lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(/C=C/C(O)=C2\C(=O)NC3(C)CC2c2ccccc2O3)cc1OC
InChIKey: KVAQMYGBORMBRI-KASPCKEOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.47, ALogP 4.33, HBA 5, HBD 2, PSA 77.02, QED 0.57
Compound (SMILES): COc1ccc(CCNC2=C(Cl)C(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: VHIMJDQNQLKXCV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.94, ALogP 2.92, HBA 7, HBD 1, PSA 86.33, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(CN3CCCCC3)nc3sc4c(c13)CCCC4)CC2
InChIKey: CZHISYXHAMLNPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.66, ALogP 5.14, HBA 7, HBD 0, PSA 50.72, QED 0.51
Compound (SMILES): CCCCCOC(=O)NCC(O)c1ccccc1
InChIKey: OEMRHUNAGJLTGR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.33, ALogP 2.64, HBA 3, HBD 2, PSA 58.56, QED 0.73
Compound (SMILES): Cn1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: UCONFJFBLBYINZ-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.43, ALogP 0.65, HBA 7, HBD 0, PSA 67.15, QED 0.75
Compound (SMILES): CC(C)OC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1
InChIKey: PTJFNDFAAJLQJG-NSMFRCMUSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.4, ALogP 3.97, HBA 3, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12
InChIKey: HNHABISMFGWJNY-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 310.76, ALogP 3.08, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCc1ccco1
InChIKey: DFHIGASMOHJDDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.45, ALogP 3.31, HBA 6, HBD 1, PSA 82.06, QED 0.46
Compound (SMILES): N#Cc1ccc(NC(=S)NCCN2CCOCC2)cc1
InChIKey: MAEZIBFCVVAHKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.39, ALogP 1.18, HBA 4, HBD 2, PSA 60.32, QED 0.81
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)sc(C)c1C
InChIKey: IOTFPBCQYBBANL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.52, ALogP 5.65, HBA 7, HBD 2, PSA 85.25, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)nc1O
InChIKey: REQSKIDVCSYJER-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.18, ALogP 4, HBA 5, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N(C1=NCCC1)c1ccc(OC(F)F)cc1
InChIKey: VGATYNHZYFWLAA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.79, ALogP 5.17, HBA 3, HBD 1, PSA 53.93, QED 0.8
Compound (SMILES): Cc1cc(C)cc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c1
InChIKey: XRRODVCIARZPEN-YERBQUFUSA-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 427.51, ALogP 2.72, HBA 7, HBD 1, PSA 107.95, QED 0.59
Compound (SMILES): C=CCNC(=O)c1sc(=S)n(-c2ccc(C(=O)OCC)cc2)c1N
InChIKey: JYRQMEQPGQBKAJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.46, ALogP 2.94, HBA 7, HBD 2, PSA 86.35, QED 0.47
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCc2ccccc2C1
InChIKey: DCXWQTHLZYFPTJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 3.64, HBA 4, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): COCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1
InChIKey: IKIPZKCWJOOJOA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.33, ALogP -0.29, HBA 6, HBD 2, PSA 102.42, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2ccccc2)cc1
InChIKey: FUBMAKIAKSVODK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.38, ALogP 3.89, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)NC(=O)NCc1ccco1
InChIKey: UDKZVWWTKMJHDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.37, ALogP 2.27, HBA 5, HBD 3, PSA 100.02, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Nc1cccc2ccccc12
InChIKey: IZDXRQNVMZOKMJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.42, ALogP 4.27, HBA 6, HBD 1, PSA 64.11, QED 0.43
Compound (SMILES): Cc1nn(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)cc1Br
InChIKey: ACNRMUJBGJXYSR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 529.4, ALogP 0.01, HBA 11, HBD 2, PSA 148.13, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1C
InChIKey: HJWJUHSIJAFTIB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.32, ALogP 4.85, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(CCO)cc1
InChIKey: WHLOTCBACYURCN-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 415.45, ALogP 4.01, HBA 5, HBD 2, PSA 88.77, QED 0.45
Compound (SMILES): Cc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1
InChIKey: MZFLINSGPLPSMW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.31, ALogP 2.8, HBA 5, HBD 0, PSA 65.1, QED 0.51
Compound (SMILES): C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21
InChIKey: BYXJBDXQEXTHAL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.36, ALogP 2.92, HBA 6, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1
InChIKey: VYIPKKJRXQUZKZ-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.48, ALogP 3.46, HBA 6, HBD 0, PSA 55.15, QED 0.62
Compound (SMILES): NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HJHZJHZNMAINBH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.27, ALogP 2.12, HBA 4, HBD 1, PSA 78.62, QED 0.84
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)cc2CC1C
InChIKey: KCYDMUMPHPNVRI-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  6449 nM (pChEMBL 5.190999984741211)
Descriptors: MW 476, ALogP 3.68, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): O=C(c1[nH]ncc1-c1ccccc1)C1CO1
InChIKey: PLRHAFUEBURSIK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 214.22, ALogP 1.66, HBA 3, HBD 1, PSA 58.28, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2cc(F)ccc2F)cs1
InChIKey: LPCIEAWTMGHHIT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.41, ALogP 5.3, HBA 5, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc3c(c2)CCC3)C1=O
InChIKey: GQBWTQVUMSIWCY-WUKNDPDISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.44, ALogP 3.13, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: LEYHSXNQCGYETJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 373.8, ALogP 3.74, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(Br)o1)CC2
InChIKey: ADNJEBVHGYYVSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.24, ALogP 3.82, HBA 4, HBD 0, PSA 51.91, QED 0.81
Compound (SMILES): Cc1ccccc1N=C(S)NCc1ccccc1
InChIKey: GUAXLFYUHSDZEJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 256.37, ALogP 3.7, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CC(C)(C)N(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO
InChIKey: VZTIQIZAOFOTOF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 343.51, ALogP 3.55, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Cc1sc2nc(C(C)Sc3n[nH]c(N)n3)nc(O)c2c1C
InChIKey: NVYIVPJVLANXME-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 322.42, ALogP 2.57, HBA 8, HBD 3, PSA 113.6, QED 0.63
Compound (SMILES): CCN(CC)c1cc(NCCO)c([N+](=O)[O-])c2nonc12
InChIKey: GPEPAOLXUJPKPQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.3, ALogP 1.38, HBA 8, HBD 2, PSA 117.56, QED 0.58
Compound (SMILES): CCCn1c(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2ccccc21.Cl
InChIKey: SURIFFUMRJWBCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.91, ALogP 4.42, HBA 4, HBD 0, PSA 24.3, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)/N=C(\N)Nc1nc2ccccc2o1
InChIKey: KVFQQUDPUDVEJP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.31, ALogP 2.4, HBA 4, HBD 2, PSA 102.74, QED 0.57
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3cccc(C)c3)ccc21
InChIKey: RRENLRDKBVITHW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.67, ALogP 4.52, HBA 4, HBD 1, PSA 31.31, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)c(Cl)c2)nc1SCCN1CCOCC1
InChIKey: SWAFLVAVWKJLND-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.32, ALogP 5.37, HBA 5, HBD 0, PSA 49.15, QED 0.56
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(=O)NNC(=O)COc1ccc(Cl)cc1
InChIKey: MJAYKSVSWMXNOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.81, ALogP 1.82, HBA 5, HBD 3, PSA 105.76, QED 0.53
Compound (SMILES): Cc1ccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)cc1
InChIKey: HWOUBIQXUGGAOM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.58, ALogP 3.4, HBA 5, HBD 1, PSA 39.6, QED 0.83
Compound (SMILES): CC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: BNUSEXGFSLACQH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.36, ALogP 0.87, HBA 6, HBD 1, PSA 121.98, QED 0.64
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSC1=NCCS1
InChIKey: VPIHDWALZGEBIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.43, ALogP 2.8, HBA 4, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1ccc(Br)cn1
InChIKey: KCIQJNQNZPMFAT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 356.61, ALogP 4.15, HBA 3, HBD 2, PSA 63.25, QED 0.87
Compound (SMILES): COc1cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc(OC)c1OC
InChIKey: UAASMTARGUGDSH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.93, ALogP 3.97, HBA 8, HBD 0, PSA 79.35, QED 0.38
Compound (SMILES): O=C(CCCCCN=C(S)Nc1ccccc1)C[N+](=O)[O-]
InChIKey: XLDSFPUNZVDWQS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.39, ALogP 2.79, HBA 4, HBD 2, PSA 84.6, QED 0.18
Compound (SMILES): O=C(Cn1c(=O)n2ncnc2c2c3c(sc21)CCCC3)c1ccccc1
InChIKey: ZCFGKXBRAYTGAM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.43, ALogP 2.87, HBA 7, HBD 0, PSA 69.26, QED 0.52
Compound (SMILES): CCC(C(=O)NNC(=O)c1cnccn1)c1ccccc1
InChIKey: WJYYBRXJVZOVQC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.32, ALogP 1.43, HBA 4, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: VKOGOVJXOGKGCJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.61, ALogP 3.82, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1
InChIKey: HHPWMTXSUJRLJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.45, ALogP 3.87, HBA 3, HBD 2, PSA 74.85, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)N(c1ccccn1)C1CCCCC1
InChIKey: IWEYTCCBFHSREP-BUHFOSPRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.85, ALogP 5.11, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCO2
InChIKey: VPIWKSYRFNDXLP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.32, ALogP 2.98, HBA 6, HBD 0, PSA 71.06, QED 0.62
Compound (SMILES): O=C(CN1C(=O)C(c2ccc(F)cc2)=NC12CCCC2)Nc1ccc(F)cc1
InChIKey: UUONPZUCWFVORJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.4, ALogP 3.51, HBA 3, HBD 1, PSA 61.77, QED 0.88
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
InChIKey: SRFXJTJKQWBUMX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.13, ALogP 5.32, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): COc1ccccc1-c1noc(CSc2nc(C)cc(O)n2)n1
InChIKey: DBPXRBFHYWSVHR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 330.37, ALogP 2.84, HBA 8, HBD 1, PSA 94.16, QED 0.56
Compound (SMILES): Cc1nn2c3ccccc3n(CCN3CCCCC3)c2nc1=O
InChIKey: RSANUMGXSMAYSU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.39, ALogP 1.84, HBA 6, HBD 0, PSA 55.43, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: DJXBIRPOBRDUCM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.53, ALogP 3.1, HBA 7, HBD 0, PSA 89.67, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)NCc3ccc(F)cc3)n2)cc1OCC
InChIKey: RQPYZMSWRFHPFI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.43, ALogP 2.59, HBA 7, HBD 1, PSA 91.16, QED 0.59
Compound (SMILES): CC(=O)Sc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: AGODQUDYVBFJJE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 3.86, HBA 5, HBD 1, PSA 79.89, QED 0.7
Compound (SMILES): C=C(C)C1CC=C(CN2CCC(C(=O)OCC)CC2)CC1
InChIKey: XJQHJEAEPFCAEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.44, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1
InChIKey: NAOSSRDNYJRGKF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.42, ALogP 2.01, HBA 9, HBD 3, PSA 126.91, QED 0.47
Compound (SMILES): O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: BTHWZZOVOSUDBB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 427.42, ALogP 4.49, HBA 7, HBD 0, PSA 104.33, QED 0.19
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2ccccc2C(F)(F)F)C1
InChIKey: DNYWEYLVKVBVOX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.41, ALogP 3.79, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)CC#N)n(-c2nc3ccccc3[nH]2)n1
InChIKey: SEIYTSURTBOSPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.29, ALogP 1.91, HBA 5, HBD 2, PSA 99.39, QED 0.76
Compound (SMILES): C[C@@H]1CC[C@H]2C(=O)N3[C@@H](CC[C@@H](C)[C@@H]3c3ccc(Br)cc3)C(=O)N2[C@H]1c1ccc(Br)cc1
InChIKey: WFMZEOAASVEOPI-RTGXNSGSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 560.33, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): COC(=O)C(CC(=O)c1ccc(Br)cc1)n1nc(C)cc1C
InChIKey: YKYDBGXSDLKLOK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.23, ALogP 3.25, HBA 5, HBD 0, PSA 61.19, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)CC1
InChIKey: DMDFEKUTEXGTHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.56, ALogP 2.83, HBA 6, HBD 0, PSA 100.37, QED 0.69
Compound (SMILES): COc1ccc(Cc2nc(C(=O)Nc3ccccc3)cs2)cc1
InChIKey: NWAXSOCVFBVESY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.41, ALogP 3.99, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
InChIKey: VCVOBUNPUCUGSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.42, ALogP 1.98, HBA 8, HBD 2, PSA 149.37, QED 0.42
Compound (SMILES): O=c1cc(CN2CCN(c3ccccc3)CC2)c2cc(O)c(-c3ccccc3)cc2o1
InChIKey: LBLUAJDAIHVMDN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 4.49, HBA 5, HBD 1, PSA 56.92, QED 0.5
Compound (SMILES): CCOc1nc(NC(=O)NC(=O)c2ccccc2)nc(-c2ccccc2)n1
InChIKey: QAFJONJZNYPLBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.38, ALogP 2.9, HBA 6, HBD 2, PSA 106.1, QED 0.72
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccs3)C(S)=NCc3ccco3)cc2c1
InChIKey: URSUSGRZDDJFDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.56, ALogP 5.39, HBA 5, HBD 2, PSA 61.86, QED 0.25
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1Cc1nnc(-c2ccccc2Br)o1
InChIKey: RPGWLJKDFGRKMQ-AUWJEWJLSA-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 424.28, ALogP 2.98, HBA 7, HBD 0, PSA 85.53, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIKey: MGTUSCSBWRYSNB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.42, ALogP 4.45, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)sc2nc3c(cc12)C(=O)CCC3
InChIKey: IRDVCTIKJACDIY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 6253.33 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.39, ALogP 2.92, HBA 6, HBD 2, PSA 98.22, QED 0.76
Compound (SMILES): CNC(S)=NNC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: BWNFLOFDBUIEQC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.35, ALogP 0.78, HBA 4, HBD 3, PSA 71.95, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccn3)sc2CC(=O)O)cc1
InChIKey: WFBZZYNOMFNULR-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 310.38, ALogP 3.81, HBA 4, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): Cc1c2c(n3c(nc4ccccc43)c1C#N)N(c1ccccc1)CC2
InChIKey: JHSJKHARWQCKKJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.39, ALogP 4.36, HBA 4, HBD 0, PSA 44.33, QED 0.52
Compound (SMILES): CCCCC(Sc1nc(N)c(NC(=O)c2ccco2)c(O)n1)C(=O)O
InChIKey: CYAJKKWECKFQHL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 366.4, ALogP 2.35, HBA 8, HBD 4, PSA 151.57, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1
InChIKey: YOIVLKBZTXOSAW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.8, ALogP 4.89, HBA 5, HBD 0, PSA 70.19, QED 0.37
Compound (SMILES): Cn1c(NCc2ccc(Cl)cc2)nc2ccccc21
InChIKey: DEVXAIXAWDECLD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.75, ALogP 3.84, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1
InChIKey: GTNCRFAMGHPLJD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.45, ALogP 4.06, HBA 4, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): Cc1nnc(SCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)s1
InChIKey: IKASRKNPWXWIAR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.61, ALogP 5.36, HBA 7, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3ccc(OC)cc3)C2)cc1
InChIKey: NXZLPDDWTFXKCO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.49, ALogP 4.04, HBA 6, HBD 0, PSA 71.44, QED 0.54
Compound (SMILES): CC(C)CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(=O)O
InChIKey: PBTNVAYSJPRTLQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.45, ALogP 2.54, HBA 4, HBD 3, PSA 104.73, QED 0.63
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(Cl)c(Cl)c2)n1O
InChIKey: BVLIDGAETAXMEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.14, ALogP 3.61, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c(C1OCCS1)nn2-c1ccccc1
InChIKey: KOIQELYDMNKNLV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.52, ALogP 4.35, HBA 9, HBD 0, PSA 96.49, QED 0.23
Compound (SMILES): Cc1cc2cc(CCNC(=O)C(=O)c3c[nH]c4ccccc34)c(O)nc2cc1C
InChIKey: OFVNQGPCNVODLZ-UHFFFAOYSA-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 = 21139 nM (pChEMBL 4.670000076293945)
Descriptors: MW 387.44, ALogP 3.58, HBA 4, HBD 3, PSA 95.08, QED 0.36
Compound (SMILES): Cn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21
InChIKey: FKQLJFBWDKUXCR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.26, ALogP 3.4, HBA 5, HBD 1, PSA 80.09, QED 0.72
Compound (SMILES): CC1CCc2sc3nc(NCc4ccco4)n4ncnc4c3c2C1
InChIKey: SQMBFCXUMRMJDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.42, ALogP 3.67, HBA 7, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIKey: NQFMEKCHBQAPAY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 1.92, HBA 3, HBD 1, PSA 74.68, QED 0.84