lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC(C)O1
InChIKey: GBKBOHWRHBYFPS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.45, ALogP 3.38, HBA 7, HBD 0, PSA 85.78, QED 0.68
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccoc3C)n2)cc1
InChIKey: ITGRZOCGJSVHLP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.37, ALogP 3.97, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: FGSMNVWSQOWNBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.62, ALogP 1.76, HBA 6, HBD 1, PSA 110.58, QED 0.67
Compound (SMILES): Cn1nnnc1SCc1ccc(C(=O)Nc2ccccc2F)cc1
InChIKey: RJSPEKAFZFQKQR-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 343.39, ALogP 2.89, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-NJDAHSKKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: XUMBGCZVZULYKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.79, HBA 6, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(C)cc21
InChIKey: DTMCOYOYXVFCKJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.29, ALogP 3.6, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3cccs3)nc21
InChIKey: WICKDNSCZGYKHK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.41, ALogP 2.4, HBA 7, HBD 1, PSA 94.05, QED 0.71
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3ccc(CN4CCCC4)cc3)c2C1=O
InChIKey: CMQFHBQZIIXTDC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.49, ALogP 3.9, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: LPLHISIAAPYRSG-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 298.39, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: JRWPKEDNMDEAHV-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 285.3, ALogP 2.71, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): O=C(NCCCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: LGKNOKGVKBAWQY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8430 nM (pChEMBL 5.073999881744385)
Descriptors: MW 298.34, ALogP 3.35, HBA 3, HBD 1, PSA 72.24, QED 0.48
Compound (SMILES): CC(C)c1cc(C(F)(F)F)nc(NNc2nc(C(C)C)cc(C(F)(F)F)n2)n1
InChIKey: AKHFOJODMTWXAB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.35, ALogP 4.99, HBA 6, HBD 2, PSA 75.62, QED 0.54
Compound (SMILES): CCNC(=O)c1sc2cc(C)ccc2c1Cl
InChIKey: LVJNWRAKBUQZTM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.75, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)c1
InChIKey: HBQSHQGZCLKSCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.55, ALogP 5.34, HBA 5, HBD 0, PSA 47.78, QED 0.29
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)=N2
InChIKey: OZRNSSUDZOLUSN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.42, ALogP 0.01, HBA 9, HBD 7, PSA 211.89, QED 0.28
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=S)N(CCCC)C1=O
InChIKey: FLHZCGJVRKDZHH-MDZDMXLPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.42, ALogP 0.72, HBA 5, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): COCn1c(COc2ccccc2)nc2ccccc21
InChIKey: RFEASIHSOJCZGL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.32, ALogP 3.22, HBA 4, HBD 0, PSA 36.28, QED 0.71
Compound (SMILES): COc1ccc(-c2noc(Cc3ccccc3OC)n2)cc1
InChIKey: UAWLNTMQOFCYFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.33, ALogP 3.34, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCCCC1
InChIKey: ZRQHPJPODZNKGW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.33, ALogP 4.03, HBA 4, HBD 0, PSA 67.59, QED 0.74
Compound (SMILES): C[C@@H]1Oc2ccc(C(=O)C[C@@H](C(=O)O)c3ccc4c(c3)OCO4)cc2O1
InChIKey: LKTLJSIATFZNGD-ZWNOBZJWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.33, ALogP 2.97, HBA 6, HBD 1, PSA 91.29, QED 0.82
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: WBMFCSWUYHUKII-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.47, ALogP 4.96, HBA 5, HBD 1, PSA 78.92, QED 0.7
Compound (SMILES): CC/C(=C\c1oc2cc3ccccc3cc2[n+]1CC)Nc1ccccc1.[I-]
InChIKey: BTWPKNKVJUTEJV-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 343.45, ALogP 5.76, HBA 2, HBD 1, PSA 29.05, QED 0.47
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1
InChIKey: KTIFBMRGGFBRIY-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 = 1255.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.52, ALogP 4.3, HBA 6, HBD 0, PSA 87.47, QED 0.35
Compound (SMILES): COc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)c(O)nc2cc1OC
InChIKey: PTTFOMLOGOQYCE-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.55, ALogP 3.92, HBA 10, HBD 1, PSA 111.56, QED 0.38
Compound (SMILES): CCc1nnc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)s1
InChIKey: BYNBYSXFLMGCQK-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 373.51, ALogP 3.81, HBA 7, HBD 2, PSA 93.79, QED 0.68
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc(Cl)c2)cc1OC
InChIKey: WZBONCPJUOFXET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.82, ALogP 4.39, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(C(=O)OC)cc1
InChIKey: CPGUUWWAHUUTRH-BHGWPJFGSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 491.65, ALogP 6.69, HBA 4, HBD 1, PSA 72.47, QED 0.24
Compound (SMILES): CCCOC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: OHNMWHQCKXBPCI-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 358.35, ALogP 3.18, HBA 6, HBD 1, PSA 107.77, QED 0.44
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1
InChIKey: MFZRVIZLFDIOQP-BPIPJCDFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.51, ALogP 2.67, HBA 5, HBD 2, PSA 114.09, QED 0.51
Compound (SMILES): N#C/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2o1
InChIKey: WAZYRPYUJFAGAE-CSKARUKUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.16, ALogP 5.2, HBA 3, HBD 0, PSA 49.82, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C
InChIKey: SEPJAVONZRZYPJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.54, ALogP 4.55, HBA 6, HBD 0, PSA 69.36, QED 0.37
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccc(F)cc2)c1
InChIKey: HNBIAQXDNPUYTF-FGZHOGPDSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.43, ALogP 4.5, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1
InChIKey: IFQHLXCLHLANDD-KKBIDQMISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.99, ALogP 5.64, HBA 4, HBD 0, PSA 42.43, QED 0.37
Compound (SMILES): COC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
InChIKey: MCJLNQAFMBCOOS-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 438.48, ALogP 3.13, HBA 8, HBD 1, PSA 92.45, QED 0.61
Compound (SMILES): CCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: ZJOBRWSWAPAQAF-ZSAJISLYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.5, ALogP 3.77, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(OC)cc3nc2O)c1
InChIKey: PGVMPOWHVIJEHW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.51, ALogP 3.72, HBA 8, HBD 1, PSA 119.17, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: FZTPUVPOXKVCBN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.41, ALogP 3.77, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): C[C@H]1CC[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccccc1
InChIKey: LCEPWRZCGOJERG-LDTOTXGLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.45, ALogP 3.1, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cc(C)cc1C.Cl
InChIKey: WZRJMHQLIFFFQM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.46, ALogP 4.2, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCn1cnc2cc(NCc3cccc(OC)c3O)ccc21
InChIKey: BGTVYGBMHZOCPF-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 297.36, ALogP 3.38, HBA 5, HBD 2, PSA 59.31, QED 0.76
Compound (SMILES): Cc1nc2cc(N3CCCCC3)c(NC(=O)c3cccnc3)cc2c(=O)n1Cc1ccccc1
InChIKey: MTVKCPKOKLLYCE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.55, ALogP 4.39, HBA 6, HBD 1, PSA 80.12, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)sc1C
InChIKey: VXIHFTRBYNURRC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.37, ALogP 2.62, HBA 6, HBD 1, PSA 85.34, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)COc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: VYHKUHJLSJWRFU-KRWDZBQOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.91, ALogP 4.21, HBA 4, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): O=C(CSc1nccc(-c2cccs2)n1)Nc1cccc(Cl)c1
InChIKey: NISZYJXKJQAWHU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.88, ALogP 4.59, HBA 5, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1cccs1
InChIKey: CHDAFYOXKXUPTN-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 = 80990 nM (pChEMBL 4.090000152587891)
Descriptors: MW 287.37, ALogP 3.52, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12
InChIKey: NMPFRVZQTAKMBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.38, ALogP 2.81, HBA 7, HBD 1, PSA 85.07, QED 0.62
Compound (SMILES): C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N\N=C2/CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@@H]2O8)CC[C@]3(O)[C@@H]1C5
InChIKey: AJPSBXJNFJCCBI-PZQVLSSCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 650.78, ALogP 3.28, HBA 10, HBD 4, PSA 130.58, QED 0.29
Compound (SMILES): Cc1csc(NC(=O)CCc2nc3ccccc3s2)n1
InChIKey: UCJDLVITHMQABW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.41, ALogP 3.63, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1c(C(=O)OC(C)C)sc2ncnc(O)c12
InChIKey: QIWZIGAHASAKRG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 252.29, ALogP 2.27, HBA 6, HBD 1, PSA 72.31, QED 0.83
Compound (SMILES): Cc1nc2ncccn2c1-c1csc(NCc2ccco2)n1
InChIKey: VLHRIYMAVVINPX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.37, ALogP 3.37, HBA 7, HBD 1, PSA 68.25, QED 0.63
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)C1CC(=O)N(Cc3ccco3)C1)oc1ccccc12
InChIKey: RCRYEULADYYSAD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.46, ALogP 3.72, HBA 7, HBD 1, PSA 111.22, QED 0.42
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1
InChIKey: WDOJOQIBXCNSSY-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 368.4, ALogP 1.64, HBA 7, HBD 3, PSA 128.07, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: DKYVVNLWACXMDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.37, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NC3CCCCCC3)c2)n1
InChIKey: OMXHLELEEVZALR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.39, ALogP 3.03, HBA 4, HBD 1, PSA 59.81, QED 0.89
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: HHFJDIHLPIEXBY-PLRJNAJWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 486.59, ALogP 4.5, HBA 6, HBD 1, PSA 121.98, QED 0.46
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CN2C(=O)CN(C)C2=O)nc1C
InChIKey: QJPLPILLJOTXDY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.49, ALogP 2.06, HBA 7, HBD 0, PSA 100.12, QED 0.49
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccccc3F)ccc21
InChIKey: JVNWNXCBLKEJCZ-LCYFTJDESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.33, ALogP 3.08, HBA 4, HBD 0, PSA 50.72, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccc3cnccc23)C1
InChIKey: PCMYQCCHWVPMMG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.88, ALogP 4.98, HBA 3, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1
InChIKey: XJNWGZXILLHYJE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.39, ALogP 3.27, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCCCC1
InChIKey: YDVWQUFAKLWTBU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.28, ALogP 4.87, HBA 2, HBD 0, PSA 16.38, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)cc1F
InChIKey: ZXKVXSMSUNSBFH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.49, ALogP 5.29, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: DNTZIYOFPLYQIC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.44, ALogP 2.52, HBA 7, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): COc1ccc(OCc2nnc(S)n2Cc2ccco2)cc1
InChIKey: JWEQEZQZUGSODU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 2.8, HBA 7, HBD 1, PSA 62.31, QED 0.71
Compound (SMILES): Cc1ccc(CSc2nc(O)c3c(n2)CCC3)cc1
InChIKey: SEZPRMPVJMVCBV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.37, ALogP 3.27, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)OC
InChIKey: VJLFULLMGSFWKC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 284.36, ALogP 1.17, HBA 4, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)c3cccc(OC)c3)n2)cc1
InChIKey: RREUPKXYZDDYSR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.39, ALogP 3.47, HBA 6, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)c1ccccc1
InChIKey: TVNJLJAFGLMCRZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.69, ALogP 2.77, HBA 4, HBD 0, PSA 56.26, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1CC
InChIKey: LHEPIWXZPHSQBP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.27, ALogP 4.4, HBA 5, HBD 1, PSA 68.54, QED 0.77
Compound (SMILES): Sc1ccc2ccccc2c1CNCc1ccccc1
InChIKey: BLEHTALMHJHORQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.41, ALogP 4.42, HBA 2, HBD 2, PSA 12.03, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(C(=S)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: DNEJRDKDKMADQJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.44, ALogP 3.4, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): ON(CCc1ccncc1)Cc1ccccc1
InChIKey: DAZQDSHWDALZKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.3, ALogP 2.52, HBA 3, HBD 1, PSA 36.36, QED 0.8
Compound (SMILES): Oc1ccc(COC2CCN(Cc3ccccc3)C2)c2cccnc12
InChIKey: YRXUEMJSGQEUAU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.42, ALogP 3.73, HBA 4, HBD 1, PSA 45.59, QED 0.77
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)Nc2ccc(C)c(C)c2)c(C(=O)OC)c1C
InChIKey: WCDNEIJBGKEOTO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.47, ALogP 3.05, HBA 7, HBD 1, PSA 98.77, QED 0.78
Compound (SMILES): Cc1ccc(OCCN2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIKey: FSCHTKXZGZZBEI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.53, ALogP 3.82, HBA 6, HBD 0, PSA 41.49, QED 0.67
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: VDZCXPLISFQLRE-SVAIFQIPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.97, ALogP 6.48, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC
InChIKey: KFIILRAASLPMCI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.43, ALogP -0.38, HBA 8, HBD 1, PSA 108.63, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: RMHHFZIWCLXRTA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.21, ALogP 2.64, HBA 3, HBD 1, PSA 67.51, QED 0.52
Compound (SMILES): CCn1c(=O)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c(O)c2ccccc21
InChIKey: MRAKTDYGEUDRFM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.4, ALogP 2.13, HBA 7, HBD 2, PSA 106.22, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: UFFCTWJAUYAWNT-YTCPBCGMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.55, ALogP 5.2, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIKey: VPMACHNUSJWIQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.92, ALogP 6.05, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21
InChIKey: COBBNRKBTCBWQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.3, ALogP 2.93, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1C
InChIKey: XQMDTBRZVFGRGE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.3, ALogP 2.96, HBA 3, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccs1
InChIKey: ABELRIIRVNKAGM-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 429.49, ALogP 3.48, HBA 8, HBD 0, PSA 74.3, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1
InChIKey: KBHZYUXTUBJGQF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.37, ALogP 2.6, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCn1nnc3ccccc3c1=O)n2CC
InChIKey: SCUJPVTYSJSYCR-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 472.6, ALogP 2.94, HBA 9, HBD 0, PSA 102.98, QED 0.36
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): CCOC(=O)CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: JSYZNSFMQNVIBL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.43, ALogP 3.76, HBA 8, HBD 1, PSA 82.57, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2)c2nonc12
InChIKey: FPCBQKODIUMKDZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 256.22, ALogP 2.87, HBA 6, HBD 1, PSA 94.09, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC
InChIKey: HVRDEPLCFBDXSG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.33, ALogP 2.58, HBA 6, HBD 0, PSA 78.38, QED 0.78