lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NNC(=O)c1ccc(Cl)cc1
InChIKey: BYAVRLNSLWIZLL-VAWYXSNFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.77, ALogP 3.36, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)O/N=C1\CCS(=O)(=O)c2sccc21
InChIKey: BPJAUPJAHPJOEU-DTQAZKPQSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 942.5 nM (pChEMBL 6.03000020980835)
Descriptors: MW 335.41, ALogP 2.8, HBA 6, HBD 0, PSA 72.8, QED 0.62
Compound (SMILES): O=C(O/N=C(\c1ccccc1)c1ccccn1)c1cccc2ccccc12
InChIKey: SEZNZZNGJOKCKO-YYDJUVGSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.39, ALogP 4.84, HBA 4, HBD 0, PSA 51.55, QED 0.3
Compound (SMILES): CN(/N=C1\C(=O)N(C)c2ccccc21)c1ccccc1
InChIKey: YEOUWTZTOBNTCU-ICFOKQHNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.32, ALogP 2.5, HBA 3, HBD 0, PSA 35.91, QED 0.78
Compound (SMILES): COc1ccc(/N=C/c2c(O)[nH]c3ccccc23)cc1OC
InChIKey: LMGWAAJVIRQZTB-VCHYOVAHSA-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 296.33, ALogP 3.64, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(N2CCOCC2)cc1
InChIKey: MAAPFQLDHRYIPB-CXUHLZMHSA-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 257.3, ALogP 1, HBA 6, HBD 0, PSA 55.54, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: JOQSPBHDPMUPDB-ZMOGYAJESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.83, ALogP 4.65, HBA 3, HBD 2, PSA 70.14, QED 0.4
Compound (SMILES): C/C(=N/Nc1nc(C)cc(-c2ccccc2)n1)c1ccco1
InChIKey: XBMYNVZJGFJCAE-MOSHPQCFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 3.88, HBA 5, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): Nc1nonc1N/N=C/c1c(O)ccc2ccccc12
InChIKey: QQNWJPFMAYYSPQ-VIZOYTHASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.26, ALogP 1.96, HBA 7, HBD 3, PSA 109.56, QED 0.49
Compound (SMILES): C/C(=N\Nc1nncc2ccccc12)c1ccc(OCC(=O)N(C)C)cc1
InChIKey: JEGBIHCCFKMVQV-HYARGMPZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 2.93, HBA 6, HBD 1, PSA 79.71, QED 0.54
Compound (SMILES): Clc1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Br
InChIKey: RBYNZXGGTOXOGC-NGYBGAFCSA-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 351.59, ALogP 3.84, HBA 5, HBD 0, PSA 56.21, QED 0.67
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccc2ccccc2c1
InChIKey: BIRWTTWUXZKXOU-CAOOACKPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.3, ALogP 1.49, HBA 7, HBD 1, PSA 115.31, QED 0.43
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: LXNDODURWDYXQU-FPTZMINZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.22, ALogP 3.92, HBA 4, HBD 1, PSA 59.28, QED 0.36
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1O
InChIKey: OOAQOQQMVJTXIL-CXUHLZMHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.29, ALogP 2.99, HBA 6, HBD 2, PSA 79.88, QED 0.57
Compound (SMILES): COC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)/N=C/c1ccccc1O
InChIKey: DMTDAYGSJBMKSW-BUVRLJJBSA-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 423.34, ALogP 3.88, HBA 5, HBD 1, PSA 62.13, QED 0.36
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccc(C)cc1
InChIKey: VJUWYHDXCCBIJU-DEDYPNTBSA-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 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.36, ALogP 2.52, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc3s/c(=C\c4ccco4)c(=O)n3n2)cc1
InChIKey: QGJPSKVEPWIBTQ-LCYFTJDESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.35, ALogP 2.27, HBA 6, HBD 0, PSA 60.4, QED 0.57
Compound (SMILES): N#C/C(=C(\O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
InChIKey: XRMRDISRRJTXFO-MHWRWJLKSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 345.19, ALogP 4.73, HBA 4, HBD 3, PSA 84.73, QED 0.47
Compound (SMILES): COc1nc(N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc(N2CCOCC2)n1
InChIKey: PIQGWKMAZBGVPA-UDWIEESQSA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.41, ALogP 2.33, HBA 11, HBD 1, PSA 141.04, QED 0.34
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O
InChIKey: GWSYJRBJNMBXTL-KGENOOAVSA-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 397.48, ALogP 2.62, HBA 9, HBD 2, PSA 99, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2sccc2C)c2ccccc2n1
InChIKey: DNYGCFCSLRQZIP-ZVHZXABRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.49, ALogP 5.04, HBA 5, HBD 1, PSA 63.58, QED 0.38
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3C)c2C)c1
InChIKey: NUIVBPDXAWOGNC-YDZHTSKRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.44, ALogP 4.38, HBA 5, HBD 1, PSA 89.53, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c(C)o1
InChIKey: UITSARPQYVOGDQ-VZGLCWHJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.31, ALogP 3.23, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): Cc1cccc(N/N=C/c2ccncc2)c1
InChIKey: YQVOGVFHZKRINR-XNTDXEJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 211.27, ALogP 2.84, HBA 3, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1F)c1cc2ccccc2o1
InChIKey: WAAIAVPUYIIDES-UDWIEESQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.33, ALogP 3.49, HBA 4, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): COc1ccc2o/c(=N\O)c(C(=O)Nc3ccc(C)cc3)cc2c1
InChIKey: ACVNKAXNJVSYQE-ZZEZOPTASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.34, ALogP 3.29, HBA 5, HBD 2, PSA 84.06, QED 0.57
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl
InChIKey: RFENSNCMPVMFQR-AUEPDCJTSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 459.91, ALogP 3.15, HBA 7, HBD 2, PSA 109.99, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1
InChIKey: PTDSKEPUQZDKMD-JZJYNLBNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.5, ALogP 3.55, HBA 6, HBD 1, PSA 99.22, QED 0.49
Compound (SMILES): O=C(O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: RIQJRDLUIUGNFI-PCKQUGLBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.3, ALogP 3.4, HBA 5, HBD 2, PSA 104.83, QED 0.48
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2sccc2C)no1
InChIKey: QJTWICGSVOTYSP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.29, ALogP 2.12, HBA 5, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): CC(Nc1c([N+](=O)[O-])c(=O)oc2ccccc12)C(Cl)c1ccccc1
InChIKey: KZHVJVXQGZPYNM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.78, ALogP 4.48, HBA 5, HBD 1, PSA 85.38, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)cc1)C1C(=O)c2ccccc2C1=O
InChIKey: TZUWUFWHLZKQBU-KEBDBYFISA-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 385.22, ALogP 3.25, HBA 4, HBD 1, PSA 75.6, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1ccc(Br)s1
InChIKey: AUHFAVGFRNBQSW-OVCLIPMQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.21, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1OC
InChIKey: IESDEJUEOADSNF-BUVRLJJBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 452.54, ALogP 3.43, HBA 8, HBD 1, PSA 85.28, QED 0.44
Compound (SMILES): N/N=C(\Cc1cscn1)c1ccc(O)cc1O
InChIKey: ZGSZQNACRIWTMG-GXDHUFHOSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  53350 nM (pChEMBL 4.2729997634887695)
Descriptors: MW 249.29, ALogP 1.46, HBA 6, HBD 3, PSA 91.73, QED 0.44
Compound (SMILES): Cc1ccccc1N/N=C1\CCCNC1=O
InChIKey: IDMYZZXLGGLCOS-RVDMUPIBSA-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 217.27, ALogP 1.67, HBA 3, HBD 2, PSA 53.49, QED 0.74
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(COc2ccccc2-c2ccccc2)cc1
InChIKey: JGTZCEUJIACVTN-MTDXEUNCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.48, ALogP 5.6, HBA 5, HBD 1, PSA 93.83, QED 0.21
Compound (SMILES): O/N=C(/CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: AALSXVYLEMDJDV-SDXDJHTJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.33, ALogP 3.27, HBA 4, HBD 1, PSA 51.05, QED 0.53
Compound (SMILES): C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1
InChIKey: NSWACQRWOQRBDV-XMHGGMMESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.38, ALogP 3.27, HBA 6, HBD 1, PSA 80, QED 0.51
Compound (SMILES): Cc1cccc(N/N=C/c2ccccc2O)c1
InChIKey: BYWBTFMAPMSBSB-XNTDXEJSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.28, ALogP 3.15, HBA 3, HBD 2, PSA 44.62, QED 0.62
Compound (SMILES): Cc1cccc(/N=C/c2c(O)oc3ccccc3c2=O)n1
InChIKey: CSOGDUZILGJWGR-RQZCQDPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.28, ALogP 2.95, HBA 5, HBD 1, PSA 75.69, QED 0.73
Compound (SMILES): C/C(CCC(C)C)=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: HIGCHVZJHGVARA-XNTDXEJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.39, ALogP 2.47, HBA 6, HBD 2, PSA 127.69, QED 0.45
Compound (SMILES): Cc1ccc(/C=N/NC(=S)NC2CCCCC2)o1
InChIKey: PFFACAUEOWYDHH-NTEUORMPSA-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 265.38, ALogP 2.72, HBA 3, HBD 2, PSA 49.56, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1cc(C)[nH]n1)c1cccs1
InChIKey: HWUGSOASARVEJH-MDWZMJQESA-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 248.31, ALogP 1.93, HBA 4, HBD 2, PSA 70.14, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: UNYWPVHQAQLYED-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1058.7 nM (pChEMBL 5.974999904632568)
Descriptors: MW 544.63, ALogP 3.03, HBA 7, HBD 2, PSA 115.89, QED 0.47
Compound (SMILES): CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1
InChIKey: PGJHPHPFFIQELK-KOEQRZSOSA-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 569.64, ALogP 3.74, HBA 8, HBD 2, PSA 119.22, QED 0.32
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2cccc3nsnc23)cc(OC)c1OC
InChIKey: QKDUTIJNYHZOPW-GIJQJNRQSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.42, ALogP 2.87, HBA 8, HBD 2, PSA 106.96, QED 0.5
Compound (SMILES): C(=N/Nc1ccccn1)\c1ccc2c(c1)OCCO2
InChIKey: MTOAUEAVMNQCJU-MHWRWJLKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.28, ALogP 2.3, HBA 5, HBD 1, PSA 55.74, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1nc(O)c2ccccc2n1
InChIKey: MDZQPXZRPVVIJO-RQZCQDPDSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 293.29, ALogP 1.49, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3O)nc2O)cc1OC
InChIKey: CMPAUHRNQHFETD-KEBDBYFISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.39, ALogP 2.04, HBA 10, HBD 4, PSA 142.21, QED 0.35
Compound (SMILES): CCOCCO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: VWGXEKBLZBTYKZ-CCEZHUSRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 293.39, ALogP 3.97, HBA 5, HBD 1, PSA 51.05, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1
InChIKey: CKLNWOMKWVWFPZ-LGJNPRDNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.35, ALogP 4.21, HBA 6, HBD 2, PSA 97.61, QED 0.4
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)c1
InChIKey: HHPHIXZDSKXPNI-CVKSISIWSA-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 441.52, ALogP 4.19, HBA 7, HBD 1, PSA 103.23, QED 0.42
Compound (SMILES): Oc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1
InChIKey: CEZSIEYRNYQISC-KOEQRZSOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.47, ALogP 4.11, HBA 4, HBD 1, PSA 39.07, QED 0.71
Compound (SMILES): N#C/C(=C/Nc1cccnc1Cl)C(N)=S
InChIKey: IPXLDEFVSJSNJQ-WAYWQWQTSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 238.7, ALogP 1.84, HBA 4, HBD 2, PSA 74.73, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1C
InChIKey: RDYDBCPYYQVGCV-ACCUITESSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 267.32, ALogP 2.74, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(C2CCCC/C2=N/OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: YVLYOZLSBBAAJJ-UZYVYHOESA-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 387.37, ALogP 4.87, HBA 6, HBD 0, PSA 107.87, QED 0.52
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3cccnc3)n2)c(Cl)c1
InChIKey: STHOOYABVADJOH-UFWORHAWSA-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 349.25, ALogP 4.96, HBA 5, HBD 1, PSA 50.17, QED 0.54
Compound (SMILES): NC(=O)c1c(/N=C/c2cccnc2)sc2c1CCCC2
InChIKey: QLSCVJZEOPPDSB-GIJQJNRQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.37, ALogP 2.87, HBA 4, HBD 1, PSA 68.34, QED 0.88
Compound (SMILES): COc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1
InChIKey: CNRZNTIEGRHJGU-PLZCPHGYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 466.59, ALogP 1.25, HBA 8, HBD 0, PSA 78.57, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(/N=C/c2nc(-c3ccc(C)cc3)oc2O)cc1
InChIKey: FYOFTVHQQBLAOR-RGVLZGJSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.36, ALogP 4.06, HBA 5, HBD 2, PSA 87.72, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)O/N=C2\CCCc3ccccc32)cc1
InChIKey: RYVQMPQKETVJOU-HTXNQAPBSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.34, ALogP 3.89, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): C=CCc1cccc(/C=N/c2ncccc2O)c1O
InChIKey: LCTAMCLZYLAASE-LICLKQGHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 254.29, ALogP 2.97, HBA 4, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccs2)s1
InChIKey: XRQHVHXIZQRRNU-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.35, ALogP 2.88, HBA 4, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COc1cc(/C=N/O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: UNVDOFRLFOJNHX-CXUHLZMHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.29, ALogP 2.99, HBA 6, HBD 1, PSA 94.19, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2cnc(/N=C/N(C)C)s2)cc1
InChIKey: ISAPSSRLTVHWFS-CXUHLZMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.36, ALogP 2.6, HBA 5, HBD 0, PSA 54.79, QED 0.48
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C\C=C/c1ccco1
InChIKey: GJORQZSZENSKHG-WKRSCZHDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.44, ALogP 2.21, HBA 5, HBD 1, PSA 61.08, QED 0.61
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(Br)ccc1O
InChIKey: VZMJMBVAVADAHD-DJKKODMXSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7180 nM (pChEMBL 5.144000053405762)
Descriptors: MW 358.2, ALogP 3.4, HBA 3, HBD 3, PSA 77.48, QED 0.5
Compound (SMILES): O=C(O)CC1SC(N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)=NC1=O
InChIKey: FMMVOQOHIRLJRS-CNHKJKLMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 54080 nM (pChEMBL 4.269999980926514)
Descriptors: MW 422.81, ALogP 2.9, HBA 8, HBD 2, PSA 147.4, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/NC(=O)c3c(C)nc4ccccn34)o2)cc1
InChIKey: MMOHUPAMXARXGL-VULFUBBASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.48, ALogP 2.56, HBA 7, HBD 3, PSA 130.1, QED 0.23
Compound (SMILES): COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OCC(C)C)cc2)S(C)(=O)=O)cc1
InChIKey: PMBKIAZOSXRPHN-OEAKJJBVSA-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 447.56, ALogP 3.03, HBA 6, HBD 1, PSA 97.3, QED 0.45
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccccc1O
InChIKey: YYJWFIDZCNSTJL-WLRTZDKTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.24, ALogP 0.04, HBA 8, HBD 2, PSA 135.54, QED 0.45
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: DPENFQFKWBCPJX-CAOOACKPSA-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 287.31, ALogP 2.69, HBA 2, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: CRTZYGFKZXHLNS-FYJGNVAPSA-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 349.39, ALogP 3.81, HBA 5, HBD 1, PSA 76.72, QED 0.54
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(C#N)cc1
InChIKey: NKGBYJPYLDRNDF-SFQUDFHCSA-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 290.35, ALogP 2.02, HBA 6, HBD 1, PSA 106.11, QED 0.51
Compound (SMILES): CC(C)(C)NC(=S)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIKey: KTCZPVMDPQRDKL-GIDUJCDVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.15, ALogP 3.51, HBA 3, HBD 3, PSA 56.65, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(-n2ccnc2)cc1
InChIKey: LPJPUSLJGXUAPS-KOEQRZSOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.49, ALogP 4.09, HBA 5, HBD 1, PSA 68.51, QED 0.51
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(C)o1
InChIKey: PBKFDTYALCIIGT-WNAAXNPUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.52, ALogP 5.37, HBA 7, HBD 1, PSA 90.49, QED 0.59
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)cc1
InChIKey: XKVSUNXDCJCNHY-UFWORHAWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.42, ALogP 2.03, HBA 10, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: YQCFAEMVNOIYGG-RRIZBAIASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.95, ALogP 4.95, HBA 8, HBD 2, PSA 93.65, QED 0.3
Compound (SMILES): O=C1CCC/C(=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)C1
InChIKey: ISDNZHWIUCSBKJ-PLRJNAJWSA-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 447.52, ALogP 3.78, HBA 5, HBD 1, PSA 95.91, QED 0.62
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccc(OC)cc3O)ccc21
InChIKey: CZAWCWQSNHGUEK-WSDLNYQXSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 366.42, ALogP 3.23, HBA 6, HBD 2, PSA 88.74, QED 0.54
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1
InChIKey: DGJCVAOXDRYQBB-XDHOZWIPSA-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 307.35, ALogP 2.94, HBA 5, HBD 1, PSA 67.48, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\CCCN2CCN(c3ccc(OC)cc3)CC2)CC1
InChIKey: KKVKJNBXNJPFLR-YJZCZVOBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 499.61, ALogP 1.62, HBA 9, HBD 2, PSA 110.43, QED 0.53
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3sc(C)c(C)c23)cc1
InChIKey: RKWJWMLHMVKYGK-UFWORHAWSA-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 312.4, ALogP 3.76, HBA 6, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1ccco1)N/N=C/c1cc(Br)ccc1O
InChIKey: PLOJNYJHXKMEOC-REZTVBANSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.17, ALogP 1.63, HBA 5, HBD 3, PSA 103.93, QED 0.55
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: QWTHCJLEDVZWJN-AFUMVMLFSA-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 488.95, ALogP 3.95, HBA 7, HBD 1, PSA 103.29, QED 0.28
Compound (SMILES): N#Cc1c(Cl)nc(N/N=C/c2ccccc2)c(Cl)c1Cl
InChIKey: KYQWHMPSDLOJMD-CNHKJKLMSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.59, ALogP 4.36, HBA 4, HBD 1, PSA 61.07, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccoc2C)s1
InChIKey: XVROMXHMMIUPRJ-NTUHNPAUSA-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 248.31, ALogP 2.72, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): CC(/C=N/N1CCN(Cc2ccccc2)CC1)=C\c1ccccc1
InChIKey: HBIXGQWYCSADMV-PNLNHYMSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.45, ALogP 3.89, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: WNCHYIAZCYPXBU-LZYBPNLTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.34, ALogP 2.07, HBA 4, HBD 3, PSA 86.86, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3cccc(O)c3)n2)c1
InChIKey: CVGPNVWUBSDWKD-RQZCQDPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.36, ALogP 3.87, HBA 7, HBD 2, PSA 100.65, QED 0.42
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2ccco2)cc1
InChIKey: FSCMJDCYOMRZON-OQLLNIDSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.28, ALogP 2.12, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2ccccc2Cl)s1
InChIKey: KWDCEXLAZZIETB-BRJLIKDPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.12, ALogP 5.53, HBA 9, HBD 1, PSA 85.06, QED 0.17
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2ccccn2)c1
InChIKey: ANYNTLXKWHUHFL-NTEUORMPSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 242.24, ALogP 2.44, HBA 5, HBD 1, PSA 80.42, QED 0.51
Compound (SMILES): N#Cc1c(/N=C/c2ccco2)sc2c1CCC2
InChIKey: RNNWAKHOFWQFNG-OVCLIPMQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.3, ALogP 3.45, HBA 4, HBD 0, PSA 49.29, QED 0.76
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: ZBRGIXYLMKBBCL-DHRITJCHSA-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 472.95, ALogP 3.76, HBA 7, HBD 1, PSA 106.58, QED 0.3
Compound (SMILES): CC/C(C)=N\Nc1nnc(Cl)c2ccccc12
InChIKey: PMXBAFJUCVAIOS-ZSOIEALJSA-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 248.72, ALogP 3.48, HBA 4, HBD 1, PSA 50.17, QED 0.67