lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN=C(NC#N)SCc1ccccc1
InChIKey: PTHRMPCTWRCNSD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.32, ALogP 2.53, HBA 3, HBD 1, PSA 48.18, QED 0.28
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIKey: VAUWYBKCJGMCHA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.34, ALogP 3.47, HBA 6, HBD 1, PSA 94.36, QED 0.58
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Cl)[nH]1)c1ccc(O)c(O)c1
InChIKey: WJSDXVCIEJFLPM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.81, ALogP 3.51, HBA 6, HBD 3, PSA 99.1, QED 0.37
Compound (SMILES): COc1ccc(C(C#N)N2N=C(C)CC2c2ccccc2)cc1OC
InChIKey: VEBXWEIDCNURCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 4.09, HBA 5, HBD 0, PSA 57.85, QED 0.83
Compound (SMILES): CCCN=C(S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: MPADXQRDLMSCFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.42, ALogP 4.54, HBA 2, HBD 3, PSA 36.42, QED 0.43
Compound (SMILES): Cc1cccc(NCc2ccccc2OCc2ccccc2F)c1
InChIKey: KLFCKBFYDCVZRI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.4, ALogP 5.33, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Cl)c3n2)cc1
InChIKey: CSJBQHKLXSKMOH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.8, ALogP 4.6, HBA 6, HBD 1, PSA 81.66, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccc2)c(Cl)c1
InChIKey: IKFKASUJAPXLKY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.73, ALogP 3.13, HBA 3, HBD 1, PSA 64.68, QED 0.41
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: LUASKFQYZAOZLA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.39, ALogP 3.41, HBA 5, HBD 1, PSA 56.79, QED 0.65
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1C1CCCCC1
InChIKey: DSMQPIRLSPLZJU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.45, ALogP 2.4, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): Cc1cc2ccccc2n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nnc12
InChIKey: VAJOWDMVRSKNBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.63, ALogP 4.1, HBA 7, HBD 1, PSA 96.67, QED 0.4
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: KRCJGMGDULOQEL-CJHNXZANSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.91, ALogP 5.57, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1cc(=O)[nH]c(=S)[nH]1
InChIKey: HWGBHCRJGXAGEU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.18, ALogP 0.74, HBA 2, HBD 2, PSA 48.65, QED 0.52
Compound (SMILES): Cc1cccc(OCC(=O)ON=C(N)c2ccccn2)c1
InChIKey: HBBPXOHAEGWTAH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.3, ALogP 1.63, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): CC(=O)CC(=O)Nc1ccc2ccccc2c1
InChIKey: SJZXYYGWOBQVKI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 227.26, ALogP 2.76, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CC(N)(Cc1ccc(O)cc1)C(=O)O
InChIKey: NHTGHBARYWONDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.22, ALogP 0.74, HBA 3, HBD 3, PSA 83.55, QED 0.66
Compound (SMILES): O=C1C([O-])=C([n+]2ccccc2)C(=O)c2ccccc21
InChIKey: GVGUDCCBZUEPTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.24, ALogP 0.58, HBA 3, HBD 0, PSA 61.08, QED 0.7
Compound (SMILES): O=C(N1CCOCC1)N(Cc1ccco1)CC1CCCO1
InChIKey: QZJWRASKWDFGCW-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 294.35, ALogP 1.71, HBA 4, HBD 0, PSA 55.15, QED 0.85
Compound (SMILES): O=C1C=C[C@@H](O)[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@H]12
InChIKey: LDUWNYPCIOVDMF-DJEQLWNISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.36, ALogP 0.29, HBA 5, HBD 1, PSA 83.91, QED 0.74
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KRASUKWFIQOZKV-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 498.57, ALogP 3.57, HBA 5, HBD 0, PSA 65.86, QED 0.65
Compound (SMILES): Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: MSZVFDRSZDHPOT-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 313.31, ALogP 2.08, HBA 6, HBD 1, PSA 87.85, QED 0.53
Compound (SMILES): C/C=C(\C)C(=O)OC1C(OC(=O)C2(C)OC2C)c2cc3ccc(=O)oc3cc2OC1(C)C
InChIKey: SHZIIRHXBSCNRY-KPKJPENVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.46, ALogP 3.6, HBA 8, HBD 0, PSA 104.57, QED 0.31
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCCCCC1
InChIKey: HGMGHPUWXDNPHX-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 408.55, ALogP 2.49, HBA 6, HBD 0, PSA 83.47, QED 0.78
Compound (SMILES): N=C(NOC(=O)CCC1CCCC1)c1ccccc1
InChIKey: JPBPZIJXUXANRK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.34, ALogP 3.03, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccccc1
InChIKey: ALANUUFGKYEMNI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 247.3, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1cc(CC(=O)Nc2nccs2)cc(OC)c1OC
InChIKey: ZZJAGDSXYXZYKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 308.36, ALogP 2.35, HBA 6, HBD 1, PSA 69.68, QED 0.89
Compound (SMILES): CCOc1cccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)[nH]2)c1
InChIKey: NFTJXMNUNJLBPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.89, ALogP 4.86, HBA 4, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): COc1cccc(CNc2nc3ccccc3n2CCN2CCCCC2)c1OC
InChIKey: GBTWBJLHCODVDI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.52, ALogP 4.15, HBA 6, HBD 1, PSA 51.55, QED 0.62
Compound (SMILES): CC(C)CCN(CCC(C)C)CC(O)Cn1c2ccccc2c(=O)c2ccccc21
InChIKey: SGQRHPWXJXKYCQ-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 408.59, ALogP 4.91, HBA 4, HBD 1, PSA 45.47, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2F)nc2c1c(C)nn2CCC#N
InChIKey: IEUZNNODZKNDPK-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 382.4, ALogP 3.64, HBA 7, HBD 0, PSA 90.03, QED 0.6
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccccn1
InChIKey: UDYLLACCEOQVBY-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 408.41, ALogP 3.95, HBA 6, HBD 1, PSA 80.91, QED 0.47
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccc(F)cc2)nc1C
InChIKey: CLGCJHHXGLRQIK-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 353.4, ALogP 2.5, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cc1nnsc1C(=O)NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SFKUFMXZRWZJKG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.34, ALogP 2.51, HBA 6, HBD 2, PSA 101.05, QED 0.57
Compound (SMILES): CC(=O)c1ccc2c3c(cccc13)CC2
InChIKey: SYGRLGANSVWJGM-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 196.25, ALogP 3.14, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)c1
InChIKey: YQBGANJWGMWANO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.59, ALogP 4.58, HBA 4, HBD 2, PSA 95.16, QED 0.43
Compound (SMILES): O=C(Cc1cc(O)nc(O)n1)NCCN1CCOCC1
InChIKey: GICVUYWOEGQCFG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.3, ALogP -1.12, HBA 7, HBD 3, PSA 107.81, QED 0.63
Compound (SMILES): COc1cccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)c1
InChIKey: DXKUKULLZKVENQ-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 404.47, ALogP 3.08, HBA 5, HBD 1, PSA 78.53, QED 0.68
Compound (SMILES): CCc1nonc1NC(=O)c1oc2ccc(Br)cc2c1C
InChIKey: FUTQJVKZYBBDTN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.17, ALogP 3.7, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2ccncc2)=NO1
InChIKey: SRCVTYGMOHBCER-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.77, ALogP 3.82, HBA 6, HBD 0, PSA 73.4, QED 0.72
Compound (SMILES): Cc1cc(OCC(=O)NCC(C)C)cc(C)c1Br
InChIKey: NUGKASIDSMFRBA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.22, ALogP 3.22, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc(N=C(S)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1
InChIKey: KPCIBPXKURWJJK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.45, ALogP 2.67, HBA 5, HBD 1, PSA 67.51, QED 0.51
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(CC)CC2)c1
InChIKey: ODQLGWLWNHCCSK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.46, ALogP 3.3, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CCCCC(Sc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3)C(=O)OCC
InChIKey: HEVRWMIZBMSVQD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 569.68, ALogP 4.44, HBA 10, HBD 1, PSA 117.98, QED 0.17
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccccc3C)cc2)cs1
InChIKey: QCKPNFMTTCKECS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.41, ALogP 4.68, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1
InChIKey: SSRPJSVUUOMJAA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.8, ALogP 4.56, HBA 5, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1
InChIKey: MSXPGZRCPQNDED-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.47, ALogP 2.67, HBA 4, HBD 0, PSA 53.51, QED 0.84
Compound (SMILES): CCOC(=O)NNC1CC(=O)N(c2ccccc2)C1=O
InChIKey: UKOLNZNNYSMAPW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.28, ALogP 0.57, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-HOLAOCEGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O
InChIKey: JFRVIXNRVMZXFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.29, ALogP 2.3, HBA 5, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): COc1ccc(CN(C(=O)c2ccco2)c2ccc(Br)cc2)cc1OC
InChIKey: MZNNRQRZBGYIET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.27, ALogP 4.91, HBA 4, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): O=C(CSc1nnc2ccccn12)c1ccccc1
InChIKey: SJTGXXJHHAEOCA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.33, ALogP 2.7, HBA 5, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): COc1cc(-c2noc(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: QNYONGKJRQMCIP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.46, ALogP 4.33, HBA 9, HBD 0, PSA 112.99, QED 0.39
Compound (SMILES): O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccccc1F
InChIKey: ZEMKJJQQCQSSCO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.5, ALogP 5.98, HBA 4, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)C(=O)NNC(=O)COc2ccc(Cl)cc2)c(OC)c1
InChIKey: AVJQDCYUJOFWAL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.81, ALogP 1.52, HBA 6, HBD 3, PSA 114.99, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2)c(C)c1C
InChIKey: LNQKGNFEXBPNNA-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 269.37, ALogP 2.1, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(C(C)C)cc1
InChIKey: GKKPXKNQMPZHPI-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 480.63, ALogP 3.94, HBA 5, HBD 0, PSA 75.51, QED 0.54
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1
InChIKey: PRYJOSWYKGLAEC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.53, ALogP 3.07, HBA 7, HBD 2, PSA 120.03, QED 0.54
Compound (SMILES): CNc1c([N+](=O)[O-])nn(-c2ccc3c(c2)OCCO3)[n+]1[O-]
InChIKey: RHYYEMXCSCZNDQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.24, ALogP 0.23, HBA 8, HBD 1, PSA 118.39, QED 0.37
Compound (SMILES): COc1ccccc1N=Nc1c(C)noc1C
InChIKey: LGQVBDFWRLUZET-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 231.25, ALogP 3.72, HBA 5, HBD 0, PSA 59.98, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: JJVJYPSXZCEIEQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.69, ALogP 3.58, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC1CCN(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)CC1
InChIKey: WPTHXJFCZWEYKV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.44, ALogP 3.63, HBA 4, HBD 0, PSA 46.09, QED 0.79
Compound (SMILES): O=C1NC2(C=Cc3c(ccc4ccccc34)O2)Oc2ccccc21
InChIKey: XGNIWAINDZATCD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.33, ALogP 3.72, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): Cc1ccc(-n2cc(CN3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: LZCNZJRGNPKXNZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.53, ALogP 4.7, HBA 5, HBD 0, PSA 37.19, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(CN2CCN(CCO)CC2)cc(C(C)(C)C)c1O
InChIKey: WZJHZISTFSEUOM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.53, ALogP 3.1, HBA 4, HBD 2, PSA 46.94, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)C1(C)CC1(Cl)Cl
InChIKey: WWFCUTQHVGCWCP-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 325.19, ALogP 1.74, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): O=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Oc2ccccc2)cc1
InChIKey: AGSYKVMMRWFWPT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 482.53, ALogP 3.63, HBA 8, HBD 2, PSA 103.07, QED 0.37
Compound (SMILES): Cc1nc(C)c(CCNC(=O)c2ccccc2Br)s1
InChIKey: VHATUOXIFDKWLQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.26, ALogP 3.49, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): O=C(NCc1ccco1)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2
InChIKey: NHYQBKKEJXZFIW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.46, ALogP 3.11, HBA 7, HBD 1, PSA 110.21, QED 0.44
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2ccc(F)cc2)nc2cncnc21
InChIKey: QTTZWGUPWUTEGQ-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 376.39, ALogP 3.24, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): OCCC1CN(Cc2nc3c(s2)CCCC3)CCN1Cc1ccsc1
InChIKey: FSVYXNRYMYGHTA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.58, ALogP 3.15, HBA 6, HBD 1, PSA 39.6, QED 0.84
Compound (SMILES): COc1ccc(N2C=C3C(=O)C(C)(OC(=O)CCc4ccccc4)C(=O)C=C3C=C2c2ccc(C#N)cc2)cc1
InChIKey: YBGDXWWJXQCHST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 530.58, ALogP 5.32, HBA 7, HBD 0, PSA 96.7, QED 0.3
Compound (SMILES): Cc1sc(NC(=O)COc2cccc(-n3cnnn3)c2)c(C#N)c1C
InChIKey: ZJVOUPVCIKTEEW-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 354.4, ALogP 2.23, HBA 8, HBD 1, PSA 105.72, QED 0.75
Compound (SMILES): CCc1cccc(NC(=O)c2ccc3c(=O)n4nc(Nc5ccccc5OC)sc4nc3c2)c1
InChIKey: SUMZZIBLBFGZHP-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 471.54, ALogP 4.87, HBA 8, HBD 2, PSA 97.62, QED 0.37
Compound (SMILES): Cc1ccccc1-n1nc(SCC(=O)O)sc1=S
InChIKey: SQDZYOXCAKCAKR-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.41, ALogP 3.15, HBA 6, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Br)cc1)c1cccnc1
InChIKey: XDWYJLMPXIGSED-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.23, ALogP 2.48, HBA 3, HBD 3, PSA 66.05, QED 0.57
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: SPNTTZDTGCCUHU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.86, ALogP 4.81, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): COc1ccccc1NC1=NCC(=O)N1Cc1ccccc1
InChIKey: GGADFRCDDJKZRT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.34, ALogP 2.51, HBA 4, HBD 1, PSA 53.93, QED 0.94
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3c(Cl)cccc3Cl)C2=O)CC1
InChIKey: GPKUZLRPWKJQGD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.66, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1)N1CCOCC1
InChIKey: IJJUCQSRFYMZDL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.2, ALogP 1.44, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CC1(OC(=O)c2cnc3ccccc3n2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIKey: GRQOBYFQSSJKBX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.42, ALogP 3.45, HBA 8, HBD 0, PSA 119.24, QED 0.44
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc(Cl)cc1
InChIKey: NPQOPYGLTXKUKK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 436.97, ALogP 4.87, HBA 5, HBD 1, PSA 51.85, QED 0.43
Compound (SMILES): C=CCNC1=C(Cl)C(=O)N(c2ccccc2Cl)C1=O
InChIKey: JRKISWFKXRQLLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.14, ALogP 2.44, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): N#CCCN(Cc1cccnc1)C(=O)c1sc2cc(F)ccc2c1Cl
InChIKey: XQHUSYUIJQEZAK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.84, ALogP 4.64, HBA 4, HBD 0, PSA 56.99, QED 0.65
Compound (SMILES): CC(C)c1nc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)cs1
InChIKey: QSXNKTJNWZXWEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.52, ALogP 4.93, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=C(Nc1nonc1NC(=O)c1cccs1)c1cccs1
InChIKey: AHRBKBXOQPIVAV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.36, ALogP 2.7, HBA 7, HBD 2, PSA 97.12, QED 0.77
Compound (SMILES): c1ccc(OCCSc2nc3ccccc3o2)cc1
InChIKey: KSFYCZWIQDMUQL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.34, ALogP 4, HBA 4, HBD 0, PSA 35.26, QED 0.52
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QBHIEYQPKQYKRV-LICLKQGHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.96, ALogP 5.89, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)cc1OC
InChIKey: XZVAJTBMSIXDFU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.43, ALogP 3.46, HBA 6, HBD 0, PSA 68.04, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: XHTORGVPWWMSLE-JXMROGBWSA-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 300.75, ALogP 3.09, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CNCc2ccccc2Cl)cc1S(=O)(=O)N(C)C.O=C(O)C(=O)O
InChIKey: POPWCDJLOMARDY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.91, ALogP 2.63, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2)c1
InChIKey: GERQCJUTPRCOOS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.6, ALogP 2.66, HBA 6, HBD 0, PSA 86.96, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCc1cccnc1
InChIKey: STAHHLIMZZWZAS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.81, ALogP 3.45, HBA 3, HBD 2, PSA 46.51, QED 0.52
Compound (SMILES): O=C1OC(Oc2ccccc2)(c2ccccc2)c2ccccc21
InChIKey: BXSVDIXBJXSAPS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.33, ALogP 4.14, HBA 3, HBD 0, PSA 35.53, QED 0.68