lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21
InChIKey: GOBAYTGBJGSKNZ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.51, ALogP 4.08, HBA 9, HBD 1, PSA 117.75, QED 0.22
Compound (SMILES): CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIKey: YFGUHYWOMGEAEG-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 357.46, ALogP 2.9, HBA 5, HBD 1, PSA 100.63, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1
InChIKey: XHSHENTWTOWZHA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.38, ALogP 2.9, HBA 5, HBD 0, PSA 61.19, QED 0.75
Compound (SMILES): COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIKey: RQGQWKAKNSUOKV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.38, ALogP 3.58, HBA 8, HBD 1, PSA 74.09, QED 0.35
Compound (SMILES): Cc1snc2sc(C(=O)c3ccc(Cl)cc3)c(N)c12
InChIKey: ABPJYRWRFBLLHY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.81, ALogP 4.13, HBA 5, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): Cc1ccccc1-c1nnc(SCCOc2ccc3c(C)cc(=O)oc3c2)o1
InChIKey: HZKULDDYXXOANH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.45, ALogP 4.63, HBA 7, HBD 0, PSA 78.36, QED 0.27
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cccnc1
InChIKey: FEKNFJRGXOAZKK-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 300.71, ALogP 3.04, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: HQWSTAGDRNWWEZ-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 359.36, ALogP 3.47, HBA 7, HBD 1, PSA 103.59, QED 0.55
Compound (SMILES): Nc1nc(N)nc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: AJYIIQHOGSLLEA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.3, ALogP 2.5, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): CC(C)(C)[Si](C)(C)c1c2c(nc3ccc(OCc4ccccc4)cc13)-c1cccc(=O)n1C2
InChIKey: LLNHMJUFGCJDAH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 454.65
Compound (SMILES): CCCc1cc2c(n1Cc1cccc(Cl)c1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: AZIVYHSVLOKQRW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.06, ALogP 6.05, HBA 4, HBD 0, PSA 51.54, QED 0.38
Compound (SMILES): O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1cccnc1
InChIKey: IUVFYRIBOQBQNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.74, ALogP 2.49, HBA 5, HBD 2, PSA 97.16, QED 0.48
Compound (SMILES): COc1ccc(Sc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)o2)cc1
InChIKey: BGHUONGYAOZKSV-QGOAFFKASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.44, ALogP 3.9, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): Cn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIKey: MKXVDDYLGJDQNY-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 414.82, ALogP 3.07, HBA 7, HBD 0, PSA 71.05, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cccc([N+](=O)[O-])c3C)ccc21
InChIKey: FEVWFTSUVUGEMS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.41, ALogP 5.28, HBA 4, HBD 1, PSA 77.17, QED 0.39
Compound (SMILES): Cl.c1ccc(CCn2nnnc2C(c2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: XBPNBVXLSNDYJG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.62, ALogP 3.61, HBA 9, HBD 0, PSA 68.54, QED 0.38
Compound (SMILES): N#Cc1c(NCCN)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2
InChIKey: PJYONHUMXQIGRJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.54, ALogP 3.49, HBA 6, HBD 3, PSA 90, QED 0.52
Compound (SMILES): Cc1ccc(SCC(=O)NCCC2=CCCCC2)cc1
InChIKey: WLGTZTHZVHNZDX-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 289.44, ALogP 4.09, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc(C(=O)NC(C)CCc2ccccc2)cc1
InChIKey: PIBOHJFCAFPWKW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.58, ALogP 5.19, HBA 2, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1cccnc1
InChIKey: GSNIOOJEJXLUAP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.62, ALogP 2.95, HBA 5, HBD 2, PSA 84.3, QED 0.48
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3Cc3ccc(OC)cc3)N3CCOCC3)cc2c1
InChIKey: GSSPIOYHYRCPDB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.54, ALogP 2.97, HBA 9, HBD 1, PSA 98.42, QED 0.45
Compound (SMILES): c1ccc(-c2ccc(-c3ccccn3)nn2)nc1
InChIKey: KMJAINJBPIBWCL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): CC(C)c1cc(Br)ccc1OCCCN1C(=O)NC(C)(C)C1=O
InChIKey: KKFDTRZPWMEXSX-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 383.29, ALogP 3.67, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C
InChIKey: KIQCZVXDRJVCBW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 427.51, ALogP 3.62, HBA 8, HBD 2, PSA 120.76, QED 0.44
Compound (SMILES): Cc1cc(C)cc(NC(=N)Nc2nc(C)cc(C)n2)c1
InChIKey: CDHZIABROIXFSK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 269.35, ALogP 3.17, HBA 3, HBD 3, PSA 73.69, QED 0.58
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)c1sccc1Cl
InChIKey: VLCRNWFGCCDJOF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.17, ALogP 3.81, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)c(C)s1
InChIKey: KBTLBGSIJNVSAF-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.36, ALogP 2.61, HBA 5, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): O=C(c1ccccc1F)N1CCN=C1SCc1cccnc1
InChIKey: OPLVWFYQCLRJMN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 315.37, ALogP 2.97, HBA 4, HBD 0, PSA 45.56, QED 0.87
Compound (SMILES): CCOC(=O)Nc1cc(=O)c2ccccc2o1
InChIKey: XRBINQDQGMLLRQ-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 233.22, ALogP 2.36, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(Cc2ccncc2)C1
InChIKey: UOERYGBEQSEUMT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.47, ALogP 4.84, HBA 3, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1cccc(C)c1
InChIKey: MMOXZBCLCQITDF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 191.27, ALogP 2.48, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)O)cc1Cl
InChIKey: XSHNMHNNUOPXLB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.16, ALogP 3.95, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)cc1OC
InChIKey: OWTRXLHEWOZHAT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 6737 nM (pChEMBL 5.170000076293945)
Descriptors: MW 422.87, ALogP 5.34, HBA 5, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1ccccc1)oc1ccccc12
InChIKey: NGCUPKQMNGTAQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 363.44, ALogP 5.33, HBA 4, HBD 1, PSA 51.47, QED 0.49
Compound (SMILES): N#CC1(C#N)C2=C(CCCC2)NC(c2ccccc2)C1(C#N)C#N
InChIKey: XJJRDPZLHDKFIL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 3.23, HBA 5, HBD 1, PSA 107.19, QED 0.86
Compound (SMILES): Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIKey: PWXIGFBSWXPZRS-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 442.58, ALogP 4.95, HBA 4, HBD 3, PSA 109.49, QED 0.61
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIKey: YUEPVDFRWTWWLV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 480.03, ALogP 2.44, HBA 6, HBD 0, PSA 78.75, QED 0.67
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CN3CCN(c4ccccn4)CC3)ccc21
InChIKey: KTKBCWPHLMXMOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  256.82 nM (pChEMBL 6.590000152587891)
Descriptors: MW 364.45, ALogP 2, HBA 5, HBD 0, PSA 56.75, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1
InChIKey: WHJXQAIPAUFHTH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.51, ALogP 4.76, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1ccc(CNCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: BGVKRGSSHQCQDF-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 402.32, ALogP 5.03, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): CCC(C)c1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: MKYIUZUTYXHLJB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.46, ALogP 5.47, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): C#CCCCCCCCCCCCc1ccco1
InChIKey: ONYOTXAYIZRIPJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.39, ALogP 5.36, HBA 1, HBD 0, PSA 13.14, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C2CCCCC2)cc1
InChIKey: ZIWXRVZERHLTBG-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.61, ALogP 3.81, HBA 4, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: NHYVUVPQXQKFDX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.05, ALogP 4.86, HBA 5, HBD 0, PSA 52.82, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1
InChIKey: KLVIWFOZQCTLQL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.57, ALogP 3.58, HBA 9, HBD 1, PSA 119.29, QED 0.41
Compound (SMILES): CC(C)NC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HUBWLMHBJZQIJK-SXWKCWPCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.49, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(O)nc2c1
InChIKey: FRLDXENFROMZGP-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 456.55, ALogP 4.2, HBA 8, HBD 1, PSA 89.19, QED 0.48
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)cc1
InChIKey: IUTTWHZWJKXQAU-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 457.49, ALogP 4.79, HBA 8, HBD 1, PSA 102.65, QED 0.33
Compound (SMILES): COc1ccc(OC)c(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1
InChIKey: XBMCMLVGAYZFJU-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 315.33, ALogP 1.05, HBA 7, HBD 0, PSA 67.39, QED 0.72
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)NC(C)C
InChIKey: IJZOWYWDQOZLMN-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.36, ALogP 2.88, HBA 4, HBD 3, PSA 92.45, QED 0.74
Compound (SMILES): Cc1cc(C)nc(N2N=C(C(C)(C)C)CC2=O)n1
InChIKey: JBZKCAYYLBCCCC-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 246.31, ALogP 2.23, HBA 4, HBD 0, PSA 58.45, QED 0.76
Compound (SMILES): COCCNC(=O)COc1ccc(Oc2ccccc2)cc1
InChIKey: MWFIIXUAZJHOJI-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 301.34, ALogP 2.62, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)NC(=S)Nc1ccc(Br)cn1
InChIKey: YPBKSPUCLMUFIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.24, ALogP 2.74, HBA 4, HBD 2, PSA 63.25, QED 0.82
Compound (SMILES): COc1cccc(=O)c2c(C)n(CC(=O)c3ccccc3)c(C)c12
InChIKey: HGSATNLIHMOAMJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.38, ALogP 3.51, HBA 4, HBD 0, PSA 48.3, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c1
InChIKey: WXKVPZGOXLHPRO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.48, ALogP 4.71, HBA 5, HBD 1, PSA 70.19, QED 0.52
Compound (SMILES): COc1ccc(N2CCc3c(C)nc(SC)nc32)cc1
InChIKey: UDPOBCMCUAGOQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.39, ALogP 3.21, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)NC1CCCCC1
InChIKey: JJATXYLDXPQFQQ-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 391.42, ALogP 3.07, HBA 5, HBD 1, PSA 89.54, QED 0.69
Compound (SMILES): O=C(CCCSc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIKey: KLCKKANHVFOZBR-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 342.4, ALogP 3.56, HBA 6, HBD 0, PSA 60.67, QED 0.37
Compound (SMILES): Cc1coc2c1c(C)cc1oc(=O)c(Cc3ccccc3)c(C)c12
InChIKey: ORJCBKPUZUBSPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.37, ALogP 5.06, HBA 3, HBD 0, PSA 43.35, QED 0.49
Compound (SMILES): Cc1ccc(OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c([N+](=O)[O-])n1
InChIKey: GJMTYCZWGYYWEG-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 18890 nM (pChEMBL 4.71999979019165)
Descriptors: MW 349.3, ALogP -0.46, HBA 10, HBD 1, PSA 152.35, QED 0.43
Compound (SMILES): COc1ccc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc1C(=O)O
InChIKey: IYTZCDMAYJQRLZ-DHDCSXOGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.37, ALogP 3.56, HBA 4, HBD 2, PSA 99.42, QED 0.63
Compound (SMILES): COc1ccc(-c2noc(CCCc3ccccc3)n2)cc1OC
InChIKey: UKNXBVBWXCQOKD-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 324.38, ALogP 3.93, HBA 5, HBD 0, PSA 57.38, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-CQSZACIVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): CCCCN(CCCC)CCNC(=O)CSCc1ccc(C)cc1.O=C(O)C(=O)O
InChIKey: ZMGRLGDSWUQDAO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.57, ALogP 4.25, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): Cc1nc2ccc(Cl)cn2c1C(=O)NN
InChIKey: KZAQVIPPAGRIPY-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 224.65, ALogP 0.9, HBA 4, HBD 2, PSA 72.42, QED 0.43
Compound (SMILES): CCn1cnc2cc(NCc3nc4ccccc4n3Cc3ccccc3)ccc21
InChIKey: GUXLBBVVAYGJQD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.48, ALogP 5.07, HBA 5, HBD 1, PSA 47.67, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIKey: LMFFCCHCZLAUME-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.57, ALogP 2.93, HBA 6, HBD 0, PSA 96.46, QED 0.61
Compound (SMILES): O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(Cl)cn1
InChIKey: DUTZPGHYDUHKMF-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 352.8, ALogP 2.94, HBA 6, HBD 1, PSA 85.36, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(SCc2ccco2)cc1N1CCOCC1
InChIKey: BPLAMKJMGIAXNJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.37, ALogP 3.32, HBA 6, HBD 0, PSA 68.75, QED 0.48
Compound (SMILES): COC(=O)CCC(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: HMHGUCBJHVYNMG-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.22, ALogP 2.25, HBA 5, HBD 2, PSA 93.73, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1)CC(=O)c1ccccc1O
InChIKey: KBYOCHQZOLKAIX-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.25, HBA 3, HBD 1, PSA 54.37, QED 0.51
Compound (SMILES): CCn1c(=O)c(C(=O)NCCCc2ccccc2)c(O)c2ccccc21
InChIKey: JEEWVPIJQVXAQA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 350.42, ALogP 3.09, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1
InChIKey: DEZWWRONXSHRMP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.47, ALogP 4.13, HBA 4, HBD 1, PSA 65.79, QED 0.71
Compound (SMILES): N#Cc1c2c(c(N3CCN(CCO)CC3)n3c1nc1ccccc13)CCCC2
InChIKey: BDNWDDQMLGFDFL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.48, ALogP 2.35, HBA 6, HBD 1, PSA 67.8, QED 0.76
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc(OC)cc3)cc2nn1CCOC
InChIKey: QVFBFJBVJQMDOB-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.45, ALogP 3.02, HBA 6, HBD 1, PSA 74.61, QED 0.61
Compound (SMILES): CC1(C)COC(c2cccn2Cc2ccccc2Cl)=N1
InChIKey: YIBWLELGOOZDKF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.78, ALogP 3.75, HBA 3, HBD 0, PSA 26.52, QED 0.84
Compound (SMILES): C[C@@]1(C(=O)O)NCCc2cc(O)c(O)cc21
InChIKey: XHGLVMDBZZZXDP-LLVKDONJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.23, ALogP 0.54, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): Cc1cccc2nc(CSc3nc4nncc-4c(O)n3-c3ccccc3Cl)cc(=O)n12
InChIKey: NYUUHYMHFBYXFM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.91, ALogP 3.73, HBA 9, HBD 1, PSA 98.2, QED 0.33
Compound (SMILES): O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1cccs1)CS2
InChIKey: GQQPMUYWTCMFEK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.51, ALogP 4.54, HBA 7, HBD 0, PSA 47.25, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)Nc1cc(NC(=O)Nc2ccccc2OC)c(C)nc1C
InChIKey: VTJGMANDVDAQHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.48, ALogP 5, HBA 5, HBD 4, PSA 113.61, QED 0.43
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(c2ccccc2F)CC1
InChIKey: LXLLBCDJEITFLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.43, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: VVTAGOBCXSBFQI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 457.62, ALogP 4.35, HBA 5, HBD 0, PSA 70.58, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC3C)o2)cc1
InChIKey: FURNCHFZPJIXKQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.62, ALogP 3.84, HBA 7, HBD 0, PSA 96.61, QED 0.45
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)C3CCCO3)s2)cc1
InChIKey: KLVCUNSUJCJNFR-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 305.36, ALogP 2.33, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): COc1cc(C2c3sc(O)nc3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O
InChIKey: UBCBUPVTRIWICX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 519.4, ALogP 4.12, HBA 8, HBD 2, PSA 99.96, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)CC(Sc2ccc(C)cc2)C(=O)O)cc1
InChIKey: OUFNCLQTZLIOIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.43, ALogP 4.21, HBA 4, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CCCCCCOc1ccc(C(=O)n2cnc(N)n2)cc1
InChIKey: XVSYHKZTGULKDH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.35, ALogP 2.51, HBA 6, HBD 1, PSA 83.03, QED 0.79
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(C)(C)C)on2)c(C)o1
InChIKey: VESOOXHASVSCAS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.31, ALogP 3.43, HBA 4, HBD 1, PSA 68.27, QED 0.9
Compound (SMILES): COc1ncccc1-c1nnn(-c2ccccc2)n1
InChIKey: SGXXNVKAZRUNAW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 253.27, ALogP 1.73, HBA 6, HBD 0, PSA 65.72, QED 0.71
Compound (SMILES): Cl.Nc1ccc(Br)c2cccnc12
InChIKey: PXRMUKRCAFQNLK-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 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): O=S(=O)(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(F)(F)F
InChIKey: NPCLBDQCHOBEPM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.48, ALogP 3.33, HBA 4, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1-c1ccc(F)cc1
InChIKey: XCYBYLZGQIBDSD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.46, ALogP 4.87, HBA 7, HBD 0, PSA 73.81, QED 0.29