lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)CC1
InChIKey: GKIRAFNRHNNQRH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.61, ALogP 2.87, HBA 5, HBD 1, PSA 72.96, QED 0.72
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cccnc1
InChIKey: JXSHZRKKQXDPHT-QPJJXVBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 205.24, ALogP 0.43, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(O)(c2cccnc2)CC1
InChIKey: RCOATEVJJUMFQT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.4, ALogP 2.77, HBA 4, HBD 1, PSA 70.5, QED 0.88
Compound (SMILES): CCc1nnc(NC(=O)C2Cc3ccccc3C(=O)O2)s1
InChIKey: SUOPTUDKIJPIIO-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 303.34, ALogP 1.82, HBA 6, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): Fc1cc(Br)ccc1COc1ccc(-c2nnco2)cc1
InChIKey: FATRMDGRHKMMOY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.16, ALogP 4.22, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: PKUPOHFWSDYWBL-MDZDMXLPSA-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 431.51, ALogP 1.69, HBA 7, HBD 0, PSA 98.57, QED 0.51
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N(Cc1ccco1)Cc1cccs1
InChIKey: KFNUXOPRMHDDEF-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 435.6, ALogP 5.57, HBA 7, HBD 0, PSA 59.98, QED 0.34
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)NCc3ccco3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: BYJDVGMWGMHFBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.48, ALogP 3.93, HBA 7, HBD 1, PSA 91.93, QED 0.44
Compound (SMILES): Cc1cc(C(F)(F)F)c2sc(N)nc2n1
InChIKey: MIHOXIANEPXGEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.22, ALogP 2.6, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1
InChIKey: MAVKBTCNIXSBFV-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 416.54, ALogP 0.78, HBA 5, HBD 1, PSA 99.26, QED 0.71
Compound (SMILES): O=C(CCl)N1CCCC1c1ccc2c(c1)OCCO2
InChIKey: RIZYPZARPUANTD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 281.74, ALogP 2.36, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)CSc2n[nH]c3c4ccccc4nc-3n2)cc1
InChIKey: YSVBXEVGGPXVIL-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3383 nM (pChEMBL 5.4710001945495605)
Descriptors: MW 363.45, ALogP 3.17, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIKey: DAAIJRXRTWDBNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.36, ALogP 3.6, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIKey: YQNWNKDUVZNWJQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.33, ALogP 3.4, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: FBTUROOZKKRBIG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.52, ALogP 5.63, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): Nc1cnccc1C(=O)O
InChIKey: FYEQKMAVRYRMBL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): O=C1CN(C(=O)COC(=O)CCSc2ccccc2Cl)c2ccccc2N1
InChIKey: GCAJMLMIHRWXGA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.88, ALogP 3.35, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1
InChIKey: BUTSRJQSONIAPO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.33, ALogP 3.84, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): CC(C)CNC(=O)/C=C/c1cccs1
InChIKey: XYMQNLHPNUPZEP-AATRIKPKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 209.31, ALogP 2.53, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: TVDUFWMNGGDEMT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.55, ALogP 3.5, HBA 7, HBD 1, PSA 115.15, QED 0.33
Compound (SMILES): Cc1ccc2c(Cl)c(C)c(N3CCCC3)nc2n1
InChIKey: MDXZPDHOQIAVNF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 261.76, ALogP 3.5, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
InChIKey: MROMBAWHKDHYRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 379.44, ALogP 2.09, HBA 5, HBD 2, PSA 97.95, QED 0.68
Compound (SMILES): S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCCCC1
InChIKey: MWMZGOSRVSQKAC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.28, ALogP 5.41, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)O
InChIKey: UVWXNBIENIWIFI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.35, ALogP 3.28, HBA 4, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): Cc1cc(=O)c2ccccc2n1CC(=O)NCc1ccccc1
InChIKey: COSNTQHLZOXHMJ-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 306.37, ALogP 2.63, HBA 3, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): OCc1cnc(SCc2ccccc2)n1Cc1ccccc1
InChIKey: UHPMDGFWHBXXMC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.42, ALogP 3.72, HBA 4, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccnc1Cl
InChIKey: SKWWQWGQUUXEHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.85, ALogP 5.26, HBA 4, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GQKARFNRWGAMTR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.96, ALogP 3.77, HBA 6, HBD 2, PSA 86.9, QED 0.51
Compound (SMILES): COCCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C
InChIKey: NXCOSQGJEGSTLS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.38, ALogP 1.8, HBA 5, HBD 1, PSA 65.26, QED 0.73
Compound (SMILES): Cl.O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccc(Br)o1
InChIKey: YSFCHIAXCGEKEF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.24, ALogP 2.98, HBA 4, HBD 1, PSA 54.71, QED 0.84
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N(C)Cc2ccccc2)n1
InChIKey: SAEPPAYSYHQGPT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.44, ALogP 2.89, HBA 5, HBD 1, PSA 66.32, QED 0.62
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccsc2)C2=C(O)CCCC2=N1
InChIKey: JLKRBWJEVMIQHP-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 373.47, ALogP 4.28, HBA 6, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): COc1ccc(N(C(C)=O)c2nc3ccccc3[nH]2)cc1
InChIKey: OXXHSRLOJJBGCQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.32, ALogP 3.26, HBA 3, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc(F)cc2)CC1.Cl
InChIKey: KJVSMSZEPBUUQG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  7520 nM (pChEMBL 5.124000072479248)
Descriptors: MW 358.46, ALogP 3.82, HBA 4, HBD 0, PSA 24.94, QED 0.67
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1C[C@H]2C[C@H]3C[C@@H](C2)C[C@H]1C3
InChIKey: CDVWIDRJWYHNOE-NAMSHAPFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.87, ALogP 4.7, HBA 4, HBD 0, PSA 55.57, QED 0.74
Compound (SMILES): Cc1ccc(C=Nn2c(S)nnc2-c2ccncc2)cc1
InChIKey: SNBBGQVXDNUNDG-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1
InChIKey: OZJNKDSTJLXAQD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.41, ALogP 3.53, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): CCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CHKILWOFKTXWHO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 351.43, ALogP 0.17, HBA 8, HBD 0, PSA 82.13, QED 0.73
Compound (SMILES): COCCn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cnc21
InChIKey: CXPJMSNEIJNISY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.77, ALogP 1.32, HBA 7, HBD 2, PSA 114.28, QED 0.65
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)NCCc1ccccc1
InChIKey: IFHAUPSQDLXLPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.4, ALogP 2.36, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2nccs2)c1
InChIKey: MPSKYDDJVYUQBI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.36, ALogP 3.25, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): Nc1nn(S(=O)(=O)c2cccc3nsnc23)cc1-c1ccc(Br)cc1
InChIKey: PXAYXBXKTRFUTI-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 436.32, ALogP 3.14, HBA 8, HBD 1, PSA 103.76, QED 0.53
Compound (SMILES): O=C(O)CC(SCc1ccc(C(=O)O)o1)C(=O)O
InChIKey: LJSUXXALKUGQCR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.25, ALogP 1.14, HBA 5, HBD 3, PSA 125.04, QED 0.68
Compound (SMILES): Cc1nnc(SCc2ccccc2)n(N)c1=O
InChIKey: XHLVKJHBNALSPP-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 248.31, ALogP 0.95, HBA 6, HBD 1, PSA 73.8, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C
InChIKey: RYEIRBYZHNXPLA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.37, ALogP 2.8, HBA 6, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): COc1ccc(NC(=NC(C)=O)Nc2nc(C)cc(C)n2)cc1OC
InChIKey: XYJUFVCERONGDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 2950.35 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.39, ALogP 2.54, HBA 5, HBD 2, PSA 97.73, QED 0.65
Compound (SMILES): CSC(=Nc1ccc(Br)cc1F)NS(=O)(=O)c1cccs1
InChIKey: JJTHFOQZYMDMGA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.33, ALogP 3.98, HBA 5, HBD 1, PSA 58.53, QED 0.62
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIKey: ITTOLLNSVZXGBU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.5, ALogP 4.12, HBA 6, HBD 0, PSA 63.91, QED 0.47
Compound (SMILES): CN1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1
InChIKey: XKENWMPKJPNQFC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.92, ALogP 2.31, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1
InChIKey: RWRQWTZRYNGRPB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.58, ALogP 2.76, HBA 6, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): O=C(CSc1ccccn1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VLVJYKFKSAAYMD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.76, ALogP 3.37, HBA 5, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): O=C(NN=C(S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: NWNIWZVRAFECSZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.37, ALogP 2.32, HBA 4, HBD 3, PSA 96.63, QED 0.26
Compound (SMILES): CCNS(=O)(=O)c1c(C)cc(N2CCCC2=O)cc1C
InChIKey: PDRRTMPRWCTWAL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.39, ALogP 1.73, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cn1nc(-c2ccc(C(=O)NCCO)cc2)c2ccccc2c1=O
InChIKey: BDKKWOVVIDEHTC-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 323.35, ALogP 1.32, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)c2)cc1
InChIKey: FLJQLYIKJDKYRI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 558.66, ALogP 5.67, HBA 6, HBD 1, PSA 102.01, QED 0.27
Compound (SMILES): Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2
InChIKey: BHRNCDSSBPCABV-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 273.26, ALogP 2.41, HBA 4, HBD 1, PSA 61.55, QED 0.67
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(Nc3nc(C)c4cccc(C)c4n3)n2)cc1
InChIKey: UQPCRSYSSHTFIA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.51, ALogP 5.09, HBA 7, HBD 2, PSA 83.82, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2ccccc2)CC1
InChIKey: JYAJYOQYMZSBBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.9, ALogP 2.91, HBA 4, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cn1c(CCN2CCOCC2)nc2cc(NC(=O)c3cccs3)ccc21
InChIKey: REFYIWYZWWUTEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.48, ALogP 2.76, HBA 6, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): Cc1ccnc(NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: MZHVDNZAUSAZOT-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 257.25, ALogP 2.55, HBA 4, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)cc1OCC
InChIKey: YDNFKPMSUODLQZ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.52, ALogP 3.22, HBA 4, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: TVXCYCZQNDUUJC-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.8, ALogP 1.7, HBA 7, HBD 0, PSA 71.05, QED 0.65
Compound (SMILES): NNC(=O)CCS(=O)(=O)c1ccc2ccccc2c1
InChIKey: VXKGXNBACXEDLU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.33, ALogP 0.99, HBA 4, HBD 2, PSA 89.26, QED 0.5
Compound (SMILES): O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCC2(CC1)OCCO2
InChIKey: JXQKGXOGDLTSGE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.45, ALogP 4.13, HBA 7, HBD 0, PSA 90.83, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)C1CC1)c1ccc2c(c1)OCCO2
InChIKey: TZPUCPXZGWXHQC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.38, ALogP 2.85, HBA 6, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)c2sc(NC(=O)c3ccncc3)nc2C)c1
InChIKey: IIGZTJLWNPWOCM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.42, ALogP 3.36, HBA 6, HBD 2, PSA 93.21, QED 0.72
Compound (SMILES): CCc1ccc(-n2c(=O)c3ccccc3n3c(S)nnc23)cc1.CN(C)C=O
InChIKey: JXJFBWPZBCNHKP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 395.49
Compound (SMILES): O=C(O)CN1CCN(Cc2ccc(F)cc2Cl)C1=O
InChIKey: ZOTKRPMYHQFGQP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.69, ALogP 1.8, HBA 2, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1
InChIKey: OAASFLBFRZAVEU-BOPFTXTBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.82, ALogP 4.07, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(N)=O
InChIKey: HSLGXETXNMQUIA-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 = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 301.3, ALogP 0.37, HBA 6, HBD 1, PSA 104.28, QED 0.82
Compound (SMILES): COc1ccccc1-c1ccc(SCC(=O)NCc2ccc3c(c2)OCO3)nn1
InChIKey: YKUJFNKYXFYURP-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 409.47, ALogP 3.29, HBA 7, HBD 1, PSA 82.57, QED 0.6
Compound (SMILES): CCn1cc(C(=O)NC(=S)Nc2ccccc2Br)cn1
InChIKey: NOMMKVDVOTVMKH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.25, ALogP 2.79, HBA 4, HBD 2, PSA 58.95, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIKey: GNQPUMLOPMZMFD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.99, ALogP 4.49, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N
InChIKey: IPEVZAIYECPRLL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.35, ALogP 2.84, HBA 5, HBD 2, PSA 86.01, QED 0.85
Compound (SMILES): NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: YOTGUBMIVSMJKC-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 315.42, ALogP 3.19, HBA 5, HBD 2, PSA 68.01, QED 0.34
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RCOKBEURIJNQKG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.81, ALogP 4.11, HBA 7, HBD 0, PSA 87.86, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(OC)cc1
InChIKey: MBBXYEPIGVZHCE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.46, ALogP 2.58, HBA 8, HBD 0, PSA 94.5, QED 0.68
Compound (SMILES): O=c1c2ccccc2nc(CSc2nc(O)c3ccccc3n2)n1-c1ccccc1C(F)(F)F
InChIKey: XQBOWPLSTJUNKN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.47, ALogP 5.35, HBA 7, HBD 1, PSA 80.9, QED 0.28
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)cc1C
InChIKey: RCEISDNEHATCSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.44, ALogP 1.78, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)CCC2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)o1
InChIKey: IBJOXTYIUAUWKO-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 398.46, ALogP 3.27, HBA 5, HBD 1, PSA 81.01, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)N1CCN=C1SCc1cccnc1
InChIKey: CZLLDMAWUWRUAQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.41, ALogP 2.84, HBA 5, HBD 0, PSA 54.79, QED 0.87
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCOc1cccc2cccnc12
InChIKey: LZCBZHCXYGWMRF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 2523.7 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.4, ALogP 4.29, HBA 5, HBD 0, PSA 57.65, QED 0.45
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: SVUUPPIYFVMXLZ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.59, ALogP 5.16, HBA 5, HBD 3, PSA 127.36, QED 0.22
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)n1C
InChIKey: PZOPMNWHCYCCBI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71428 nM (pChEMBL 4.145999908447266)
Descriptors: MW 302.35, ALogP -0.04, HBA 6, HBD 1, PSA 88.84, QED 0.79
Compound (SMILES): c1ccc2c(CSc3[nH]cnc4ncnc3-4)cccc2c1
InChIKey: BGMSTNYJYPSLHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A/3E (PROTEIN COMPLEX), Homo sapiens
UniProt: P46098
Assay: Inhibition of human 5-HT3AE receptor expressed in transient A201 cells after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 292.37, ALogP 3.75, HBA 4, HBD 1, PSA 54.46, QED 0.46
Compound (SMILES): CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(N)=O
InChIKey: HSLGXETXNMQUIA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 301.3, ALogP 0.37, HBA 6, HBD 1, PSA 104.28, QED 0.82
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)n1C
InChIKey: PZOPMNWHCYCCBI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71428 nM (pChEMBL 4.145999908447266)
Descriptors: MW 302.35, ALogP -0.04, HBA 6, HBD 1, PSA 88.84, QED 0.79
Compound (SMILES): Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21
InChIKey: JBCYGVPTPDCNBG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.19, ALogP 2.95, HBA 4, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): Cc1ccc(N2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1
InChIKey: QPLJTZAKSXGXRZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.42, ALogP 2.93, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1cc(OCCCC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)ccc1Cl
InChIKey: IPTVFJDTJWLJDV-UYRXBGFRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.96, ALogP 4.06, HBA 6, HBD 1, PSA 88.6, QED 0.45