lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1F
InChIKey: OATKZNWWTABKCB-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 344.35, ALogP 4.68, HBA 5, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CCOc2ccccc2)c(OC)c1
InChIKey: NYRDMJMLHLFXFT-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 301.34, ALogP 3.11, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCCC4C)C3=O)c2C)no1
InChIKey: MYPUQEMJBLHGQB-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 398.46, ALogP 3.07, HBA 6, HBD 1, PSA 97.44, QED 0.63
Compound (SMILES): CCOc1sc2nc(C)n(CC(=O)Nc3cccc(C)c3)c(=O)c2c1C
InChIKey: LMZGBPVBNMYFDA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.46, ALogP 3.42, HBA 6, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): Fc1cccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1
InChIKey: STCCDCUMFNHFPQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 340.38, ALogP 4.3, HBA 5, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nc2ccccc2s1
InChIKey: KFENFWCEUFKFQI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.47, ALogP 4.37, HBA 4, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): COc1ccc(-c2coc3cc4oc(=O)cc(C)c4cc23)cc1F
InChIKey: PCCFCGUEHHGMPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.31, ALogP 4.66, HBA 4, HBD 0, PSA 52.58, QED 0.5
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1
InChIKey: GFFFSSXPQGJZQB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.96, ALogP 3.3, HBA 7, HBD 1, PSA 97.56, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)CC1
InChIKey: OKOQUQHKHMEVRW-KPKJPENVSA-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 408.53, ALogP 2.88, HBA 4, HBD 2, PSA 64.68, QED 0.6
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nc(O)nc3O)C2)cc1
InChIKey: QHLKAYNUUBGSOE-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 434.47, ALogP 1.44, HBA 8, HBD 3, PSA 149.79, QED 0.6
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1cn(C)nc1C
InChIKey: FBPXSSNLTNTWON-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 295.36, ALogP 1.85, HBA 5, HBD 1, PSA 73.22, QED 0.93
Compound (SMILES): CCOC(=O)Cc1cc(O)n2ncc(-c3cccc(Br)c3)c2n1
InChIKey: HTUJEZFPVXOOAR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.21, ALogP 2.97, HBA 6, HBD 1, PSA 76.72, QED 0.71
Compound (SMILES): Cc1ccc(C)c(CSc2cn(CC(=O)N3CCCC3)c3ccccc23)c1
InChIKey: SLKIYRFGFZFUEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.54, ALogP 5.17, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): NC(=O)CC1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1
InChIKey: VEQUOKTYKCTRCI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.31, ALogP 1.97, HBA 4, HBD 2, PSA 95.74, QED 0.68
Compound (SMILES): CC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: HWGUMZACQGCCJV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.47, ALogP 2.54, HBA 7, HBD 0, PSA 80.98, QED 0.49
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: GYQBKAVCZFZJIS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.47, ALogP 3.87, HBA 5, HBD 1, PSA 96.69, QED 0.48
Compound (SMILES): Cn1c(C(C#N)C(=O)Cc2cccc3ccccc23)nc2ccccc21
InChIKey: BCLZKFVTBSVMKN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.4, ALogP 4.15, HBA 4, HBD 0, PSA 58.68, QED 0.56
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCN3CCCC3)c2n1
InChIKey: ZUVKFPDNZSILJU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.54, ALogP 4.51, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): Cc1ccc(CC2CC(=O)N(c3nc4ccccc4n3C)C2=O)cc1
InChIKey: MIKXVEHAXPENMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.39, ALogP 3, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CC(C)SCCCCOc1ccc2ccccc2c1
InChIKey: HVIUVODRANSTIS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 274.43, ALogP 5.14, HBA 2, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)CC1
InChIKey: YVOGUFZWAXZRBU-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 502.03, ALogP 2.94, HBA 6, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): Cc1ccc(NC2=C(C(=O)Nc3c(C)cc(C)cc3C)C(=N)C(C(=O)Nc3ccc(OC(F)(F)F)cc3)S2)cc1
InChIKey: ANUAXORUYGTSSE-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 568.62, ALogP 6.85, HBA 6, HBD 4, PSA 103.31, QED 0.25
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Cl)cn1
InChIKey: AKZUZVJAAAONKG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.63, ALogP 5.26, HBA 4, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): CC1CCN(c2ccc(-c3ccc(NC(=O)C(F)(F)F)cc3)nn2)CC1
InChIKey: JCHMROOYYIHQCQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.37, ALogP 3.88, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: KTPSKHJLDGYFCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.5, ALogP 1.77, HBA 5, HBD 1, PSA 74.65, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIKey: MHRUFTWIHQJUFN-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 293.71, ALogP 2.49, HBA 4, HBD 2, PSA 84.08, QED 0.85
Compound (SMILES): CC(C)c1ccc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2c1
InChIKey: TUDLYWRFLDZAFJ-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 401.54, ALogP 5.35, HBA 4, HBD 1, PSA 59.22, QED 0.49
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccco3)o2)c1
InChIKey: QDZKXVBDPTVEJQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.43, ALogP 3.23, HBA 5, HBD 1, PSA 89.52, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)C(Br)C(Br)c1ccccc1
InChIKey: IQEGGKBPMHGYIP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.1, ALogP 3.98, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1sc(C(=O)Nc2ccc3ccccc3c2)cc1CC(=O)O
InChIKey: VYXMAWNVLKCEAC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.39, ALogP 4.09, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc2nc(NC(=O)c3c(C)noc3C)sc2c1
InChIKey: XAGRNLZTRWUYSN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.34, ALogP 3.16, HBA 6, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COC(=O)Cn1ccc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIKey: QQUCIZVVXUOTQJ-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 302.72, ALogP 2.21, HBA 5, HBD 0, PSA 72.09, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccsc1
InChIKey: MCAIKLLCSPREDM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.34, ALogP 2.39, HBA 6, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)c2ccccc21
InChIKey: STRIBORQTQQOGQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 235.29, ALogP 3.41, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1
InChIKey: PGCBGSFCWKCPII-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 392.43, ALogP 4.25, HBA 4, HBD 0, PSA 53.76, QED 0.62
Compound (SMILES): COC(=O)c1ccc(NC(S)=NCC2CC2)cc1
InChIKey: LRQSYZPHQBIIJS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.35, ALogP 2.58, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccccc3)cc12
InChIKey: TYMJFQXPLDSDOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.48, ALogP 4.92, HBA 7, HBD 0, PSA 103.12, QED 0.39
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MOILRQCOJTVQJR-JVUNTEAGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 641.77, ALogP 5.97, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1
InChIKey: CZFJDFXSANIESH-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 452.09, ALogP 2.55, HBA 7, HBD 3, PSA 139.83, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIKey: IRAISASWLZJKLO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.42, ALogP 1.14, HBA 5, HBD 3, PSA 84.91, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)CC1
InChIKey: ICSIFPVCXXTXRK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.53, ALogP 1.06, HBA 9, HBD 0, PSA 94.6, QED 0.57
Compound (SMILES): CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1OC(C)=O
InChIKey: IZPQIMMTIXFSLD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.3, ALogP 2.93, HBA 5, HBD 0, PSA 73.58, QED 0.38
Compound (SMILES): C/C=C1/NN(CCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)N1CCOc1ccccc1
InChIKey: YQHHLVOMCKOJLT-LCHOGURTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.02, ALogP 4.03, HBA 5, HBD 1, PSA 51.29, QED 0.6
Compound (SMILES): CC(C)OC(=O)C1=C(N)N2C(=O)CSC2=C(C(=O)OC(C)C)C1
InChIKey: JGDHLABWPXUUAU-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 340.4, ALogP 1.25, HBA 7, HBD 1, PSA 98.93, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1Br
InChIKey: FDFRWERXSFLOMF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 540.44, ALogP 5.31, HBA 6, HBD 0, PSA 89.46, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1nsc2ccccc12
InChIKey: JJORKYXCVMPVII-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.46, ALogP 4.17, HBA 4, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: AKHDGUOEAJAMRS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 444.38, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QMSATIKBLGPXRH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.34, ALogP 1.81, HBA 7, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)s1
InChIKey: NWYDYWIKCRKCTG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 340.2, ALogP 3.53, HBA 4, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCN(CC)CCCNc1cc(C)nc2cc(-c3cccs3)nn12
InChIKey: VWWIRGYCRUALOU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.5, ALogP 3.91, HBA 6, HBD 1, PSA 45.46, QED 0.63
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccco3)C2)c1
InChIKey: KCFAAGAGYIRJOJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.36, ALogP 4.94, HBA 4, HBD 1, PSA 58.09, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)no1
InChIKey: ZQZICAATTKNYHB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.32, ALogP 2.74, HBA 6, HBD 1, PSA 101.51, QED 0.69
Compound (SMILES): COc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1
InChIKey: BHPFLYSUFIKUFI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.46, ALogP 4.81, HBA 5, HBD 0, PSA 40.19, QED 0.63
Compound (SMILES): CC(Sc1nnc(O)nc1O)C(=O)OCc1ccccc1
InChIKey: VVEPWWGDLOPOGP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.33, ALogP 1.51, HBA 8, HBD 2, PSA 105.43, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C(=O)Nc2ccc(C)cn2)nc1
InChIKey: NHNVDBKBVDDBFE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.29, ALogP 1.67, HBA 4, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIKey: SSERELAGYNANBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.48, ALogP 2.22, HBA 7, HBD 1, PSA 118.69, QED 0.58
Compound (SMILES): O=C(NC(=O)c1cccc(Cl)c1)OC[C@@H]1CCCN2CCCCC12
InChIKey: FDYRGULMKLGUON-LBAUFKAWSA-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 350.85, ALogP 3.47, HBA 4, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccoc3C)CC2)c1C
InChIKey: DVPZYAJIRYWAKN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 298.39, ALogP 3.17, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CC1CCCN(c2ccc3nncn3n2)C1
InChIKey: FVKKJGJZNUEFAD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.28, ALogP 1.36, HBA 5, HBD 0, PSA 46.32, QED 0.72
Compound (SMILES): COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: KNIHFXMFUCCLGH-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 5924 nM (pChEMBL 5.230000019073486)
Descriptors: MW 432.27, ALogP 4.26, HBA 6, HBD 0, PSA 66.88, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)NNc2c(F)c(F)cc(F)c2F)ccc1OC(F)F
InChIKey: UBAULHZJQNUKSB-HWKANZROSA-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 406.28, ALogP 4.01, HBA 4, HBD 2, PSA 59.59, QED 0.32
Compound (SMILES): CCCn1nnc(NCc2ccc(OCc3cccs3)c(OC)c2)n1
InChIKey: AJAXKIGMVBKMDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.46, ALogP 3.34, HBA 8, HBD 1, PSA 74.09, QED 0.63
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCC2(CC1)Nc1cc(F)ccc1-n1cccc12
InChIKey: VOGKMHLQDJTGAF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.46, ALogP 4.48, HBA 6, HBD 2, PSA 101.67, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: YBPGPXLGJYHWOT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.36, ALogP 1.7, HBA 8, HBD 2, PSA 157.54, QED 0.38
Compound (SMILES): CCOCCCn1c(=S)[nH]c2cc(C(=O)NCC(OC)OC)ccc2c1=O
InChIKey: PIZMSDXWRSDUIR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.48, ALogP 1.83, HBA 7, HBD 2, PSA 94.58, QED 0.36
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)n1
InChIKey: INKQTJIGAARALN-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 396.47, ALogP 3.45, HBA 5, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)C1=COCCO1
InChIKey: ZLBALECABDZFAP-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.3, ALogP 1.85, HBA 7, HBD 1, PSA 78.91, QED 0.91
Compound (SMILES): c1cncc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)c1
InChIKey: KSLRTNWVRVAUBV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.41, ALogP 4.22, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): COc1cccc(C2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)c1
InChIKey: URIMHICMOGQZMJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.55, ALogP 3.49, HBA 7, HBD 1, PSA 87.38, QED 0.52
Compound (SMILES): N#CCCn1cc(C=C(C#N)C#N)c(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: JDSIJPKXENYDMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.4, ALogP 4.56, HBA 5, HBD 0, PSA 89.19, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)no1
InChIKey: VCYPMQDWWGCEPE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 357.41, ALogP 5.07, HBA 4, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): SC1=NCN(Cc2ccco2)CN1Cc1ccco1
InChIKey: KNZYHFLKSJRQOB-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 277.35, ALogP 2.39, HBA 5, HBD 1, PSA 45.12, QED 0.87
Compound (SMILES): COC(=O)CC1=C(C(=O)OC)C(c2cc(OC)c(OC)cc2OC)C(C#N)=C(N)O1
InChIKey: NIPZAGZTNJYGCE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.4, ALogP 1.51, HBA 10, HBD 1, PSA 139.33, QED 0.65
Compound (SMILES): Cc1nn(CCc2nn[nH]n2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIKey: YTXAMBKVOMSAAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.34, ALogP 3.18, HBA 6, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): CCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: RQALGBOYFSWXNZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.39, ALogP 3.95, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1
InChIKey: JLTQFVAOWLBLQQ-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 421.39, ALogP 4.64, HBA 6, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): Cn1c(CCNC(=O)c2cc(COc3ccc(F)c(F)c3)on2)nc2ccccc21
InChIKey: IVFGABWPAROVMY-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 412.4, ALogP 3.39, HBA 6, HBD 1, PSA 82.18, QED 0.5
Compound (SMILES): N#CC(C#N)=c1ccc2c(c1)NC1(CCCCC1)N=2
InChIKey: WFPTWGXJURKSDH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.3, ALogP 1.59, HBA 4, HBD 1, PSA 71.97, QED 0.76
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: HDILHAAOMMJKTE-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 409.83, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: CWEWJVAOJXHPCU-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 323.37, ALogP 2.45, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: VLWIOVVBRHKUJQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.39, ALogP 1.54, HBA 7, HBD 2, PSA 123.42, QED 0.64
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1COc2ccccc2O1
InChIKey: HLMZWNBZCZZZRY-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 368.39, ALogP 0.75, HBA 5, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C2=Nc3ccccc3NC(C)(C)C2)cc1OC
InChIKey: OULOHBSPMARUSJ-PKNBQFBNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.44, ALogP 5.08, HBA 4, HBD 1, PSA 42.85, QED 0.85
Compound (SMILES): CCc1ccc(NCc2cc3cc(OC)c(OC)cc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1
InChIKey: COECGDQMTAITTF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 499.61, ALogP 5.45, HBA 6, HBD 2, PSA 81.59, QED 0.32
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIKey: PWQIJLCYQBDIBR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.59, ALogP 3.3, HBA 4, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): CCCc1cc(O)n2nc(-c3cccc(Br)c3)cc2n1
InChIKey: UUTZLBJFVKRJDT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.2, ALogP 3.82, HBA 4, HBD 1, PSA 50.42, QED 0.79
Compound (SMILES): Cc1ccc(C2N(c3ccccc3)C(=O)N3CCCN23)cc1
InChIKey: YPLNSWMNAYLDHO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.37, ALogP 3.56, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COc1cc2c(C#N)c(N3CCc4ccccc4C3)nc(N)c2c(N)n1
InChIKey: WBDIOHPYBSSOBO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.39, ALogP 2.24, HBA 7, HBD 2, PSA 114.08, QED 0.73
Compound (SMILES): CCc1ccc(OCCCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1
InChIKey: ZSQPXNHWBWBGTL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 462.62, ALogP 5.51, HBA 6, HBD 1, PSA 72.28, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: AZUJSONAJYIKIU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.45, ALogP 2.67, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3Cl)c(C)o2)c1
InChIKey: ZZPWIHSBZAEDPR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.9, ALogP 3.87, HBA 6, HBD 1, PSA 98.5, QED 0.61