lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1C(=O)OCCN1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: NZQYMLTYZIQPPW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.38, ALogP 3.46, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Nc3ccccc3)nc21
InChIKey: NWJDCVCIILQHFV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.38, ALogP 3.79, HBA 7, HBD 1, PSA 96.49, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C)c(NC(=O)c4nsc5ccccc45)c3)CC2)cc1
InChIKey: XXYZASYJPPMDGE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.6, ALogP 4.83, HBA 6, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): Clc1ccc(-c2cn3cc(Cc4ccccc4)sc3n2)cc1
InChIKey: AJFHXESNNQNNHH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.84, ALogP 5.31, HBA 3, HBD 0, PSA 17.3, QED 0.5
Compound (SMILES): Cc1ccc(-c2cn(-c3ccccc3F)c(S)n2)cc1
InChIKey: MVTATEZHUZEZCK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.36, ALogP 4.28, HBA 3, HBD 1, PSA 17.82, QED 0.7
Compound (SMILES): CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: WOTLZHIBNVZFQZ-XBWRJFFQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.55, ALogP 2.86, HBA 4, HBD 5, PSA 143.63, QED 0.33
Compound (SMILES): CCc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1.O=C(O)C(=O)O
InChIKey: KEMPQMQEZIJDGG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92452 nM (pChEMBL 4.033999919891357)
Descriptors: MW 298.39, ALogP 2.8, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(Nc4cccc(C(F)(F)F)c4)ccc3c2)CC1
InChIKey: XCDLUDYYESMCMW-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 449.5, ALogP 5.42, HBA 4, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): O=C1CS(=O)(=O)C2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1cccc(C(F)(F)F)c1
InChIKey: KQMSEHJTSVTVTP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.46, ALogP 4.01, HBA 4, HBD 0, PSA 74.76, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CCN(c2cccc(-c4ccccc4)c2)CC3)cc1
InChIKey: FLSQVXBOKMKMLU-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.59, ALogP 5.89, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CCCNC(=O)c1cnn2c(C)c(Cc3c(C)cc(C)cc3C)c(C)nc12
InChIKey: QIUYFSDXKFQBQL-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 364.49, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: XWQFNVMBBFVEFC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.59, ALogP 4.65, HBA 5, HBD 0, PSA 49.33, QED 0.6
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCCN2C(=O)COc3ccc(C)cc32)c1
InChIKey: JLEGAIGMSIYQDU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.42, ALogP 3.34, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1F
InChIKey: FQKKVDUMPXKQCC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.49, ALogP 2.93, HBA 7, HBD 1, PSA 93.65, QED 0.62
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: FEYKPOYANGUKPH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.3, ALogP 3.21, HBA 4, HBD 1, PSA 61.6, QED 0.77
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: OJLHECNMROSJNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.5, ALogP 4.3, HBA 5, HBD 2, PSA 97.97, QED 0.53
Compound (SMILES): COC(=O)COc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC
InChIKey: CCTOQVUJGSIHFJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.46, ALogP 2.99, HBA 8, HBD 1, PSA 100.16, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: BNKYIZINMJHOGB-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 442.3, ALogP 5.59, HBA 4, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21)Nc1ccc(Br)cc1F
InChIKey: QTOPAEBTKRRIJU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 645.44, ALogP 4.35, HBA 8, HBD 2, PSA 120.66, QED 0.27
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: TYZHNEOHPTWTBO-HXUWFJFHSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.49, ALogP 3.94, HBA 7, HBD 0, PSA 79.13, QED 0.44
Compound (SMILES): CCOc1ccc(N(Cc2ccccc2)C(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1
InChIKey: ZMNIATBZPHXKRZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.93, ALogP 3.78, HBA 6, HBD 0, PSA 89.46, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)cc1
InChIKey: DIQKHYUNXWUZJN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.42, ALogP 2.03, HBA 8, HBD 0, PSA 82.37, QED 0.69
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21
InChIKey: ZRXWHIQLFVWXQH-MWOXUXMJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 573.79, ALogP 7.41, HBA 6, HBD 0, PSA 53.85, QED 0.15
Compound (SMILES): COc1cccc(-c2cncnc2NCc2cccnc2)c1
InChIKey: NOMCWFDIYYYENY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1
InChIKey: SRDYJLLFOUJHOY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.29, ALogP 2.59, HBA 6, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2F)cc1
InChIKey: TWZDZQVUWLAMMZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.54, ALogP 4.99, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1
InChIKey: LSUXTPHTNWLXGA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 4.7, HBA 4, HBD 2, PSA 59.59, QED 0.68
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3OC)nc3ccccc23)c(OC)c1
InChIKey: YUCCRRLXXPGFFA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)C3C(O)C12.Cl
InChIKey: UBDNTYUBJLXUNN-AMACVPETSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: IDYYTKSYFIIBPF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.38, ALogP 3.56, HBA 7, HBD 0, PSA 93.69, QED 0.53
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cc4ccccc4o3)c12
InChIKey: DZXJKBGGMPENFM-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 57020 nM (pChEMBL 4.239999771118164)
Descriptors: MW 366.43, ALogP 3.78, HBA 9, HBD 0, PSA 82.52, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1C
InChIKey: WXZVDTMPVJNKMT-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 403.53, ALogP 4.56, HBA 4, HBD 2, PSA 60.5, QED 0.67
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N(C)C)nc32)c1
InChIKey: QPZOSQKYQJIFLV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.89, ALogP 3.63, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: IIVBFTNIGYRNQY-YQLZSBIMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.49, ALogP 4.19, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: ZJTBXQDRUQIMTO-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.86, ALogP 4.64, HBA 7, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCc1ccccc1
InChIKey: MFQKMODAISGLGW-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 408.86, ALogP 2.15, HBA 5, HBD 2, PSA 101.57, QED 0.76
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCCCOC)C3)sc2c1
InChIKey: FYFUIPGKEDPNTB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.51, ALogP 3.06, HBA 6, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccoc2)nc2ccccc12
InChIKey: IWTJAHWANHHRNN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.34, ALogP 4.12, HBA 5, HBD 0, PSA 55.3, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)c(OC)c1
InChIKey: OKBPZHLYQPJJKP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.53, ALogP 4.81, HBA 6, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)cc1
InChIKey: SJWIFAAVKIARKU-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.36, ALogP 2.93, HBA 7, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)cc1
InChIKey: FOIDFXYKADPQMD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.42, ALogP 3.2, HBA 4, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): CC(=O)c1cccc(-c2csc3ncnc(Sc4nnnn4C)c23)c1
InChIKey: KNVBOZXKUXBZHJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.45, ALogP 3.24, HBA 9, HBD 0, PSA 86.45, QED 0.4
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: DOHDXLBQYWAAFJ-DEOSSOPVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.57, ALogP 4.26, HBA 5, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): c1cncc(-c2nccc(NCc3cccs3)n2)c1
InChIKey: YZYVKYWORLHIDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.35, ALogP 3.21, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: YTMJYZOCVNZPMB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.84, ALogP 3.56, HBA 6, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): O=C(Nc1ccon1)c1nc[nH]c1C(=O)NCc1ccccc1
InChIKey: CDNRIUUXFWMJER-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.3, ALogP 1.58, HBA 5, HBD 3, PSA 112.91, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: UMXZBKBOZKCFAK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.9, ALogP 5.36, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: NMTXFMNCOFPEEI-UHFFFAOYSA-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 404.43, ALogP 2.93, HBA 8, HBD 0, PSA 88.36, QED 0.49
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIKey: UWKYUXWFDGXGPA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.82, ALogP 5.04, HBA 3, HBD 2, PSA 67.01, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: VUUGHFZXXFTFQA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.88, ALogP 4.91, HBA 2, HBD 2, PSA 56.33, QED 0.51
Compound (SMILES): CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2(C)[C@H]2CC[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIKey: LXMSZDCAJNLERA-DKVYLERPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.58, ALogP 4.85, HBA 5, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccccc1Cl
InChIKey: CQIGEEFVTPOYRD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.81, ALogP 2.59, HBA 7, HBD 2, PSA 104.29, QED 0.71
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1cccnc1
InChIKey: VZJRTWDILWKHCU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-SUNYJGFJSA-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 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(S(C)(=O)=O)C3)C2)cc1
InChIKey: OTXWIRFTFJWJIH-KRWDZBQOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.47, ALogP 1.97, HBA 4, HBD 1, PSA 78.95, QED 0.89
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)[nH]1
InChIKey: ZWERUJUANXJTRV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 536.08, ALogP 4.6, HBA 7, HBD 2, PSA 118.22, QED 0.33
Compound (SMILES): Oc1ccc2nnc3c(Br)cnn3c2c1
InChIKey: OMRCOTBOGDNZOA-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 6628 nM (pChEMBL 5.179999828338623)
Descriptors: MW 265.07, ALogP 1.75, HBA 5, HBD 1, PSA 63.31, QED 0.67
Compound (SMILES): CN(C)c1ccc(-c2nc(NC3CCNCC3)c3ccccc3n2)cc1
InChIKey: APXUEUHXKWJFSM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.47, ALogP 3.53, HBA 5, HBD 2, PSA 53.08, QED 0.76
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCOCC3)nc21
InChIKey: HDMZOOIEXPWDLS-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.42, ALogP 1.21, HBA 9, HBD 0, PSA 106.16, QED 0.64
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: XIBHNQNSAQMDCU-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.49, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIKey: ASJLCBYMYBWXAW-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 2.71, HBA 5, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3c3nncn23)cc1C
InChIKey: PGHRVWFIJGTNSS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.34, ALogP 3.64, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=C1C[C@@H](O)[C@@H](O)[C@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@H]12
InChIKey: MXQUKIZRBBXJKC-VDWVSUNTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.39, ALogP 0.24, HBA 7, HBD 2, PSA 113.37, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3cncnc3n(-c3ccccc3)c2=O)cc1
InChIKey: WVGPEEAWWZDHKA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.35, ALogP 2.85, HBA 6, HBD 0, PSA 69.9, QED 0.58
Compound (SMILES): CCCCCCCC1=Cc2ccccc2C(CC(C)=O)N1C(=O)OC
InChIKey: PKCOTGJWQHCNTC-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 343.47, ALogP 5.49, HBA 3, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1.[Na+]
InChIKey: REACMANCWHKJSM-DEEQTVBNSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.56, ALogP -0.9, HBA 8, HBD 3, PSA 190.88, QED 0.22
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: XDMRVEIBFNTEJA-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.59, ALogP 4.56, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1
InChIKey: RDLYVRHDNURPSK-HNNXBMFYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.45, ALogP 2.12, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CN(C)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: LHWAWIUQRPKJTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.31, ALogP 2.76, HBA 4, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
InChIKey: HSHGZXNAXBPPDL-MUWHJKNJSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.28, ALogP -0.87, HBA 6, HBD 2, PSA 109.93, QED 0.51
Compound (SMILES): COCCNc1nc(-c2ccc(C(=O)N(C)C)cc2)nc2ccccc12
InChIKey: PPJJKWTYKPVSON-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 3.06, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): O=C(CSc1nc2c(oc3ccccc32)c(=O)[nH]1)Nc1cccc(Cl)c1
InChIKey: ZHFBRFPJUDWGHF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.83, ALogP 4.05, HBA 5, HBD 2, PSA 87.99, QED 0.41
Compound (SMILES): Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(O[C@H]3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O
InChIKey: FTZKEIWUUDUSNG-LEZIZJMNSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 508.39, ALogP -1.53, HBA 13, HBD 9, PSA 251.74, QED 0.14
Compound (SMILES): C[C@H](CCC(=O)NN)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIKey: BXSPCFWJSALCFW-TZPAVNRBSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.61, ALogP 4.41, HBA 3, HBD 3, PSA 75.35, QED 0.38
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: VIXIMZXBDPAAMR-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 391.5, ALogP 3.15, HBA 7, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): CN(C)Cc1ccccc1-c1cncnc1Nc1ccc(F)cc1
InChIKey: GJPQHIOTHTUVBW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.39, ALogP 4.09, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1C1CC1
InChIKey: BBELKJVIAIJMCW-UHFFFAOYSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.27, ALogP 2.47, HBA 5, HBD 0, PSA 60.67, QED 0.73
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: VEPWJRQOYNGWBP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.41, ALogP 3.35, HBA 7, HBD 0, PSA 93.69, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: JAEBCGPCIGHTRA-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 385.83, ALogP 3.82, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=c1c2ccccc2oc2cc(O)c(C3COCC(CO)C(O)C(O)C3O)c(O)c12
InChIKey: VWRKYBUZHOWXHY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.4, ALogP 0.16, HBA 9, HBD 6, PSA 160.82, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)oc2c1
InChIKey: QLVVHKVFWNEXHS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.3, ALogP 3.04, HBA 5, HBD 2, PSA 105.42, QED 0.56
Compound (SMILES): CC1(C)C(O)CC(O)[C@]2(C)C1CC(O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)CC3OC312
InChIKey: BKVDVQYVPMCYQR-HDDOHSHUSA-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 430.59, ALogP 3.87, HBA 5, HBD 3, PSA 86.36, QED 0.59
Compound (SMILES): CCn1c(C(=O)NCc2ccccc2C)cc2oc3ccccc3c21
InChIKey: KYBCTCFOTSTTDH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.4, ALogP 4.65, HBA 3, HBD 1, PSA 47.17, QED 0.59
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccccc1.[Br-]
InChIKey: CJAQCMBWGUOBIX-ZUQRMPMESA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 465.58, ALogP 5, HBA 2, HBD 0, PSA 8.29, QED 0.25
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: XLAFZKRRRXDDLQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 350.38, ALogP 2.57, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: SDQNXWMNBDQIGU-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.34, ALogP 2.11, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)N1CCN(c2ccccc2F)CC1
InChIKey: LFVBIHJWIPBRDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.01, ALogP 5.35, HBA 4, HBD 0, PSA 36.44, QED 0.48
Compound (SMILES): CN(C)c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: BMEAWMCLBHWLHI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.45, ALogP 4.37, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: OSKSYBWLLQCCGL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.44, ALogP 3.53, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: XLBYGHZFWSUZEI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.94, ALogP 3.03, HBA 8, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): COc1ccc(/C=C\C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-NTMALXAHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: UYOXGUDJSKVWBF-UHFFFAOYSA-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 418.57, ALogP 4.73, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3C2c2ccc(C(C)C)cc2)cc1
InChIKey: JMRPUDYJFCIUCJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.55, ALogP 6.13, HBA 4, HBD 1, PSA 75.29, QED 0.35