lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)cc1C
InChIKey: IXFUGWXLNKEHKO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 429.93, ALogP 4.28, HBA 5, HBD 1, PSA 89.02, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)nn1-c1ccccc1
InChIKey: YSZBLOZPNFNRKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.29, ALogP 3.15, HBA 8, HBD 1, PSA 114.83, QED 0.57
Compound (SMILES): CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2cc(C)ccc21
InChIKey: HJBYUXZWKCKZLP-CCEZHUSRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.43, ALogP 2.75, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1
InChIKey: BUTALMKTXQCALT-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 301.2, ALogP 4.07, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): CCCn1nc(C(=O)Nc2cccc(C(=O)OC)c2)c2ccccc2c1=O
InChIKey: NMFKRNONQDVHAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 2.85, HBA 6, HBD 1, PSA 90.29, QED 0.7
Compound (SMILES): CCn1c(S)nnc1CCCc1ccc(OC)c(C)c1
InChIKey: GVPSTMOLMZIYOH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.42, ALogP 3.08, HBA 5, HBD 1, PSA 39.94, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1
InChIKey: KMGBZJVYWMTNGB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.4, ALogP 2.63, HBA 8, HBD 0, PSA 77.44, QED 0.59
Compound (SMILES): O=C(c1c(Cl)nc2sccn12)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: GSBKDBNSTMMVOG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.29, ALogP 3.67, HBA 5, HBD 0, PSA 40.85, QED 0.68
Compound (SMILES): COc1ccc2nc(N3C(=O)C(c4c(O)[nH]c5ccccc45)=NC3=S)sc2c1
InChIKey: BQCLRUKYDJSGRQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 408.46, ALogP 3.61, HBA 6, HBD 2, PSA 90.81, QED 0.51
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)N(Cc1cccs1)C1CCCC1
InChIKey: CJGAHDGWPONGMN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 364.97, ALogP 6.07, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccco1
InChIKey: SBZDESZGQNVZOF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.23, ALogP 2.3, HBA 5, HBD 3, PSA 92.6, QED 0.55
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)cc1
InChIKey: OSDPNILRUDVVOR-LFIBNONCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.4, ALogP 1.61, HBA 6, HBD 3, PSA 120.5, QED 0.4
Compound (SMILES): COc1ccc(N=C(S)Nc2ccc(OCc3ccccc3)cc2)c(OC)c1
InChIKey: FZSLITOVSXECPA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.5, ALogP 5.31, HBA 4, HBD 2, PSA 52.08, QED 0.32
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1
InChIKey: HMTDZYGTHYGXHJ-ZXTIBJMCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.53, ALogP 4.82, HBA 5, HBD 1, PSA 73.81, QED 0.74
Compound (SMILES): CCCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: YUUHGOOEBBHKMI-BQYQJAHWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.56, ALogP 3.39, HBA 8, HBD 1, PSA 101.68, QED 0.47
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NC1=NCCS1
InChIKey: VPMWGEHWRUKTCZ-NTMALXAHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.55, ALogP 2.56, HBA 7, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2ncccc12
InChIKey: JCDTVGMPPNKKIW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 307.31, ALogP 4.13, HBA 6, HBD 1, PSA 76.3, QED 0.72
Compound (SMILES): N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1
InChIKey: DTCXFVNEUDHVEB-XMHGGMMESA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 427.47, ALogP 6.23, HBA 5, HBD 1, PSA 83.43, QED 0.34
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: YPXGBKCLVDUUCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.4, ALogP 3.63, HBA 5, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3F)oc2c1
InChIKey: HBRUOCZQTGICHR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1cccs1
InChIKey: OBQJVYAELQGLJJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.36, ALogP 2.87, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: OJZJBJXHNJXFCJ-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 396.5, ALogP 1.88, HBA 7, HBD 2, PSA 98.3, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: SZNQRLOVTBRQIM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.28, ALogP 3.14, HBA 6, HBD 0, PSA 66.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: BAVFJXSWCUMKDI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.5, ALogP 3.71, HBA 7, HBD 1, PSA 73.47, QED 0.48
Compound (SMILES): Cl.O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCc1ccco1
InChIKey: KHFYHRBYPFLBTD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.39, ALogP 2.12, HBA 6, HBD 1, PSA 76.19, QED 0.76
Compound (SMILES): CC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C
InChIKey: XUDCPGKZAWCMIA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.28, ALogP 3.16, HBA 4, HBD 0, PSA 60.17, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)cc1OC
InChIKey: GGTKSBGQTCSOOX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1509 (Primary screen.), 1523 (Confirmation screen in triplicates.)]
Measurement: EC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 357.41, ALogP 3.99, HBA 5, HBD 1, PSA 81.16, QED 0.77
Compound (SMILES): CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-VCPDCAFQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIKey: FNSMKAFZZJLDNY-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.56, ALogP 2.72, HBA 6, HBD 2, PSA 94.22, QED 0.62
Compound (SMILES): C/C=C(\C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O
InChIKey: LXWLOFYIORKNSA-GZTJUZNOSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 622.71, ALogP 3.15, HBA 12, HBD 2, PSA 171.96, QED 0.11
Compound (SMILES): Cc1c(NC(=O)c2c(N)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C
InChIKey: MENRJWVRGJKCQR-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 382.49, ALogP 3.26, HBA 6, HBD 2, PSA 82.05, QED 0.73
Compound (SMILES): CCCc1cc(C(N)=O)c(NC(=O)c2cc(C)on2)s1
InChIKey: XKZOKNSLLJTPEF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.35, ALogP 2.35, HBA 5, HBD 2, PSA 98.22, QED 0.88
Compound (SMILES): O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O
InChIKey: HCOLIVYGXAABOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.35, ALogP 2.29, HBA 4, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): Cc1ccc(C)n1-n1c(C)nc2sc(-c3ccccc3)cc2c1=O
InChIKey: NTBYDQWJYWLNKC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.43, ALogP 4.16, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC2
InChIKey: VSYWXZHKEIDEDF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.41, ALogP 0.74, HBA 5, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): Cc1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: IYWAWMLPAXYKLU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 28720 nM (pChEMBL 4.539999961853027)
Descriptors: MW 303.32, ALogP 2.41, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): OCCCCNc1cccc2ccccc12
InChIKey: ZHKPFNWNKYUXFV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.3, ALogP 3.02, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: BKFIBMYNIKHYPV-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.4, ALogP 3.68, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COc1cccc(-n2nc(C#N)c(Cl)cc2=O)c1
InChIKey: UFMCKVMKMODNOM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.67, ALogP 1.77, HBA 5, HBD 0, PSA 67.91, QED 0.83
Compound (SMILES): c1ccc2oc(-c3csc(NCC4CCCO4)n3)cc2c1
InChIKey: UVSBYNGALMGSBW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.38, ALogP 4.15, HBA 5, HBD 1, PSA 47.29, QED 0.79
Compound (SMILES): Cn1c(SCC(=O)c2cc3ccccc3o2)nnc1-c1ccccc1
InChIKey: BLNIIISLHWDRRU-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 349.42, ALogP 4.2, HBA 6, HBD 0, PSA 60.92, QED 0.4
Compound (SMILES): O=C(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: QAKZCVAYLPANQK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 3.84, HBA 6, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1S(=O)(=O)Cc1ccccc1Cl
InChIKey: GUOPMMJQELJQJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.84, ALogP 2.91, HBA 6, HBD 0, PSA 77.74, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccco2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: GXKQTSQNBJJWKH-POHAHGRESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.42, ALogP 1.67, HBA 6, HBD 0, PSA 67.59, QED 0.61
Compound (SMILES): Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)NCc2ccco2)o1
InChIKey: XUVBTWQQKNYIOG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.3, ALogP 3.37, HBA 5, HBD 1, PSA 73.2, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cn1
InChIKey: AXDIMKHPEMQOND-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 457.94, ALogP 3.74, HBA 5, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(N3CCc4ccccc4C3)ncc21
InChIKey: KVTHVFBNISWLNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.4, ALogP 3.55, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XQNXZPNPMFRPFI-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 446.88, ALogP 2.53, HBA 9, HBD 2, PSA 120.26, QED 0.57
Compound (SMILES): Cc1ccc(Cl)c(OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: WBBCNDWPAZTOEG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.77, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ccsc1/C=C/c1ccc2ccccc2n1
InChIKey: TZZRBHONFLVZSC-CMDGGOBGSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 24448 nM (pChEMBL 4.610000133514404)
Descriptors: MW 251.35, ALogP 4.78, HBA 2, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=O
InChIKey: MXDRIMMNVDLWSR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.37, ALogP 0.21, HBA 8, HBD 0, PSA 92.63, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSC(=S)N(CC)CC
InChIKey: GGWFPGAJYPEHPU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 445.57, ALogP 4.4, HBA 9, HBD 1, PSA 93.38, QED 0.4
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3C2(C)C)c1
InChIKey: CIHJCGSRUKDBSR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.33, ALogP 4.11, HBA 2, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(Cl)cc2)S1
InChIKey: IQHAXELCELAPMH-GHXNOFRVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 376.83, ALogP 2.61, HBA 6, HBD 2, PSA 110.57, QED 0.78
Compound (SMILES): CCCCc1ccc(-c2ccc(C)cc2O)nc1
InChIKey: NUSNSUWWFFIXST-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 241.33, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.87
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN3CCCC(C)C3)c2oc1=O
InChIKey: CSECEVUEOJVQDB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.83, ALogP 4, HBA 4, HBD 1, PSA 53.68, QED 0.84
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: OMKWMWOQZYHYKA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 4.61, HBA 6, HBD 0, PSA 81.23, QED 0.39
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cccs1
InChIKey: YFLGDBKFXXZCAR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 379.94, ALogP 4.52, HBA 4, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1
InChIKey: XXCHTHVYNFKJHW-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 331.44, ALogP 3.89, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): N#Cc1nc(-c2ccccc2)oc1N1CCCCC1
InChIKey: OELFWDJUJHELFS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 253.3, ALogP 3.2, HBA 4, HBD 0, PSA 53.06, QED 0.82
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3ccc(Br)s3)cc2)n1
InChIKey: CYGWXANUBOZIOG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.3, ALogP 4.35, HBA 6, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C(C(C)=O)C(=O)O)c(Br)c(O)c(O)c12
InChIKey: UOGZZDLPFGQPGB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 504.33, ALogP 4.35, HBA 7, HBD 3, PSA 126.06, QED 0.26
Compound (SMILES): CCOC(=O)CNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1
InChIKey: MAGMTQYKSCVBCL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.33, ALogP 1.82, HBA 7, HBD 2, PSA 115.58, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(OC)c3ccccc23)CC1
InChIKey: YESBTAXVSZLCGM-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 362.47, ALogP 4.18, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1
InChIKey: QURJSJMDOQGACP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.58, ALogP 4.34, HBA 9, HBD 1, PSA 89.19, QED 0.43
Compound (SMILES): Clc1ccc(N2N=C(c3cccs3)CC2c2ccco2)cc1
InChIKey: XYCOPXQUSIVJLY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.82, ALogP 5.35, HBA 4, HBD 0, PSA 28.74, QED 0.65
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2C1CCCC1
InChIKey: UXDXQXWYDLKKNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.45, ALogP 3.34, HBA 6, HBD 1, PSA 96.47, QED 0.74
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nsnc2c1
InChIKey: GSCBKQRAURNVKC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.42, ALogP 2.91, HBA 6, HBD 2, PSA 68.3, QED 0.71
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(S)=Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: INWTXPABRGYZFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 425.58, ALogP 1.06, HBA 5, HBD 3, PSA 122.09, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OC
InChIKey: FNUHXDMNDGXFFY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 31710 nM (pChEMBL 4.5)
Descriptors: MW 442.97, ALogP 5.52, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C#N)CO1
InChIKey: PUDAVCOWIIQGCB-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 302.36, ALogP 3.32, HBA 5, HBD 1, PSA 75.26, QED 0.92
Compound (SMILES): O=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1
InChIKey: NVOSYLGKHYETHC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.25, ALogP 2.28, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1
InChIKey: VFNINUYXEVKMLY-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 324.43, ALogP 2.92, HBA 4, HBD 0, PSA 29.24, QED 0.69
Compound (SMILES): CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc21
InChIKey: XHCYPJDZLUAMST-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 431.59, ALogP 6.37, HBA 5, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: LUKWDCGWWWXBMY-XFFZJAGNSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.71, ALogP 3.61, HBA 5, HBD 1, PSA 89.1, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C
InChIKey: WNQDLOGIJYCHQZ-WQRHYEAKSA-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 350.42, ALogP 3.36, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): CN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1
InChIKey: PJMVKAMOHBUHOU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 312.38, ALogP 4.1, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: KBERIYGEKPLRHZ-RXVVDRJESA-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 462.55, ALogP 3.79, HBA 5, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): COc1ccc(CCNc2nc(-c3sc(N)nc3C)cs2)cc1OC
InChIKey: GUMVJZGQTWCKFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.51, ALogP 3.83, HBA 8, HBD 2, PSA 82.29, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1
InChIKey: HZIRGSWUXCKODF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.51, ALogP 5.17, HBA 6, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2nn(C)c(C)c2Cl)cc1
InChIKey: NSTONUHPDDLKGD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.82, ALogP 3.23, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc4c3CCCC4)ccc21
InChIKey: SQZZCLFRMZFOJV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.42, ALogP 2.81, HBA 5, HBD 1, PSA 81.31, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCOCC1
InChIKey: DUDMDJGLKZRRBR-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.44, ALogP 2.64, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)s1
InChIKey: VTEPOGJTRWTCPH-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 326.86, ALogP 4.84, HBA 5, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)c1ccc(F)cc1
InChIKey: VARLAVNRBMFTAD-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1cc(C(=O)CSc2nncs2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: YWDYDNJEAANYAI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.46, ALogP 3.65, HBA 8, HBD 0, PSA 66.24, QED 0.5
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCc3ccccc3C2)o1
InChIKey: BHGCHTSXQYPASQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 3.78, HBA 5, HBD 0, PSA 62.29, QED 0.73
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C2CC2)cc1
InChIKey: OAQQNQSZRXPQQV-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 425.48, ALogP 3.41, HBA 6, HBD 0, PSA 74.3, QED 0.63
Compound (SMILES): O=C(NC(=S)NCCC1=CCCCC1)c1ccccc1Br
InChIKey: YHXYPMKUNJEBTR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 367.31, ALogP 3.94, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): COc1ccccc1CN(Cc1cc2cc3c(cc2nc1O)OCCO3)Cc1nnnn1Cc1ccco1
InChIKey: KLZHEWTWSDYYCR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.54, ALogP 3.55, HBA 11, HBD 1, PSA 120.79, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c(O)c1C
InChIKey: ZDPVPBDSQGTZJK-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 365.39, ALogP 3.06, HBA 5, HBD 3, PSA 96.47, QED 0.66
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(-c4ccccc4)ccc3c2N)cc1
InChIKey: UDCKDTLMTAUURO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.44, ALogP 4.79, HBA 5, HBD 1, PSA 65.21, QED 0.53