lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(SCCN2CCC(C(C)(C)C)CCC2=O)cc1
InChIKey: YSWCMXBRVDUNHN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.51, ALogP 4.76, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(=O)NC(C)C)C2)CC1
InChIKey: JZVUSZZSAZALHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.47, ALogP 2.73, HBA 4, HBD 1, PSA 78.68, QED 0.88
Compound (SMILES): CCOC(=O)OCC1C=C[C@H](c2cc(-c3ccccc3)ccc2O)C(c2ccc(C(C)=O)cc2)O1
InChIKey: FQNNNBZSWBYQFE-SVCIWQBCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.54, ALogP 6.21, HBA 6, HBD 1, PSA 82.06, QED 0.25
Compound (SMILES): CC(C)OCc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2ncccc12
InChIKey: XTJWYCYBUKKHAU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.51, ALogP 5.21, HBA 5, HBD 1, PSA 48.83, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2sc3ccccc3c(=O)c2I)c1
InChIKey: RXXYDXOPEGFIHC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.26, ALogP 4.55, HBA 4, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): Cc1ccc(N(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1C
InChIKey: NWGFPYBOXBGXBJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.5, ALogP 4, HBA 5, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCCCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1
InChIKey: NKAOZTBKSOPQNX-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 448.57, ALogP 3.22, HBA 5, HBD 1, PSA 78.41, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)CSc4ccc(C)cc4)ccc3o2)cc1
InChIKey: CSXLEBCOPQTVNE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.49, ALogP 5.54, HBA 5, HBD 1, PSA 64.36, QED 0.43
Compound (SMILES): COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIKey: XTULILXBGUXSMD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.95, ALogP 2.9, HBA 8, HBD 0, PSA 99.44, QED 0.55
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cnc4c(-c5ccccc5)c(C)nn4c3C)CC2)c1
InChIKey: SGHUGSUPDGYQEO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.56, ALogP 4.59, HBA 5, HBD 0, PSA 53.74, QED 0.47
Compound (SMILES): CC(C)CCN1CCc2nc(COc3ccccc3)c3c(c2C1)COC(C)C3
InChIKey: VRSOKMREWFZDNW-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 380.53, ALogP 4.53, HBA 4, HBD 0, PSA 34.59, QED 0.74
Compound (SMILES): COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)cc1
InChIKey: PDICRKHOLCUKBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.89, ALogP 4.09, HBA 6, HBD 1, PSA 109.16, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)c(OC)c1
InChIKey: ISGXHHMMIKFDRQ-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 402.9, ALogP 4.45, HBA 5, HBD 1, PSA 60.45, QED 0.63
Compound (SMILES): CSc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc1
InChIKey: DPCFZOSRJBYQPV-QINSGFPZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.55, ALogP 3.88, HBA 5, HBD 1, PSA 74.68, QED 0.58
Compound (SMILES): COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1
InChIKey: BMFOZSVMUKDKPN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 598.56, ALogP 2.93, HBA 13, HBD 0, PSA 163.1, QED 0.26
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: NVEBXARKNMJIHY-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.37, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1
InChIKey: POPLDEXIFABAHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.55, ALogP 4.33, HBA 6, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+]
InChIKey: IRGJMZGKFAPCCR-LTCKWSDVSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): N=C(C[C@@H](O)COc1ccccc1-c1ccccc1)N1CCCCC1
InChIKey: HSVZQQYIMKLNLN-GOSISDBHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.45, ALogP 3.95, HBA 3, HBD 2, PSA 56.55, QED 0.62
Compound (SMILES): Oc1ccc(Cl)cc1/C=N\c1cnc2ccccc2c1
InChIKey: APAGHSCPGGGDFZ-NVMNQCDNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.73, ALogP 4.34, HBA 3, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NC3CCCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: BVCLEOPRZDPOSV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.63, ALogP 5.36, HBA 5, HBD 1, PSA 76.46, QED 0.66
Compound (SMILES): CC1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl
InChIKey: RUYHIJHUVHIMIR-XXXZQDAZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.44, ALogP -0.35, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)c(C)cc1Cl
InChIKey: QRCNROURTSRBMJ-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 471.03, ALogP 5.6, HBA 5, HBD 1, PSA 75.19, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(C)=O)C3)C2)cc1
InChIKey: SACOWLSDVAZOKV-GOSISDBHSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.42, ALogP 2.56, HBA 3, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): CC1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1
InChIKey: GSSASKQPWKEGQR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.85, ALogP 4.1, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCCCCc1ccc(-c2cn(Cc3ccc(C(=O)c4ccccc4)cc3)nn2)cc1
InChIKey: GWIHQCKSEFZURR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.53, ALogP 5.96, HBA 4, HBD 0, PSA 47.78, QED 0.25
Compound (SMILES): COc1ccc(OCCn2c(C3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1
InChIKey: IWFQVSUEYLVPCV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 445.49, ALogP 4.78, HBA 5, HBD 0, PSA 56.59, QED 0.41
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1-c1ccccc1
InChIKey: HOWGPJLNOBCRFR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.31, ALogP 2.98, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): O=C(O)CCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1
InChIKey: RGAJHDLJUAEWDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.46, ALogP 4.12, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: JCYOTGCARHLRLS-OIFRRMEBSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 558.64, ALogP 4.6, HBA 4, HBD 2, PSA 92.34, QED 0.28
Compound (SMILES): COc1ccccc1CNC(=O)Cn1ncc2c(C)n(Cc3ccccc3Cl)c(C)c2c1=O
InChIKey: BLSMIMZCYHOPPX-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 464.95, ALogP 3.84, HBA 6, HBD 1, PSA 78.15, QED 0.45
Compound (SMILES): O=C1OC(=O)[C@@H]2[C@@H]1[C@@H]1CC[C@H]2O1
InChIKey: JAABVEXCGCXWRR-FSIIMWSLSA-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 168.15, ALogP -0.14, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@@H]1CC/C(C)=C\CC[C@@]1(C)O[C@H]21
InChIKey: KTEXNACQROZXEV-WTSFOFRHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: MQPHBYDSIHHOOX-NXEUXOIXSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 567.71, ALogP 5.74, HBA 8, HBD 1, PSA 120.09, QED 0.13
Compound (SMILES): Cc1ccc(/N=N\c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1
InChIKey: YYYARFHFWYKNLF-VXPUYCOJSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.47, ALogP 4.07, HBA 7, HBD 3, PSA 153.69, QED 0.41
Compound (SMILES): C=CC(C1=CC(=O)C(OC)=C(OC)C1=O)c1ccccc1
InChIKey: LJEJBLOFFDLRIH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 284.31, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N\Nc2ccc3ccccc3n2)c1O
InChIKey: RLGCDBYMJUKHRX-YVLHZVERSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 308.3, ALogP 3.29, HBA 6, HBD 2, PSA 100.65, QED 0.44
Compound (SMILES): CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: LDYMCRRFCMRFKB-KYZVSKTDSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Cc2csc(COc3cccc(C)c3)n2)cc1OC
InChIKey: JGQXOYAXUTYCET-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.48, ALogP 4.23, HBA 6, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): Cc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1
InChIKey: BGZWUBYGWKILSQ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 547.06, ALogP 4.21, HBA 6, HBD 2, PSA 102.2, QED 0.31
Compound (SMILES): CCCC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C
InChIKey: KAVBPSFKJJPEEJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.36, ALogP 3.47, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1F
InChIKey: AQYCUMVXNLJNMH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.58, ALogP 3.98, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CCC(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: XZHYFQUKEOJHPN-BUHFOSPRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.41, ALogP 5.25, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: RCTAZFSBFJHPEM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 596.56, ALogP 4.04, HBA 8, HBD 2, PSA 120.66, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2C(F)(F)F)cc1
InChIKey: RUDNIOFFLPQNQV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 389.37, ALogP 5.19, HBA 3, HBD 1, PSA 51.46, QED 0.63
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3ccc4nc(N5CCCCC5)cc(C)c4c3)CC2)c1
InChIKey: FCGBMZLQONWIAI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.69, ALogP 5.22, HBA 5, HBD 1, PSA 68.78, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)(Oc1ccc(O)cc1)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIKey: LOTSPVPQHAUHCE-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 754.7, ALogP 7.08, HBA 16, HBD 1, PSA 205.72, QED 0.08
Compound (SMILES): COCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2C1c1ccc(C(C)C)cc1
InChIKey: QKWWZJWINZOZJA-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 405.5, ALogP 4.41, HBA 4, HBD 2, PSA 78.45, QED 0.64
Compound (SMILES): CC1CCC(C(C)[C@H]2CCC3C4CC(=O)C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]32C)=NC1
InChIKey: QAGPPGDCPAPQLW-FQUZLJTOSA-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 413.65, ALogP 5.69, HBA 3, HBD 1, PSA 49.66, QED 0.63
Compound (SMILES): Cc1cc(C#Cc2c(-c3ccccc3)n(C)c3ccccc23)ccc1F
InChIKey: LVCDSXHUQHXVNZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.41, ALogP 5.69, HBA 1, HBD 0, PSA 4.93, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)c(=O)c2ccccc21)Nc1ccccc1F
InChIKey: JSIIGFSROJHJRQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 580.57, ALogP 3.65, HBA 8, HBD 2, PSA 120.66, QED 0.29
Compound (SMILES): Nc1c(-c2ccccc2)cnn1-c1cccc(Cl)c1
InChIKey: LCEMVLFMDXNHHN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.74, ALogP 3.77, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4OC)ncn3)c2c1
InChIKey: DFPIDMUXWOBPBG-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): COc1ccc(Cc2c(C)nn(-c3nc(C)c(C(=O)Nc4cccc(C(C)=O)c4)s3)c2C)cc1
InChIKey: HMGICKOMBNQUEI-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 474.59, ALogP 5.31, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): Cc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1
InChIKey: KYUFUPUIQKVPQI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  4830 nM (pChEMBL 5.315999984741211)
Descriptors: MW 488.61, ALogP 3.24, HBA 7, HBD 0, PSA 85.38, QED 0.42
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCCC2)c1ccccc1F
InChIKey: LVRZINSYVDHYGP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.92, ALogP 5.92, HBA 3, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): Cc1ccc(SCCN2CCC(C)CCC2=O)cc1
InChIKey: FKGRAOXAINTQBT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.43, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)CCC[C@@H]1C
InChIKey: VZTPJIRCIWXVRL-WNFHGEQPSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.61, ALogP 3.15, HBA 7, HBD 1, PSA 108, QED 0.52
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: VTHHPOGSEPNNAH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.43, ALogP 3.25, HBA 3, HBD 0, PSA 36.69, QED 0.86
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1
InChIKey: NYXAFYHVZMBYKD-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.58, ALogP 4.02, HBA 8, HBD 1, PSA 102.24, QED 0.49
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: ILCYVPYPZLVQGV-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.4, ALogP 2.97, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2C(O)=NC(c2ccc(C(=O)OC)cc2)N3)C1
InChIKey: LRKGEOWADUKAHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.47, ALogP 3.48, HBA 7, HBD 2, PSA 100.46, QED 0.74
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: OPANDORMLSDZSX-OAHLLOKOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.91, ALogP 4.54, HBA 8, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Oc1cc(-c2ccc3c(c2)OCO3)cc(=O)c2c(C)oc(C)c12
InChIKey: VQKIKFMIWJPESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.44, ALogP 5.33, HBA 6, HBD 0, PSA 74.97, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: XWFZVVQIKOWJQU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.79, ALogP 3.84, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccc(F)cc3)[nH]2)cc1OC
InChIKey: JSXARQVRRKRPGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 521.57, ALogP 5.4, HBA 7, HBD 2, PSA 94.7, QED 0.3
Compound (SMILES): Cc1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1
InChIKey: OFYWDJOLBWYIPK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Fc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccccc3)n2)cc1
InChIKey: NNNHLRBYASAXBB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.32, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1OCc1cc(=O)n2ccccc2n1
InChIKey: MMHPNGRELWTSCP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.45, ALogP 3.6, HBA 6, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCCC(C(=O)Nc5ccccc5OC)C4)sc3n2)cc1
InChIKey: FMHMHCGVBQTRQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 463.56, ALogP 4.33, HBA 8, HBD 1, PSA 80.99, QED 0.46
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Cl)n1)Nc1ccc(Br)cc1
InChIKey: YAFZUQFDIMGUOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.64, ALogP 3.39, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(COC(=O)c2ncc(Cl)c(Cl)c2Cl)NC(=O)NC1C
InChIKey: RUUMAIWNOWNIQF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.65, ALogP 2.72, HBA 6, HBD 2, PSA 106.62, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1
InChIKey: KGVMCUDOFWFFQK-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 376.85, ALogP 4.56, HBA 4, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): CCOCc1cc(CN2CCN(c3ccccc3OC)CC2)c(O)c2ncccc12
InChIKey: LLQHRKRHUJUPPY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.51, ALogP 3.81, HBA 6, HBD 1, PSA 58.06, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1
InChIKey: YMDFCZVPHCUWKM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.94, ALogP 4, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cnn(-c4ccc(C)c(C)c4)c3C3CCNCC3)CC2)c(C)c1
InChIKey: GWMOITZLEGNGLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.65, ALogP 4.54, HBA 5, HBD 1, PSA 53.4, QED 0.61
Compound (SMILES): CC1CCN(c2csc3ccc(F)cc3c2=O)CC1
InChIKey: JLWCGDUGEUDHQJ-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 277.36, ALogP 3.64, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIKey: VPPCEWSAKMBYIQ-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 435.45, ALogP 4.75, HBA 4, HBD 1, PSA 54.88, QED 0.33
Compound (SMILES): Nc1c(-c2nc(-c3cccs3)no2)nnn1-c1ccccc1Cl
InChIKey: PSCSNMNHAKNOFQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 344.79, ALogP 3.28, HBA 8, HBD 1, PSA 95.65, QED 0.61
Compound (SMILES): COc1cccc(CS(=O)(=O)c2nnnn2-c2ccccc2)c1
InChIKey: IQTSBEAUQMZKIQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.37, ALogP 1.64, HBA 7, HBD 0, PSA 86.97, QED 0.71
Compound (SMILES): COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)cc3n2)cc1
InChIKey: KGVCLEFRRVLJIM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.32, ALogP 6.25, HBA 6, HBD 1, PSA 82.18, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c(C)n1C
InChIKey: WDAIXRBDLRISGI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.66, ALogP 4.65, HBA 4, HBD 0, PSA 62.62, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)cc1Cl
InChIKey: JZRNXBIWLAENEI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.97, ALogP 3.82, HBA 5, HBD 0, PSA 83.99, QED 0.55