lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)c1
InChIKey: GAGLCVGNZGLPTE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 571.62, ALogP 3.46, HBA 9, HBD 2, PSA 130.92, QED 0.42
Compound (SMILES): CCOc1ccccc1N(CC)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1
InChIKey: OZVDQCLSHUVTKV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.51, ALogP 5.12, HBA 4, HBD 1, PSA 62.4, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1
InChIKey: VXTIKDBWCSIGPI-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.38, ALogP 3.65, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: LKQAGUNHNAMQAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.52, ALogP 5.47, HBA 3, HBD 0, PSA 36.69, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1cc(C(=O)C2CCCCC2)c2ccccc21
InChIKey: MWEVNNUZAQFTCW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.93, ALogP 6, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1ccccc1-c1ncc[nH]1
InChIKey: NYCKPUDMSFRLND-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.91, ALogP 4.12, HBA 3, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): COc1ccccc1N1CC(C(=O)Nc2nc(C)cs2)CC1=O
InChIKey: XQJNWTOFQMTODU-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 331.4, ALogP 2.45, HBA 5, HBD 1, PSA 71.53, QED 0.93
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: SBZHUGLIJXRCDH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.48, ALogP 1.03, HBA 8, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCC2(c3ccccc3)CCCC2)c(OC)c1
InChIKey: BGXYUPHKSZPIAV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.46, ALogP 3.27, HBA 4, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: WAWYGFAPQWMFQR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.4, ALogP 2.82, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1
InChIKey: JZYURMMKDDOOLM-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.58, ALogP 2.96, HBA 5, HBD 3, PSA 124.68, QED 0.6
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(OC(C)=O)[C@]3(C)C2CC[C@@]2(C)C(c4ccoc4)C(=O)C4O[C@]432)C1(C)C
InChIKey: AKPJXLBXDLSOFY-KHXCNJAISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 570.68, ALogP 4.76, HBA 9, HBD 0, PSA 121.64, QED 0.29
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)n1
InChIKey: AOJCWPCKBZJKSV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.06, ALogP 3.53, HBA 7, HBD 0, PSA 83.47, QED 0.42
Compound (SMILES): CCCN(CCC)CCNC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIKey: HFYNMTSTUQIVOE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.64, ALogP 4.31, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(OC)c5)sc4n3)CC2)cc1
InChIKey: YIVYBAXTFIKHBK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.6, ALogP 3.18, HBA 9, HBD 0, PSA 89.27, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)Oc2ccccc2)CC3)cc1
InChIKey: GLNOQSMBROGQFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.51, ALogP 4.6, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1
InChIKey: PPCSBNDOXRSMEJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.48, ALogP 3.38, HBA 6, HBD 2, PSA 92.15, QED 0.48
Compound (SMILES): CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1
InChIKey: AQFFXPQJLZFABJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.29, ALogP 3.43, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): CC(Oc1ccccc1F)C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: ZIPITUTUMRJZCA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.41, ALogP 4.14, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=O)N2CCN(C(=O)c3nsc4ccccc34)CC2)cc1
InChIKey: LXDRNHDKZLQXRM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.5, ALogP 3.68, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1OC
InChIKey: MUOITKHXCGBFTG-DHZHZOJOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.55, ALogP 3.96, HBA 6, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: QOWMDZAHZAIMOC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.76, ALogP 5.04, HBA 5, HBD 1, PSA 73.59, QED 0.64
Compound (SMILES): CCOc1cccc2sc(N(Cc3cccnc3)C(C)=O)nc12
InChIKey: XZJYUGBQWPMQSH-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.41, ALogP 3.64, HBA 5, HBD 0, PSA 55.32, QED 0.72
Compound (SMILES): C=CCNC1=N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1CC
InChIKey: MJEWWLHTFWBGHQ-INIZCTEOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.4, ALogP 3.66, HBA 5, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: GCELKACSRVRCCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 565.49, ALogP 5.74, HBA 8, HBD 1, PSA 98.5, QED 0.27
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCC4)c1
InChIKey: YFWFYQRLYHXIAL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.86, ALogP 4.81, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): Cc1oc2ccc(O)c(CN(C)Cc3ccccc3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: CIATVCCPFKNCHK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.48, ALogP 6.35, HBA 4, HBD 2, PSA 65.71, QED 0.35
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4cccc(F)c4)c3=O)cc2)cc1OC
InChIKey: QANDWVYGCIWVPF-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 567.62, ALogP 4.39, HBA 7, HBD 1, PSA 91.56, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4nccs4)C3)C2)cc1
InChIKey: VPSAEROZZCBUET-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.51, ALogP 3.28, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): Cc1cccc(N(C)C(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIKey: DKMVIJGXDMNYNC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.61, ALogP 3.75, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(F)c1
InChIKey: CWNMVXGLQBFIPT-JXAWBTAJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.42, ALogP 3.46, HBA 5, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): Cl.NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2
InChIKey: XTXGFLWQUYLBOB-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 391.5, ALogP 3.66, HBA 4, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(Nc2ccccc2)ncn1
InChIKey: HNMRDCMDOUNBKN-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.4, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CCN(C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1)c1ccccc1C
InChIKey: SFDJHIRJQUNNDU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.47, ALogP 5.29, HBA 4, HBD 0, PSA 50.52, QED 0.46
Compound (SMILES): O=C1c2ccccc2-c2onc3c(NCCO)cc(NC4CCCCC4)c1c23
InChIKey: PVXJZRKYFQOWSY-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 377.44, ALogP 4.19, HBA 6, HBD 3, PSA 87.39, QED 0.48
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cc2ccc3cccnc3c2[nH]1
InChIKey: NWQAMPNKNAFJEY-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 335.79, ALogP 4.3, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Br)c1
InChIKey: LOTSHBWGSOVVBK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.29, ALogP 4.57, HBA 3, HBD 2, PSA 57.78, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc(Br)o1
InChIKey: IUVYTNJABKACON-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 427.3, ALogP 4.74, HBA 5, HBD 1, PSA 71.26, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC)c1=O
InChIKey: YYZXSMPVVZPBSC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.47, ALogP 4.08, HBA 4, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3ccccc3)cc2)cc1
InChIKey: DPDAEPUFTHWJOP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.54, ALogP 5.92, HBA 5, HBD 1, PSA 81.7, QED 0.32
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: YUUJFZVJTACOIK-LJQANCHMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.48, ALogP 3.78, HBA 8, HBD 1, PSA 91.16, QED 0.5
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N(C)C)nc21
InChIKey: BADMDOAYLONEBL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.43, ALogP 1.68, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1
InChIKey: RMJUULGUYGQXNR-UXBLZVDNSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 252.25, ALogP 1.5, HBA 5, HBD 0, PSA 101.07, QED 0.46
Compound (SMILES): CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1C
InChIKey: YAMUWXXADIQRND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.87, ALogP 2.52, HBA 9, HBD 2, PSA 127.83, QED 0.58
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)c2)c1
InChIKey: LPPAGYRLJHHHQO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.52, ALogP 3.75, HBA 8, HBD 1, PSA 99, QED 0.42
Compound (SMILES): Cc1ccc([S+]([O-])Cc2nc(-c3ccc(C(=O)NC(C)c4ccccc4)cc3)oc2C)cc1
InChIKey: PCMDFAFZGQQMIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.58, ALogP 5.76, HBA 4, HBD 1, PSA 78.19, QED 0.36
Compound (SMILES): COC(=O)c1c(-c2ccc(Cl)cc2)noc1N1CCN(c2ccccc2OC)CC1
InChIKey: BKDNWSXKSNYMIB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.89, ALogP 4.12, HBA 7, HBD 0, PSA 68.04, QED 0.57
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc(OC)c1
InChIKey: CXYDFTKAGIMKKB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 499.52, ALogP 2.02, HBA 10, HBD 1, PSA 119.25, QED 0.48
Compound (SMILES): Cn1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc2c(=O)n3ccccc3nc21
InChIKey: ZTAJMKZYAUOZNO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.33, ALogP 3.46, HBA 5, HBD 1, PSA 68.4, QED 0.57
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: YMZGZLNKZSHIQT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 503.4, ALogP 4.84, HBA 5, HBD 3, PSA 127.36, QED 0.27
Compound (SMILES): C[C@@]1([C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)C[C@H]1CCO
InChIKey: JWVBPTAJRFOORT-IEZKXTBUSA-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 405.48, ALogP 4.66, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1ccccc1Cl)CC(C)O2
InChIKey: NVKJYSQPFZVWSI-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 386.88, ALogP 3.86, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1ccc(Br)cc1C1C2C=CCC(C)C2C(=O)N1Cc1ccccc1
InChIKey: XIZWFWLMRNKXER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.35, ALogP 5.37, HBA 2, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIKey: YMLRNFFNEOHKFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.37, ALogP 3.86, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-n3c(C)cc4c3CCC(C)C4)cc2)c1
InChIKey: QZHPTKYIQBXVON-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.51, ALogP 4.85, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21
InChIKey: DAFZNKDZHABMQJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.28, ALogP 3.12, HBA 3, HBD 1, PSA 54.37, QED 0.91
Compound (SMILES): COc1ccccc1CNC(=O)C(CC(C)C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: XJYOFQGFNXSRCI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.54, ALogP 2.15, HBA 7, HBD 2, PSA 119.64, QED 0.5
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: ULCSMRRYGCVUOV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.87, ALogP 3.95, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c1
InChIKey: YRDCBIMXXJHQCP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.56, ALogP 3.85, HBA 4, HBD 3, PSA 104.37, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1
InChIKey: CFXPXCBDDFKIEU-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.38, ALogP 2.58, HBA 5, HBD 1, PSA 64.84, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(OC(F)(F)F)cc1
InChIKey: HOOSRUQVLSVSNL-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 485.44, ALogP 2.92, HBA 7, HBD 1, PSA 110.85, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N=C(C)c2cc(C)ccc2S3)cc1OC
InChIKey: ZFOHJSXMQVZWAA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.57, ALogP 5.59, HBA 5, HBD 1, PSA 59.92, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1
InChIKey: IUDZSXZZLFRVTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.98, ALogP 5.33, HBA 4, HBD 1, PSA 69.72, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChIKey: KFVSLSTULZVNPG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): N#CCCCS(=O)(=O)c1nnnn1-c1ccc(F)cc1Br
InChIKey: HSJGGLDISHKFPC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.2, ALogP 1.64, HBA 7, HBD 0, PSA 101.53, QED 0.74
Compound (SMILES): CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3
InChIKey: CNIQBOIAFPJSOT-KRWDZBQOSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 8931 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.52, ALogP 3.69, HBA 6, HBD 1, PSA 106.28, QED 0.63
Compound (SMILES): CCCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nnc1-c1ccc(Cl)cc1
InChIKey: PMIDUROGBNIKGE-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 471.97, ALogP 5.37, HBA 9, HBD 0, PSA 88.09, QED 0.3
Compound (SMILES): Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: UTUYQGGHTUQHQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.33, ALogP 3.55, HBA 5, HBD 3, PSA 113.76, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(F)ccc3C)[nH]c2=O)cc1Cl
InChIKey: DJKZZLMRQSBHQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 497.96, ALogP 3.44, HBA 7, HBD 2, PSA 118.22, QED 0.38
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCCC(C(=O)Nc5ccccc5F)C4)sc3n2)cc1
InChIKey: GDBYDLFQWGGXHI-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 451.53, ALogP 4.46, HBA 7, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: OKSYRWWRFBNSOP-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 478.62, ALogP 5.74, HBA 5, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccco2)nn1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: FHDFNFMKKUQIHH-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 464.48, ALogP 3.87, HBA 10, HBD 1, PSA 109.87, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc3cccc(C)n3c2Nc2ccc(F)cc2)o1
InChIKey: ONLUNWCPYPLTSD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Pyruvate Kinase M1 Isoform: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1540, 2576, 2535, 2095, 1751, 2536, 2533, 2562, 2534, 1631 ]
Measurement: Potency = 20575 nM (pChEMBL 4.690000057220459)
Descriptors: MW 321.36, ALogP 5.09, HBA 4, HBD 1, PSA 42.47, QED 0.57
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1
InChIKey: DVAPSHFPCXRNAI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.63, ALogP 4.56, HBA 7, HBD 1, PSA 68.62, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3cccc(Cl)c3)n2)c1
InChIKey: IVUXZWYNNMABAD-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 300.7, ALogP 3.76, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): CCN1CCCC1Cn1c(-c2ccccc2)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: IZFQMBYVOBQEAY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.57, ALogP 4.9, HBA 6, HBD 1, PSA 58.87, QED 0.46
Compound (SMILES): CNC(=O)c1c(NC(=O)Cc2coc3ccc(C)cc23)sc2c1CCCC2
InChIKey: YGHHWPRBXYYNAB-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 382.49, ALogP 4.22, HBA 4, HBD 2, PSA 71.34, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1nc(Nc2ccc(F)cc2)c2ccccc2n1
InChIKey: UPPQZEIIOKYCSS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.35, ALogP 4.78, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: YQRLNIQDCPTVRB-PERWYLSZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 787.96, ALogP -0.06, HBA 10, HBD 10, PSA 278.38, QED 0.07
Compound (SMILES): O=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIKey: QGGDSLUDQPFKKR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.48, ALogP 5.41, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCN3CCCCC3)c2n1
InChIKey: SRAYKTHLHFKNPF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.53, ALogP 3.12, HBA 7, HBD 0, PSA 59.31, QED 0.65
Compound (SMILES): CCCCn1cc2c(c1-c1ccc(Cl)cc1)c(=O)n(C)c(=O)n2C
InChIKey: LSIZHIMFIMTGOF-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 345.83, ALogP 3.16, HBA 5, HBD 0, PSA 48.93, QED 0.73
Compound (SMILES): Clc1cccc(C2=Nc3cc(Br)ccc3NC(c3cccs3)=N2)c1
InChIKey: ILDHKEVZMXSCML-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.73, ALogP 6.11, HBA 4, HBD 1, PSA 36.75, QED 0.54
Compound (SMILES): COC(=O)C1OC(=O)C2OC23[C@]2(C)C(O)CC4C(C)(C)C(OC(C)=O)CC(OC(C)=O)[C@@]4(C)C2CC[C@@]13C
InChIKey: HJESSLHNQMBHEX-PFQXXEIDSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.62, ALogP 2.33, HBA 10, HBD 1, PSA 137.96, QED 0.32
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc(OCc3cccs3)cc12
InChIKey: ALFGDCNSEBJYSP-NSHDSACASA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.4, ALogP 3.7, HBA 3, HBD 2, PSA 51.04, QED 0.75
Compound (SMILES): COc1cccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)c1
InChIKey: HTORUOANNWLKMH-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 406.42, ALogP 0.61, HBA 7, HBD 2, PSA 122.24, QED 0.52