([O-])c1COc1cccc(/C=N/Nc2nncn2N)c1
InChIKey: VIWWALJGIWUWAQ-GIDUJCDVSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.31, ALogP -0.05, HBA 10, HBD 2, PSA 143.32, QED 0.28
Compound (SMILES): CN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3Nc3ccccc3)n(C)c2=O)C(C)(C)c2ccccc21
InChIKey: NXFPIPUJFMOXNJ-YBUXZEIISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 521.65, ALogP 3.61, HBA 7, HBD 1, PSA 69.94, QED 0.44
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cc2c(ccc3ccccc32)o1
InChIKey: BYOYASAICAHUNR-SKRBABGKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.38, ALogP 5.02, HBA 3, HBD 1, PSA 54.6, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1
InChIKey: PAOMXTMEGYGJOW-SRZZPIQSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.39, ALogP 2.97, HBA 6, HBD 4, PSA 107.08, QED 0.32
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccccn2)cc1OC
InChIKey: GTMGOATVZUJYOY-MFKUBSTISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.45, ALogP 4.4, HBA 7, HBD 1, PSA 73.56, QED 0.37
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccoc2)cccc1[N+](=O)[O-]
InChIKey: BSCNNOUADNCDAD-VGOFMYFVSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.25, ALogP 2.26, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccoc2C)cc1
InChIKey: OQBDOAZKOJBAOB-FOKLQQMPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.32, ALogP 3.8, HBA 6, HBD 2, PSA 101.52, QED 0.45
Compound (SMILES): Cc1nnc(O)nc1N/N=C/c1ccco1
InChIKey: BHTLMFVNGMMZQD-BJMVGYQFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.2, ALogP 0.92, HBA 7, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JZGOBJGQFXAMSR-YDZHTSKRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 431.45 nM (pChEMBL 6.369999885559082)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): COc1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)cc1
InChIKey: VEXNWYFEDRWUDX-UDWIEESQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.35, ALogP 4.03, HBA 6, HBD 0, PSA 73.92, QED 0.52
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1
InChIKey: TUISUHYARYBUMY-BRJLIKDPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 524.65, ALogP 4.69, HBA 9, HBD 2, PSA 113.77, QED 0.17
Compound (SMILES): Cc1ccsc1/C=N\NC(=O)CC(=O)NCc1ccccc1
InChIKey: JVYFIJNSCNTALF-WQRHYEAKSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 315.4, ALogP 2.21, HBA 4, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: ORXCGXHVOYBNNM-PCKQUGLBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.37, ALogP 2.35, HBA 6, HBD 2, PSA 127.69, QED 0.47
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)c1cccnc1
InChIKey: JDMJAOVJVRIMCI-QOQWSJPFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.33, ALogP 2.63, HBA 5, HBD 1, PSA 72.81, QED 0.7
Compound (SMILES): CC1CCCC/C1=N\NC(=S)NCCc1ccccc1
InChIKey: DDFOTAVFXPUTFW-OBGWFSINSA-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 289.45, ALogP 3.26, HBA 2, HBD 2, PSA 36.42, QED 0.66
Compound (SMILES): COc1ccc(/C(C)=N/NC(=S)NCc2ccco2)cc1
InChIKey: YAMVRZQHRYYQSF-GZTJUZNOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.39, ALogP 2.68, HBA 4, HBD 2, PSA 58.79, QED 0.51
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(C)cc1
InChIKey: SPOHEWMWOZGZAN-OEAKJJBVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.53, ALogP 3.59, HBA 7, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N\N=C2c3ccccc3-c3ccccc32)c1O
InChIKey: CNEZTGQSLMTCBY-MTJSOVHGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.34, ALogP 4.15, HBA 5, HBD 1, PSA 88.09, QED 0.34
Compound (SMILES): C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12
InChIKey: NJIKLALXAPYTCW-BUVRLJJBSA-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 414.47, ALogP 3.38, HBA 8, HBD 3, PSA 103.35, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: GNZKYWDVQRKXDL-LICLKQGHSA-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 355.38, ALogP 2.94, HBA 8, HBD 1, PSA 95.44, QED 0.32
Compound (SMILES): C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: QNFHCWXWQLNHQX-RCCKNPSSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.86, ALogP 3.79, HBA 5, HBD 0, PSA 61.98, QED 0.45
Compound (SMILES): C/N=C1/c2c(-c3ccccc3)c3cc(OC)ccc3n2CCN1C.Cl
InChIKey: HSMTXGMZYXJGHV-CFRCJOIHSA-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 319.41, ALogP 3.64, HBA 3, HBD 0, PSA 29.76, QED 0.72
Compound (SMILES): CC(C)c1ccc(OCc2cccc(C(=O)N/N=C/c3cccnc3)c2)cc1
InChIKey: GNNCLSPMYYSQBW-MFKUBSTISA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 373.46, ALogP 4.55, HBA 4, HBD 1, PSA 63.58, QED 0.49
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])s1)C1COc2ccccc2O1
InChIKey: XXTQEWLVRQUOKU-CHHVJCJISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.32, ALogP 1.95, HBA 7, HBD 1, PSA 103.06, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1ccc(N(C)C)cc1
InChIKey: VJJOTYKPIBLLAN-LDADJPATSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.35, ALogP 2.3, HBA 4, HBD 1, PSA 57.59, QED 0.69
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1cccc(C)c1
InChIKey: ZTBUBWXLRCXSOT-ZCXUNETKSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 310.38, ALogP 3.65, HBA 4, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2nnnc2N)c(O)c1
InChIKey: ZKIHTCZCKHEBBF-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.32, ALogP 0.69, HBA 8, HBD 2, PSA 105.45, QED 0.78
Compound (SMILES): CC1=C(CC/C(C)=N/NC(N)=S)C(C)(C)CCC1
InChIKey: DKQMLPXOHCSIOD-LFIBNONCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.44, ALogP 3.5, HBA 2, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): CC1C/C(=N/NC2=NC(=O)CS2)CC(C)(C)C1
InChIKey: GKIBALMFDWYXPK-ZROIWOOFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 253.37, ALogP 2.41, HBA 4, HBD 1, PSA 53.82, QED 0.73
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2)nc(NCc2ccccc2)n1
InChIKey: TWMNSQGYKDIDRO-KGENOOAVSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 317.4, ALogP 3.84, HBA 5, HBD 2, PSA 62.2, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1ccccn1
InChIKey: CLOZMIQNMSWSMT-REZTVBANSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.16, ALogP 2.34, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)c1cnccn1
InChIKey: LYJQREZLYZWSAY-FFBKCXOWSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.24, ALogP 1.5, HBA 5, HBD 1, PSA 80.38, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)c1no[n+]([O-])c1/C(=N/O)C(C)(C)C
InChIKey: VAXDKXBRJKIMBJ-LCYFTJDESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.3, ALogP 1.76, HBA 6, HBD 1, PSA 102.63, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)O/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: FRUSCHINENZAQR-LDADJPATSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.34, ALogP 3.25, HBA 4, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(N=CC(C#N)=C(O)OCC)c2ccc(OC)c(OC)c2c1
InChIKey: WJEGIHQZGQUQQX-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 398.42, ALogP 4.07, HBA 8, HBD 1, PSA 110.37, QED 0.31
Compound (SMILES): O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1cccc(Br)c1
InChIKey: CQCCFFSLGUTDSM-LSFURLLWSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.2, ALogP 4.03, HBA 3, HBD 2, PSA 53.49, QED 0.59
Compound (SMILES): C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21
InChIKey: FZRBBCOQBHZGEI-HNENSFHCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.47, ALogP 1.55, HBA 7, HBD 0, PSA 84.64, QED 0.46
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1cccs1
InChIKey: IPOYPASHMASOHF-NTEUORMPSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6128 nM (pChEMBL 5.210000038146973)
Descriptors: MW 286.39, ALogP 3.18, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2cc(C)ccc2[nH]1
InChIKey: GIEJOHSDEDUIKL-RUORAUPOSA-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 286.36, ALogP 3.34, HBA 5, HBD 3, PSA 96.55, QED 0.35