lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)CC1
InChIKey: VECXYQFVTALZOI-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 462.58, ALogP 4.8, HBA 7, HBD 1, PSA 84.39, QED 0.41
Compound (SMILES): CC(=O)CCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CCC(C)=O)cc2)cc1
InChIKey: BJNNJLNGLSFXNJ-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 438.52, ALogP 2.98, HBA 7, HBD 0, PSA 111.65, QED 0.56
Compound (SMILES): Oc1ccccc1/C=C/c1noc(-c2ccccc2O)n1
InChIKey: OUGQQERBJUGIMD-MDZDMXLPSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 280.28, ALogP 3.32, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C
InChIKey: XBLJNSSZMWLWHU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.45, ALogP 1.8, HBA 9, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)Nc3nccs3)o2)cc1C
InChIKey: SQQOQUDBJWIKRL-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 328.39, ALogP 4.18, HBA 5, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): CCOc1ccc2nc(C(=O)N3CCCC(C)C3)sc2c1
InChIKey: NNUSATDXOPZUOY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.42, ALogP 3.57, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc2[nH]1
InChIKey: XRFOBJRPGWMANT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP 3.62, HBA 3, HBD 2, PSA 88.03, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1cccnc1
InChIKey: SWCPAKKAUGIZQP-HWKANZROSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver CYP2C9 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): CCCCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(C)cc2)n(C)c1=O
InChIKey: QARIXEHVSRPEDA-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 439.52, ALogP 2.48, HBA 9, HBD 0, PSA 91.36, QED 0.43
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: AWMBIPXPBWQLRP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.54, ALogP 4.67, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): FC(F)(F)c1ccccc1-c1nccc(NCCN2CCOCC2)n1
InChIKey: JZJWYPBMRXVJJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.36, ALogP 2.91, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccco1
InChIKey: MOKNGCCTTJARLO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.45, ALogP 2.07, HBA 5, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OC
InChIKey: YIDPKGRSWRIPAA-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 463.37, ALogP 5.24, HBA 5, HBD 2, PSA 68.82, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccco3)on2)nn1Cc1ccc(Cl)cc1
InChIKey: PWDSELPZWJIILT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.81, ALogP 4.39, HBA 6, HBD 1, PSA 86.09, QED 0.55
Compound (SMILES): CCCC[S@](=N)(=O)CC[C@@H](N)C(=O)O
InChIKey: KJQFBVYMGADDTQ-UOWDBTKRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.31, ALogP 0.64, HBA 4, HBD 3, PSA 104.24, QED 0.59
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCc2ccccc21
InChIKey: HRYMVHUVNCSUDV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.57, ALogP 3.07, HBA 6, HBD 0, PSA 83.47, QED 0.62
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccco3)cc(C(F)(F)F)c12
InChIKey: QUOWDXHAGKTZNY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.32, ALogP 3.41, HBA 5, HBD 1, PSA 80.89, QED 0.58
Compound (SMILES): CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)C1
InChIKey: ZPVUAOURUGLWNO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.46, ALogP 3.87, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): COc1ccc(-c2c[n+](-c3ccc(OC)cc3)c3n2-c2ccccc2CC3)cc1.[Br-]
InChIKey: XNGAZSUZTSDFOJ-UHFFFAOYSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.47, ALogP 4.54, HBA 3, HBD 0, PSA 27.27, QED 0.48
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1
InChIKey: JEFVYQYZCAVNTP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 277.35, ALogP 1.86, HBA 4, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: IIWIPLGHHRKVMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.76, ALogP 4.94, HBA 4, HBD 2, PSA 67.2, QED 0.52
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cc(C)on1)c1ccccc1
InChIKey: FXLNQUDIGMZOBX-KCQAQPDRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.34, ALogP 2.26, HBA 5, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): CC(C)(C)C1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1
InChIKey: IALQBQOSFNCQSO-PMJBJKLVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.39, ALogP 5.36, HBA 3, HBD 0, PSA 43.35, QED 0.7
Compound (SMILES): c1ccc2c3nc[nH]c(N4CCC5(CC4)OCCO5)c-3nc2c1
InChIKey: IIDHKAIYHWQYHM-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 2.41, HBA 5, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: VTSCIKMVAOYQJV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.37, ALogP 4.94, HBA 2, HBD 2, PSA 27.3, QED 0.72
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O
InChIKey: HRQSPGSEYDLAIM-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.31, ALogP 3.22, HBA 3, HBD 1, PSA 63.4, QED 0.55
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(-c3cc(Cl)ccc3O)[nH]n2)c1
InChIKey: GYXCJQQZYAKBBN-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 373.8, ALogP 3.71, HBA 5, HBD 3, PSA 96.47, QED 0.63
Compound (SMILES): CCCCn1c2nc3ccccc3nc2c2c(=N)oc(C)nc21
InChIKey: MFCLCOINRKWJOT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.36, ALogP 3.31, HBA 6, HBD 1, PSA 80.59, QED 0.63
Compound (SMILES): O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YGVVRLCLCRLUSV-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 350.4, ALogP 1.23, HBA 5, HBD 1, PSA 88.85, QED 0.88
Compound (SMILES): COc1ccccc1N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIKey: OFUOEGQNHUFNKF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. Confirmatory FRET assay using full length substrates for Botulinum neurotoxin light chain A protease, with Powder Set01. (Class of assay: confirmatory) 
Measurement: EC50  200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 373.41, ALogP 4.96, HBA 5, HBD 0, PSA 67.97, QED 0.47
Compound (SMILES): CCCCc1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: NMOBACOQMKJYLI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.34, ALogP 3.39, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1O
InChIKey: JGPWZOMOEKOIMO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.2, ALogP 3.48, HBA 3, HBD 1, PSA 56.91, QED 0.81
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(OC)c(OC)cc2nc1O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: HCYXLTSRTYEUSK-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.58, ALogP 2.21, HBA 12, HBD 2, PSA 131.12, QED 0.34
Compound (SMILES): N=c1cc(C2(O)CCCCC2)n2c(nc3ccccc32)s1
InChIKey: FISPPCSHWOOUOA-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 299.4, ALogP 3.18, HBA 5, HBD 2, PSA 61.38, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)o1
InChIKey: XDJGRFVVVPCXCN-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.36, ALogP 4.33, HBA 4, HBD 1, PSA 68.27, QED 0.6
Compound (SMILES): COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1=O
InChIKey: JAFKIOWKKFIFBK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.48, ALogP 1.99, HBA 6, HBD 0, PSA 85.68, QED 0.75
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: RZMQFHPIJAKKLT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.43, ALogP 3.67, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JYROFZXQWLDZEN-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 452.56, ALogP 3.62, HBA 6, HBD 1, PSA 103.16, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2ccccc2)o1
InChIKey: AZESAEVPZQWQQN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.34, ALogP 4.65, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1cccnc1
InChIKey: SQXYWOYSDBYNHN-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 495.56, ALogP 4.43, HBA 9, HBD 1, PSA 134.91, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIKey: OQFBKYDAAJGQJA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.39, ALogP 4.08, HBA 6, HBD 2, PSA 84.34, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(C(=O)OCC)nc3ccccc23)cc1
InChIKey: SJNMMVLVXJMMGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.39, ALogP 3.73, HBA 7, HBD 1, PSA 90.41, QED 0.67
Compound (SMILES): CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2OC)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: CFASDUOKNNDYAT-PFQKEVSBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 534.61, ALogP 3, HBA 9, HBD 2, PSA 146.33, QED 0.25
Compound (SMILES): c1ccc(Cc2nnc(-c3ccccc3)o2)cc1
InChIKey: YLDZBWPHDSLHFF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 236.27, ALogP 3.33, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): CCC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1
InChIKey: YWSINDKDXWZJJY-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 395.51, ALogP 4.43, HBA 6, HBD 1, PSA 71.95, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1
InChIKey: BIEYFOHSWAIQDF-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by double-reciprocal plot analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 279.3, ALogP 1.92, HBA 6, HBD 1, PSA 86.69, QED 0.77
Compound (SMILES): Nc1ccc2oc(-c3ccccc3Cl)nc2c1
InChIKey: SXJBTOIBTRGZPB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 > 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 244.68, ALogP 3.73, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)c1
InChIKey: XAXFJJBRNBRHBO-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 455.93, ALogP 4.22, HBA 8, HBD 1, PSA 91.16, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)NCC12C=CC(O1)C1C(=O)N(c3ccccc3)C(=O)C12
InChIKey: JWVOMBSRRJBJRP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.41, ALogP 1.66, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: PITVDYLNTHZLRC-RGEXLXHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.57, ALogP 4.57, HBA 5, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): CCCC/C=C/C(NC(=O)OCc1ccccc1Cl)c1ccccc1
InChIKey: CKYVNJQXLABTRZ-OVCLIPMQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.88, ALogP 6.05, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): COc1ccc(C)cc1N1C(=O)C(c2ccccc2)C(c2nc3ccccc3s2)=C1N
InChIKey: KTSWWPUFVKTTDE-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.53, ALogP 5.07, HBA 5, HBD 1, PSA 68.45, QED 0.49
Compound (SMILES): O=C(NC1=NCCS1)c1cc2ccccc2o1
InChIKey: ATOYVXMECOJVNS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.29, ALogP 2.27, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIKey: HNMOLAMUIJQWKR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 499.64, ALogP 3.42, HBA 8, HBD 1, PSA 116.05, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCC(C)C3)cc12
InChIKey: MQCPVKMVVLSFJW-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 427.53, ALogP 3.49, HBA 5, HBD 1, PSA 92.51, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: OIRDTQYFTABQOQ-SXVXDFOESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2ccncn2)s1
InChIKey: SPNKLYOUOJJHBK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 240.27, ALogP 1.99, HBA 7, HBD 0, PSA 81.81, QED 0.46
Compound (SMILES): CCc1c(C)sc(NC(=O)CC#N)c1C#N
InChIKey: JTCLAUGHTOEEQY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 233.3, ALogP 2.34, HBA 4, HBD 1, PSA 76.68, QED 0.87
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NS(=O)(=O)c1cccc2cccnc12)c1ccc(Cl)cc1
InChIKey: NCSCJXJJUWWXEM-CLIADVIRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.04, ALogP 6.51, HBA 3, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Br)cc1.[Br-]
InChIKey: IKXASPUFVJSIQW-UHFFFAOYSA-M
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 12524 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.81, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): CCc1c(C)nc2ccc(OC)cc2c1S
InChIKey: GWRODOLHHOXXKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.34, ALogP 3.4, HBA 3, HBD 1, PSA 22.12, QED 0.8
Compound (SMILES): COc1ccc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
InChIKey: RUTRAHBESVIVOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.49, ALogP 2.83, HBA 9, HBD 0, PSA 86.45, QED 0.49
Compound (SMILES): Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: GSRFZTXDGSIHNA-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 395.48, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): COc1ccc(N(C)C(S)=Nc2ccc3nc(C)c(C)nc3c2)cc1
InChIKey: BZIJYBSQJQJXPO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.46, ALogP 4.31, HBA 4, HBD 1, PSA 50.61, QED 0.43
Compound (SMILES): Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: ZLCUIOWQYBYEBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.26, ALogP 2.35, HBA 3, HBD 1, PSA 60.16, QED 0.61
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)on3)no2)c1
InChIKey: IZACEFRWLWCRHN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.31, ALogP 2.91, HBA 7, HBD 1, PSA 99.62, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: IXMYZGWPJNEIPP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.36, ALogP 4.28, HBA 3, HBD 2, PSA 71.34, QED 0.75
Compound (SMILES): CN1C(=O)/C(=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)c2ccccc21
InChIKey: DNTNVUFHTFVOQF-SEYXRHQNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.44, ALogP 1.55, HBA 6, HBD 2, PSA 115.22, QED 0.56
Compound (SMILES): Cc1ccc(CNc2oc(-c3ccco3)nc2C#N)cc1
InChIKey: ACBYJFCNROZCTO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 3.73, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): O=C1N/C(=C\c2ccc(O)cc2)C(=O)c2ccccc21
InChIKey: GPGPMTJDJOJCNO-ZROIWOOFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.27, ALogP 2.36, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(CSc1ccccn1)N1CCc2ccccc21
InChIKey: PZKJXGYODJVQBH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.36, ALogP 2.76, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)c2)cc1
InChIKey: WECRZNWEEHIFPR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.51, ALogP 4.45, HBA 6, HBD 0, PSA 93.89, QED 0.25
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1OC
InChIKey: PSLZAHOPKIXIFC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.46, ALogP 2.69, HBA 8, HBD 2, PSA 102.68, QED 0.45
Compound (SMILES): Cc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1C
InChIKey: YPCVIYNVTHOFDS-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 291.78, ALogP 3.28, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2ccccc2n1
InChIKey: AHPLUEXNVMJWCW-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 292.29, ALogP 3.19, HBA 3, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): CC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: WIIYFYLKSOQQID-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 487.61, ALogP 2.58, HBA 12, HBD 1, PSA 105.6, QED 0.5
Compound (SMILES): C[Si](C)(C)C#Cc1ccccc1NC(=S)Nc1ccccc1
InChIKey: VIEUSFKLQYCDOU-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.53
Compound (SMILES): COCc1cc(CN2CCN(C)CC2)c(O)c2ncccc12
InChIKey: LLLBEKZVWWQWAQ-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 301.39, ALogP 1.83, HBA 5, HBD 1, PSA 48.83, QED 0.93
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nncs2)sc2c(O)cc(O)nc12
InChIKey: PQPVKPUSPFHSSH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.42, ALogP 2.16, HBA 10, HBD 3, PSA 132.02, QED 0.6
Compound (SMILES): CC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: VJHSCEQMEWVSEP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.43, ALogP 3.57, HBA 5, HBD 1, PSA 71.89, QED 0.73
Compound (SMILES): Cc1ccc(N=C(S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1
InChIKey: CPBWOESEAOCFJW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.49, ALogP 3.72, HBA 5, HBD 2, PSA 69.97, QED 0.48
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(OC(F)F)cc1
InChIKey: KAXUFAZDDONXBH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.27, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): Cc1c(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: YKLCEPMWYNRLLN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.5, ALogP 5.06, HBA 6, HBD 1, PSA 78.4, QED 0.39
Compound (SMILES): CCOc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2cccc(C)c2)ncc1Cl
InChIKey: WHIMNVXRVSWADG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 11062 nM (pChEMBL 4.960000038146973)
Descriptors: MW 445.93, ALogP 4.06, HBA 6, HBD 1, PSA 98.25, QED 0.55
Compound (SMILES): O=C1c2[nH]nc(-c3ccc(F)cc3)c2C(c2ccccc2F)N1c1ccccc1
InChIKey: XHDRZZCKUOOVHC-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.39, ALogP 5.1, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): N#CCCSc1ncnc2c1oc1ccccc12
InChIKey: QZAOIIJMHYXTCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.3, ALogP 3.38, HBA 5, HBD 0, PSA 62.71, QED 0.41
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(CC2CC2)c1=O
InChIKey: DELRBGXJVDQGGP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.47, ALogP 2.39, HBA 10, HBD 1, PSA 139.42, QED 0.32
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KLPQGUOKRRAJCQ-ARROIKNCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 594.69, ALogP 4.53, HBA 6, HBD 0, PSA 84.74, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(-c3[nH]ncc3-c3ccccc3)c(O)c2)cc1
InChIKey: UOXITPNOGQRKSD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.4, ALogP 4.94, HBA 5, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): CN(C)c1ccnc2sc(C(=O)c3ccccc3)c(N)c12
InChIKey: HRCCUOJXCGWDAT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.18, HBA 5, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): CC1CCN(c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1
InChIKey: VDSUOWSPZRTSKD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.79, ALogP 3.41, HBA 7, HBD 1, PSA 97.08, QED 0.67
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1
InChIKey: MOSOSUPDUHNNDQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.38, ALogP 2.66, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): CCn1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: KXFYXFVWCIUKDR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.39, ALogP 3.55, HBA 4, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): O=C(CSC(=S)N1CCCC1)c1cc(Br)cc(Br)c1O
InChIKey: YHASDVHEIVBFTJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 439.19, ALogP 4.21, HBA 4, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)s2)cc1
InChIKey: UCKPTQCHQBAJIB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.45, ALogP 3.64, HBA 6, HBD 1, PSA 67.77, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: JMRLNFAMJMGKAM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69490 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 495, ALogP 5.57, HBA 4, HBD 1, PSA 79.62, QED 0.35