lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(Cl)s3)nc2c1
InChIKey: OMUVRCDMYSIGKJ-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 397.89, ALogP 5.54, HBA 6, HBD 1, PSA 47.79, QED 0.49
Compound (SMILES): O=c1cnc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: CKVCAZSMAZFAHT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.36, ALogP 0.78, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: HFJUUHQPAHYNAU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.48, ALogP 3.42, HBA 8, HBD 0, PSA 88.36, QED 0.4
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(OC)nc32)c1
InChIKey: PBIXVDRQKNZCPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 410.38, ALogP 3.2, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): C[C@@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC1
InChIKey: QOJPJAVHKPIYBD-DGCBXJPOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.42, ALogP 2.03, HBA 5, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): CC(Nc1oc(-c2ccc(COc3ccccc3)o2)nc1C#N)c1ccccc1
InChIKey: LGRVWJGSDAOWFU-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 385.42, ALogP 5.56, HBA 6, HBD 1, PSA 84.22, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1cncnc1Nc1ccccc1
InChIKey: FBWCHJOOBCZDLF-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 266.3, ALogP 3.49, HBA 5, HBD 1, PSA 63.84, QED 0.79
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(CCC#N)c1=O
InChIKey: SCPMAUOSKKJCPY-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 299.34, ALogP -0.18, HBA 8, HBD 1, PSA 99.73, QED 0.84
Compound (SMILES): CCN(CC)CCn1c(-c2ccccc2)nc2c(NCCOC)nc(C)nc21
InChIKey: WPPPNKLMDGXEGG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.51, ALogP 3.2, HBA 7, HBD 1, PSA 68.1, QED 0.54
Compound (SMILES): C[C@@H](N)Cc1c[nH]cn1.Cl.Cl
InChIKey: IZHCNQFUWDFPCW-ZJIMSODOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: PDSP Secondary Binding target: HRH3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2.627 nM (pChEMBL 8.579999923706055)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): c1cncc(-c2cncnc2-n2ccnc2)c1
InChIKey: PSNFLBXASUMTSD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.24, ALogP 1.72, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)cc1
InChIKey: LCYBVSOFHBBEEE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  38005 nM (pChEMBL 4.420000076293945)
Descriptors: MW 347.42, ALogP 3.5, HBA 3, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): COc1cc(C[C@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-ZETCQYMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): O=C(NCc1cccc(F)c1)c1cccc(NC(=O)c2nsc3ccccc23)c1
InChIKey: DGYHJHCDDKPLII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.45, ALogP 4.62, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: ZGNYVNGQCGYHTD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.45, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCCN3CCCC3)nc(C)nc21
InChIKey: CWTQLOXUSDCSMW-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 410.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.87, QED 0.52
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N3CCOCC3)c2c1
InChIKey: WNHINCBEZIFTDR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.38, ALogP 3.44, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Cl)cc4F)sc3n2)c1
InChIKey: CNVYIKWDDPTKTP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.89, ALogP 5.6, HBA 5, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HUJXGQILHAUCCV-HNSFDTNUSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C
InChIKey: ZOCUOMKMBMEYQV-CYYHDTDOSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.48, ALogP 2.22, HBA 6, HBD 2, PSA 100.9, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1nccc(NC2CC2)n1
InChIKey: SHSPPHHPWGHIAE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.27, ALogP 2.32, HBA 5, HBD 1, PSA 63.84, QED 0.88
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S
InChIKey: MLYJQALAWVQLEE-LZYBPNLTSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.81, ALogP 4.97, HBA 5, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4
InChIKey: DTFARBHXORYQBF-LFNLJPBCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.44, ALogP 3.78, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): Cc1nc2cnc(Oc3ccccc3)nc2n(C2CC2)c1=O
InChIKey: GWMROFDRWNHFFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 2.62, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(c4ncccn4)C3)CC2)cc1
InChIKey: OZKGZHLPCAKGEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.46, ALogP 3.01, HBA 5, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: OBOSWGQNSOCFOR-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 23760 nM (pChEMBL 4.619999885559082)
Descriptors: MW 411.82, ALogP 2.56, HBA 7, HBD 1, PSA 118.85, QED 0.42
Compound (SMILES): Oc1cccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)c1Cl
InChIKey: KITWISGNBVVYDE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.83, ALogP 4.9, HBA 5, HBD 3, PSA 78.27, QED 0.47
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: PQIDMCMYABOKBD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.46, ALogP 1.72, HBA 7, HBD 1, PSA 75.94, QED 0.73
Compound (SMILES): C[C@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: CDSBAKAQNAXHKI-MLGOLLRUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.33, ALogP 3.05, HBA 3, HBD 1, PSA 35.83, QED 0.94
Compound (SMILES): Cc1ccccc1-c1nc(N(C)Cc2ccco2)c2ccccc2n1
InChIKey: NKMNZYCGWXXHRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 4.83, HBA 4, HBD 0, PSA 42.16, QED 0.54
Compound (SMILES): COc1cc(/N=N\c2cccc(S(N)(=O)=O)c2)c2ccccc2c1N
InChIKey: SWMNSABUWYKPAU-MRCUWXFGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.41, ALogP 3.49, HBA 6, HBD 2, PSA 120.13, QED 0.55
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: WXLNSHQLCUEDDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.43, ALogP 3.17, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1ccoc1
InChIKey: KVZVYIVNXQGVAY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.28, ALogP 2.97, HBA 5, HBD 0, PSA 55.3, QED 0.72
Compound (SMILES): CCCc1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIKey: DQYMYDUMXSAAJT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 6.51, HBA 3, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): Cc1cccc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: QOIUEXUOSTZEIN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2NCc2cccnc2)cc1
InChIKey: HINFEIGTUVHTQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.4, ALogP 2.85, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(-c3cn4cccnc4n3)c2)c1
InChIKey: PVUOAGGUFXQNJJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.39, ALogP 4.05, HBA 5, HBD 2, PSA 80.55, QED 0.58
Compound (SMILES): O=C(NCC1CCCCC1)C1(CC2CC(c3cccc(Br)c3)=NO2)CCNCC1
InChIKey: JWAWTMWKNWPVAO-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 = 18010 nM (pChEMBL 4.739999771118164)
Descriptors: MW 462.43, ALogP 4.4, HBA 4, HBD 2, PSA 62.72, QED 0.66
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: BRXSMOWDBPZRIA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.38, ALogP 3.05, HBA 6, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccs3)c2n1
InChIKey: KBKLNWIBNAKHCL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.51, ALogP 3.89, HBA 8, HBD 1, PSA 77.63, QED 0.47
Compound (SMILES): c1ccc(CNc2cc(-c3cccnc3)ncn2)cc1
InChIKey: PMMBZJPBKNUKLR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.32, ALogP 3.15, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2cccc(F)c2)cc1
InChIKey: IKJZPZSLIGICJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.49, ALogP 5.2, HBA 5, HBD 1, PSA 75.29, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1/N=N\c1ncc[nH]1
InChIKey: IXQGZPLNCYHNKT-PFONDFGASA-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 236.66, ALogP 3.49, HBA 4, HBD 1, PSA 62.63, QED 0.83
Compound (SMILES): COc1cccc(-c2nccc(NCc3cccnc3)n2)c1
InChIKey: YLJVDZXEBWCBQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: KLXLEEUAVXZVRA-QFIPXVFZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.55, ALogP 3.52, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: KTVVPAOUUYLHPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.47, ALogP 3.06, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): c1ccc2c(NCCN3CCOCC3)nc(-c3ccoc3)nc2c1
InChIKey: MXLXDMHTXNZALQ-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 324.38, ALogP 2.63, HBA 6, HBD 1, PSA 63.42, QED 0.78
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)Nc3ccccc3C(N)=O)cc1CO2
InChIKey: HOSAOSJYNFYWHE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.43, ALogP 3.97, HBA 4, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)o2)c1
InChIKey: XMOHLCLTBTUQAA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 521.56, ALogP 4.27, HBA 6, HBD 0, PSA 81.87, QED 0.43
Compound (SMILES): C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@H]4[C@H]3CC[C@]21C
InChIKey: ONKUMRGIYFNPJW-CFFOZLOKSA-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 384.52, ALogP 4.43, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CCCn2c(=O)c3cccn3c3ccccc32)c(OC)c1
InChIKey: VYUGKOHMHLQJAI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 3.69, HBA 6, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): c1nc(N2CCNCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: WVUITNJNSZRMPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 2.44, HBA 6, HBD 1, PSA 59.51, QED 0.78
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1cccc(Br)c1
InChIKey: RNUCHTKNUCXXPR-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 326.19, ALogP 3.28, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: CUUQXRFFSDGPLG-SDNWHVSQSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 316.36, ALogP 3.05, HBA 4, HBD 1, PSA 72.78, QED 0.75
Compound (SMILES): Clc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1
InChIKey: HMWXJVFJTFOLIR-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.82, ALogP 3.36, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: OMNZSLBCCMXQFA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.45, ALogP 5.84, HBA 3, HBD 0, PSA 36.69, QED 0.53
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: WWTMTPBWLATWCJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.93, ALogP 3.4, HBA 8, HBD 0, PSA 82.37, QED 0.45
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCC3CCCN3CC)nc(C)nc21
InChIKey: ZJLPRKGWZJQXLU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.51, ALogP 4.25, HBA 6, HBD 1, PSA 58.87, QED 0.65
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CNCC4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QAMVSSARYNOBAX-XRCYRVQWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 609.73, ALogP 2.68, HBA 7, HBD 1, PSA 104.19, QED 0.39
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: HWQBPXJDWWNKOO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.43, ALogP 3.48, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): Cc1ccc(O)c(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)c1
InChIKey: XAMARKCVBMVSRS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.48, ALogP 4.04, HBA 7, HBD 2, PSA 109.25, QED 0.41
Compound (SMILES): O=C(O)c1ccnc2c(O)cccc12
InChIKey: KPTUKANGPPVLMD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of FIH
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): COC(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: MTLQELUWNPPDMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.72, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H](O)COCc2ccco2)cc1
InChIKey: OQCFXCFCTBPZFC-DBMFQHEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 548.64, ALogP 4.67, HBA 8, HBD 1, PSA 110.8, QED 0.21
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CC4CC4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: RUCBVOWLOISQFJ-XYJTYJFBSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 551.69, ALogP 4.7, HBA 5, HBD 0, PSA 71.85, QED 0.4
Compound (SMILES): Cc1nc2cnc(Oc3cccc(Cl)c3)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: LMTQKOYKITTYSX-CQSZACIVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.81, ALogP 3.12, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2ccccc2)CC3)cc1
InChIKey: DCVJFKJTFYREHF-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 443.57, ALogP 3.79, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIKey: LJHQTUUMMYLKQN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.33, ALogP 2.54, HBA 6, HBD 0, PSA 83.47, QED 0.7
Compound (SMILES): CC(=O)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: QDWOMBARSTXZBV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.33, ALogP 1.53, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QOIIBRDWAIRYRU-ITNKIYFISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 651.76, ALogP 4.83, HBA 8, HBD 0, PSA 99.54, QED 0.23
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1
InChIKey: ZEDWQVKODIPHPT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.49, ALogP 4.71, HBA 7, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: USUMXADKOISKIL-VWLOTQADSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 522.71, ALogP 5.2, HBA 6, HBD 1, PSA 96.92, QED 0.1
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: PKKNRNYVAFOTTD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.48, ALogP 3.2, HBA 7, HBD 0, PSA 79.13, QED 0.42
Compound (SMILES): CCCCN(CCCNC(=O)c1cc(Nc2cccc(SC)c2)nc2ccccc12)Cc1ccccc1
InChIKey: SQAZFXFEECECMQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 512.72, ALogP 7.12, HBA 5, HBD 2, PSA 57.26, QED 0.15
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(C#N)c1)C2
InChIKey: GVNJESYLNCMALL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.43, ALogP 1.45, HBA 4, HBD 1, PSA 93.51, QED 0.88
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(-n3ccnc3)c2c1
InChIKey: KQBPPKLXMSSRPT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl.O
InChIKey: CXWQXGNFZLHLHQ-MLVRHCEQSA-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)cc1Cl
InChIKey: KLWMLELHXPXNKR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.9, ALogP 5.29, HBA 4, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCCN(C)C
InChIKey: MWMMCEABBBTDRC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.51, ALogP 3.97, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): O[C@@H](c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AXNGJCOYCMDPQG-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.43, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)cn1
InChIKey: WNGWWFPBJXZGJE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.5, ALogP 3.38, HBA 7, HBD 2, PSA 109.76, QED 0.49
Compound (SMILES): COc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
InChIKey: WIEHKHRKXABTRA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1C
InChIKey: IPEOEHLRMMOZKY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.89, ALogP 4.11, HBA 5, HBD 1, PSA 89.02, QED 0.61
Compound (SMILES): C[C@@H](CN(C)C)CN1c2ccccc2CCc2ccccc21
InChIKey: ZSCDBOWYZJWBIY-INIZCTEOSA-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 294.44, ALogP 4.12, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: UPNXLLFRHWCGRE-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 282.37, ALogP 0.34, HBA 5, HBD 0, PSA 66.4, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1
InChIKey: RXIKLIZQXCALFX-DHZHZOJOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 320.35, ALogP 3.31, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CSc1cccc(Nc2cc(C(=O)NCCc3ccc(Cl)cc3)c3ccccc3n2)c1
InChIKey: MCUVBMONFUBRSE-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.99, ALogP 6.33, HBA 4, HBD 2, PSA 54.02, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: DGGQWASXFXYCFV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.52, ALogP 3.76, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(CCOC)c2n1
InChIKey: KJYICRGKUSSOEW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.3, ALogP 0.57, HBA 7, HBD 1, PSA 81.93, QED 0.85
Compound (SMILES): Cc1nc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1
InChIKey: LELRIWOVACJYND-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 376.44, ALogP 4.4, HBA 7, HBD 1, PSA 69.16, QED 0.57
Compound (SMILES): Cc1cccc(Oc2ccc3c(c2)Oc2ccccc2NC3=O)c1
InChIKey: QRHDPMZERFJJIO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.34, ALogP 5.15, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): COC(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: UIWUVOLTFDUWIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.43, ALogP 2.59, HBA 5, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2/C(=N/NC(=O)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIKey: AKXCFAYOTIEFOH-IELQQSEGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 3, PSA 94.39, QED 0.5
Compound (SMILES): COCCCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: FGOFGESTKFLRBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 290.35, ALogP 1.37, HBA 7, HBD 1, PSA 61.42, QED 0.58