lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1
InChIKey: WPJVQVKEGZOOOJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 3.74, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: PWAJOQMAZBVOOC-DHZHZOJOSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  30013 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.31, ALogP 3.94, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: NJKXCECKMAPPHS-ZRDIBKRKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.46, ALogP 4.52, HBA 6, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
InChIKey: WRUVTYDQVPMYDZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.31, ALogP 3.29, HBA 3, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): C[C@@H](C(=O)NCc1ccccn1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: AHRCPCLEXQYEJS-PFCXFHTISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.57, ALogP 5.03, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2ccco2)n1Cc1nc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: GHVIGEAJYSABAS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.44, ALogP 4.56, HBA 8, HBD 0, PSA 88.86, QED 0.4
Compound (SMILES): CCCCCCCCCCCCC/C=C\[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-QOQDJSECSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)O/C(=C(/C#N)C(F)(F)F)S1
InChIKey: XYSDWCDTJKHDGV-GXDHUFHOSA-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 341.31, ALogP 3.98, HBA 5, HBD 0, PSA 59.32, QED 0.61
Compound (SMILES): CCCc1cc2c(n1CCc1ccc(Cl)cc1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: AHFOZRIQKCRHCR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.09, ALogP 6.24, HBA 4, HBD 0, PSA 51.54, QED 0.35
Compound (SMILES): CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIKey: YFGUHYWOMGEAEG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.46, ALogP 2.9, HBA 5, HBD 1, PSA 100.63, QED 0.89
Compound (SMILES): CCCc1cc2c(n1Cc1cccc(Cl)c1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: AZIVYHSVLOKQRW-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 505.06, ALogP 6.05, HBA 4, HBD 0, PSA 51.54, QED 0.38
Compound (SMILES): c1ccc(-c2ccc(-c3ccccn3)nn2)nc1
InChIKey: KMJAINJBPIBWCL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C
InChIKey: KIQCZVXDRJVCBW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.51, ALogP 3.62, HBA 8, HBD 2, PSA 120.76, QED 0.44
Compound (SMILES): COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(O)nc2c1
InChIKey: FRLDXENFROMZGP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 456.55, ALogP 4.2, HBA 8, HBD 1, PSA 89.19, QED 0.48
Compound (SMILES): C[C@@]1(C(=O)O)NCCc2cc(O)c(O)cc21
InChIKey: XHGLVMDBZZZXDP-LLVKDONJSA-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 223.23, ALogP 0.54, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)c1C
InChIKey: WFEVMZZEBGCRNJ-FYJGNVAPSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 498.61, ALogP 5.19, HBA 6, HBD 1, PSA 95.2, QED 0.4
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
InChIKey: DUQIHROMHCMNBQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.46, ALogP 3.31, HBA 7, HBD 0, PSA 75.36, QED 0.53
Compound (SMILES): CCCCCC1=C2CNC(CCC)(C(=O)OC)C=C2C(C)C1=O
InChIKey: LDNYSRWWEVOTRP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.45, ALogP 3.32, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)o1
InChIKey: VGIXFCSVXBCUBQ-AATRIKPKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 30225 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.29, ALogP 4.33, HBA 5, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): CC1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: ZIDKQCBQNLSWTG-RHDGPOJRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.37, ALogP 3.94, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nc(C)cs1
InChIKey: LLTKNAKTJMDJRK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4814 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.4, ALogP 3.43, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCCn4ccnc4)n(C)c3nc12
InChIKey: RBIMOCNCXCOONR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 1.51, HBA 7, HBD 1, PSA 86.22, QED 0.54
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIKey: SKNPOQJMMFXCCV-VMPITWQZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.39, ALogP 2.56, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): COC(=O)c1nn(-c2ccc(-c3ccccc3)cc2)cc1O
InChIKey: YAARSQMQXJKXBS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.31, ALogP 3.03, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C#N)c1C
InChIKey: PZLLFLOXLKGFJM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1356 nM (pChEMBL 5.869999885559082)
Descriptors: MW 455.54, ALogP 5.88, HBA 6, HBD 1, PSA 92.08, QED 0.38
Compound (SMILES): CCCCC[n+]1cccc2c3ccccc3ccc21.[I-]
InChIKey: IHHNCNPLCMXCMH-UHFFFAOYSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.36, ALogP 4.47, HBA 0, HBD 0, PSA 3.88, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3cc(C)c4ccccc4n3)ns2)cc1
InChIKey: VBSPQBZIJFOWHE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.54, ALogP 5.1, HBA 6, HBD 1, PSA 67.77, QED 0.47
Compound (SMILES): CN(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: IFCBGAQTKDYXAL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.78, ALogP 3.69, HBA 4, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1ccc2ncc(C(=O)NC3CCCC3)c(O)c2c1
InChIKey: RVJRFPSIGSTLJS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.54, ALogP 3.98, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): O=C1C=C(NCc2ccccc2)c2ccccc2C1=O
InChIKey: KXFKWUFYZQYBFH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.3, ALogP 2.58, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIKey: ZFIJJDPVZOSOIG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.43, ALogP 2.89, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(F)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: DSIFLCRZJBFRNA-YBEGLDIGSA-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 422.37, ALogP 3.11, HBA 6, HBD 1, PSA 98.08, QED 0.29
Compound (SMILES): CCC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: SOOZZAWHFOKELH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 56504 nM (pChEMBL 4.25)
Descriptors: MW 365.39, ALogP 3.77, HBA 5, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): Cc1nc(-n2nc3c(c2O)CCCC3)[nH]c(=O)c1Cc1ccccc1
InChIKey: YBWRECZKQSFDCZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 336.39, ALogP 2.44, HBA 5, HBD 2, PSA 83.8, QED 0.77
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1
InChIKey: PTJZCAZOEZCNSV-DHZHZOJOSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.23, ALogP 4.41, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)CCC2
InChIKey: CRAKJHCKYPKBKQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.35, ALogP 3.08, HBA 4, HBD 1, PSA 68.39, QED 0.68
Compound (SMILES): C/C(Cl)=C\Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KWMZBBBMSTVLLF-JLHYYAGUSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.87, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.7
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: NHGNZCPUANLRFK-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 409.88, ALogP 2.17, HBA 8, HBD 0, PSA 90.94, QED 0.65
Compound (SMILES): CCOC(=O)c1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: YDXBADCWZQEAFA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.33, ALogP 2.45, HBA 6, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1ccc2c(c1)OCO2
InChIKey: GXZWRFOYMNJVFA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.32, ALogP 3.1, HBA 6, HBD 0, PSA 60.62, QED 0.74
Compound (SMILES): O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1
InChIKey: UGUGTEYIZVDUAP-GHXNOFRVSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 316.31, ALogP 2.25, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Oc1ccccc1O
InChIKey: AZHFQMWQZSLRTA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 327.25, ALogP 3.55, HBA 7, HBD 1, PSA 128.63, QED 0.57
Compound (SMILES): CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: BLBDYIMGUJUZCA-WQRHYEAKSA-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 362.82, ALogP 4.08, HBA 4, HBD 1, PSA 59.28, QED 0.71
Compound (SMILES): CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC
InChIKey: CJEKNOFHSRTBNV-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 408.29, ALogP 4.63, HBA 5, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): Clc1ccc(/C=C/c2nc3ccccc3[nH]2)cc1
InChIKey: ULABQOWOSAMVJT-JXMROGBWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Sc1nnc(-c2ccccc2)n1Cc1ccccc1
InChIKey: NXUULZDTTMJDAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 267.36, ALogP 3.28, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2ncc(-c3ccccc3)c2n1
InChIKey: QXQOOPOXGXRRQD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11018 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.41, ALogP 3.4, HBA 6, HBD 1, PSA 60.04, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cn2)ccc1C
InChIKey: FQKMWQCFJUGANE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.89, ALogP 3.33, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-SNVBAGLBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccco4)ccc1c23
InChIKey: GDMPHCZZRWOZAF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.38, ALogP 2.5, HBA 4, HBD 1, PSA 79.62, QED 0.79
Compound (SMILES): CC(C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1
InChIKey: KCMRQRBEYMBAAY-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 268.32, ALogP 3.91, HBA 4, HBD 2, PSA 72.28, QED 0.55
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ZMWMBBFDNBSVLM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4237 nM (pChEMBL 5.369999885559082)
Descriptors: MW 469.5, ALogP 3.64, HBA 6, HBD 0, PSA 92.95, QED 0.41
Compound (SMILES): CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: RBBWCVQDXDFISW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.39, ALogP 3.95, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1c(O)c(O)cc2c1oc1c3ccccc3oc(=O)c21
InChIKey: ZDSBVGNINXQGCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.25, ALogP 3.11, HBA 6, HBD 2, PSA 93.04, QED 0.41
Compound (SMILES): COC(=O)[C@H]1C(OC)[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]21
InChIKey: QEVHRUUCFGRFIF-BFKOAQFPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: VUPXFPKISNJNJD-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 453.59, ALogP 4.17, HBA 4, HBD 3, PSA 87.3, QED 0.49
Compound (SMILES): CNC(=O)c1c(N)sc2c1CCCCC2
InChIKey: XQCOFFXMUSTGGT-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 224.33, ALogP 1.96, HBA 3, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): Cc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1cccnc1
InChIKey: KVYQGOLKVLYRGT-YBFXNURJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.52, ALogP 4.8, HBA 7, HBD 0, PSA 81.27, QED 0.25
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IOVKSLQPMLNGPI-SLPAIBBYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 663.77, ALogP 4.95, HBA 8, HBD 2, PSA 121.54, QED 0.19
Compound (SMILES): CC(C)c1cccc2nc3c(c(C(C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: OCEHKINAGGTXGA-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 332.45, ALogP 4.85, HBA 3, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=S)N2C(=O)c2ccc(C)cc2)cc1
InChIKey: JXYPJFKLYSPJET-LFIBNONCSA-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 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 2.9, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3ccoc3C)nnc2s1
InChIKey: LVZNXKZHGPQJMT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 396.86, ALogP 5.64, HBA 7, HBD 0, PSA 69.36, QED 0.39
Compound (SMILES): CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: NJKXCECKMAPPHS-ZRDIBKRKSA-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 368.46, ALogP 4.52, HBA 6, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
InChIKey: WRUVTYDQVPMYDZ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 237.31, ALogP 3.29, HBA 3, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): C[C@@H](C(=O)NCc1ccccn1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: AHRCPCLEXQYEJS-PFCXFHTISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.57, ALogP 5.03, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CCCCCCCCCCCCC/C=C\[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-QOQDJSECSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)O/C(=C(/C#N)C(F)(F)F)S1
InChIKey: XYSDWCDTJKHDGV-GXDHUFHOSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-based Assay for Inhibitors of Wee1 Degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 1842 nM (pChEMBL 5.735000133514404)
Descriptors: MW 341.31, ALogP 3.98, HBA 5, HBD 0, PSA 59.32, QED 0.61
Compound (SMILES): CCCc1cc2c(n1CCc1ccc(Cl)cc1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: AHFOZRIQKCRHCR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.09, ALogP 6.24, HBA 4, HBD 0, PSA 51.54, QED 0.35
Compound (SMILES): CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIKey: YFGUHYWOMGEAEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.46, ALogP 2.9, HBA 5, HBD 1, PSA 100.63, QED 0.89
Compound (SMILES): CCCc1cc2c(n1Cc1cccc(Cl)c1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: AZIVYHSVLOKQRW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.06, ALogP 6.05, HBA 4, HBD 0, PSA 51.54, QED 0.38
Compound (SMILES): c1ccc(-c2ccc(-c3ccccn3)nn2)nc1
InChIKey: KMJAINJBPIBWCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C
InChIKey: KIQCZVXDRJVCBW-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 427.51, ALogP 3.62, HBA 8, HBD 2, PSA 120.76, QED 0.44
Compound (SMILES): C[C@@]1(C(=O)O)NCCc2cc(O)c(O)cc21
InChIKey: XHGLVMDBZZZXDP-LLVKDONJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.23, ALogP 0.54, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
InChIKey: DUQIHROMHCMNBQ-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 391.46, ALogP 3.31, HBA 7, HBD 0, PSA 75.36, QED 0.53
Compound (SMILES): CCCCCC1=C2CNC(CCC)(C(=O)OC)C=C2C(C)C1=O
InChIKey: LDNYSRWWEVOTRP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.45, ALogP 3.32, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)o1
InChIKey: VGIXFCSVXBCUBQ-AATRIKPKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 6739 nM (pChEMBL 5.170000076293945)
Descriptors: MW 376.29, ALogP 4.33, HBA 5, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): CC1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: ZIDKQCBQNLSWTG-RHDGPOJRSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 290.37, ALogP 3.94, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nc(C)cs1
InChIKey: LLTKNAKTJMDJRK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 28419 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.4, ALogP 3.43, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCCn4ccnc4)n(C)c3nc12
InChIKey: RBIMOCNCXCOONR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.41, ALogP 1.51, HBA 7, HBD 1, PSA 86.22, QED 0.54
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIKey: SKNPOQJMMFXCCV-VMPITWQZSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  11409 nM (pChEMBL 4.942999839782715)
Descriptors: MW 358.39, ALogP 2.56, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): COC(=O)c1nn(-c2ccc(-c3ccccc3)cc2)cc1O
InChIKey: YAARSQMQXJKXBS-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 294.31, ALogP 3.03, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): CCCCC[n+]1cccc2c3ccccc3ccc21.[I-]
InChIKey: IHHNCNPLCMXCMH-UHFFFAOYSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.36, ALogP 4.47, HBA 0, HBD 0, PSA 3.88, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3cc(C)c4ccccc4n3)ns2)cc1
InChIKey: VBSPQBZIJFOWHE-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.54, ALogP 5.1, HBA 6, HBD 1, PSA 67.77, QED 0.47
Compound (SMILES): CN(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: IFCBGAQTKDYXAL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.78, ALogP 3.69, HBA 4, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1ccc2ncc(C(=O)NC3CCCC3)c(O)c2c1
InChIKey: RVJRFPSIGSTLJS-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 439.54, ALogP 3.98, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): O=C1C=C(NCc2ccccc2)c2ccccc2C1=O
InChIKey: KXFKWUFYZQYBFH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.3, ALogP 2.58, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIKey: ZFIJJDPVZOSOIG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.43, ALogP 2.89, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): CCC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: SOOZZAWHFOKELH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.39, ALogP 3.77, HBA 5, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1
InChIKey: PTJZCAZOEZCNSV-DHZHZOJOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.23, ALogP 4.41, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)CCC2
InChIKey: CRAKJHCKYPKBKQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 313.35, ALogP 3.08, HBA 4, HBD 1, PSA 68.39, QED 0.68
Compound (SMILES): C/C(Cl)=C\Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KWMZBBBMSTVLLF-JLHYYAGUSA-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 387.87, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.7
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: NHGNZCPUANLRFK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.88, ALogP 2.17, HBA 8, HBD 0, PSA 90.94, QED 0.65
Compound (SMILES): CCOC(=O)c1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: YDXBADCWZQEAFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.33, ALogP 2.45, HBA 6, HBD 1, PSA 72.31, QED 0.85