lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: QMHQFNYVRGXBAU-IBGZPJMESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2, HBA 5, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): COc1cccc(-c2nc(NCCc3c[nH]c4ccc(OC)cc34)c3ccccc3n2)c1
InChIKey: HLCYIWXIGHWUSQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.5, ALogP 5.45, HBA 5, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): COC(=O)C1(CC(C)C)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIKey: MVBWBQNHPLNREC-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 339.44, ALogP 3.15, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: AXWVLTPKVNUVNM-FQEVSTJZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.49, ALogP 3.37, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): c1ccc(-c2cccc(N3CC[C@@]4(CCCNC4)C3)c2)cc1
InChIKey: GMBJJMHTWIGFPH-HXUWFJFHSA-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 292.43, ALogP 3.93, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: ULRUDVLHGZJLMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.46, ALogP 1.72, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(C(C)CN(C)C)c2n1
InChIKey: KZEZQZSQGYFMPX-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 392.55, ALogP 4.67, HBA 6, HBD 1, PSA 58.87, QED 0.66
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(-c4ccc(OC)cc4)c3n2)cc1
InChIKey: FLUBPBXFBQZLDR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.4, ALogP 3.29, HBA 8, HBD 0, PSA 88.36, QED 0.52
Compound (SMILES): Cc1c(C(=O)N(C)c2cccc(C(F)(F)F)c2)sc2nc3n(c(=O)c12)CCCCC3
InChIKey: AJHDNFBWWDXNCY-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 435.47, ALogP 4.79, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): Cc1nc2cnc(OCc3ccccc3)nc2n(CCc2ccccc2)c1=O
InChIKey: SFIIGZLCQWHAEJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.43, ALogP 3.32, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): CCOc1ccc(Nc2nc(-c3cccc(Cl)c3)c3c(n2)-c2ccccc2OC3)cc1
InChIKey: MMGJDEUFXHYNOR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 429.91, ALogP 6.5, HBA 5, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(NCc2ccccc2)ncn1
InChIKey: JJQXYIZIEYWJDJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 4.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(Cl)c3)c12
InChIKey: UCPHDGROVFOLTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.86, ALogP 3.69, HBA 8, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-UQRMEHQUSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): COc1ccc(Nc2c3c(nc4ccc(NC(=O)/C=C/c5cccc(OC)c5OC)cc24)CCCC3)cc1OC
InChIKey: GDLCHXBEXYXYFA-SFQUDFHCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 539.63, ALogP 6.54, HBA 7, HBD 2, PSA 90.94, QED 0.23
Compound (SMILES): CCCCOc1ccccc1CC1C(=O)Nc2ccc(Br)cc21
InChIKey: YCMSDQMGMAHFMT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.28, ALogP 4.91, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): C#C[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C
InChIKey: IMSSROKUHAOUJS-WHZJULEDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.44, ALogP 3.92, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): Cc1nc2cnc(N3CCOCC3)nc2n(Cc2ccc(F)cc2)c1=O
InChIKey: TVMMUPCWDMSACV-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 355.37, ALogP 1.52, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: FCRALQSACSRZNV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.4, ALogP 0.9, HBA 8, HBD 1, PSA 85.17, QED 0.75
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: QABXFTWQZGZMGY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.59, ALogP 3.34, HBA 8, HBD 0, PSA 72.08, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: XCINVDNLCCXLLT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.33, ALogP 3.48, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: ZCSUYCHKAQUGEK-OJCBESBOSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.63, ALogP 4.36, HBA 8, HBD 1, PSA 88.66, QED 0.35
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(OC)nc21
InChIKey: MCFRLPGSJHTESG-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 340.38, ALogP 1.63, HBA 7, HBD 0, PSA 79.13, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2Nc2ccccc2)cc1
InChIKey: UYHNZFMACSLUPZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 3.59, HBA 4, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: RDCMUVUUEFVYFO-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 371.51, ALogP 4.02, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccoc2)ncn1
InChIKey: KZHIUGGNTASZHY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.28, ALogP 2.97, HBA 5, HBD 0, PSA 55.3, QED 0.72
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(N3CCOCC3)c2c1
InChIKey: NAWIJJCAKBEGFD-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 348.45, ALogP 3.2, HBA 5, HBD 0, PSA 41.49, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1
InChIKey: HEAXMWABSKJMTI-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 = 31330 nM (pChEMBL 4.5)
Descriptors: MW 418.47, ALogP 1.37, HBA 6, HBD 0, PSA 85.38, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: PSPAWIWVOJWSTF-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 295.34, ALogP 4.47, HBA 3, HBD 1, PSA 51.47, QED 0.77
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: YPNXWZYYRQEACL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.4, ALogP 3.61, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): COc1cccc(-c2cc(NCc3ccccc3)ncn2)c1
InChIKey: LMEAZZNOUQIIPL-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CCc1ccc2c(O)c3c(cc2c1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O
InChIKey: DIAOGWYBBJCPAD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.36, ALogP 3.08, HBA 7, HBD 3, PSA 121.13, QED 0.35
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: VFAMUMKJJOIOHR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.53, ALogP 4.77, HBA 9, HBD 0, PSA 88.36, QED 0.34
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)c2ccccc21
InChIKey: YHWXMVWNOQHUMC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.44, ALogP 1.29, HBA 8, HBD 1, PSA 80.87, QED 0.57
Compound (SMILES): c1ccc(Nc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: WYSRMHQAJBKLBF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.31, ALogP 3.62, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1ccccc1-c1nccc(NCc2cccc(C)c2)n1
InChIKey: YXZFSPSQYLQZTB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): O=c1c(-c2cccs2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: LNDJFAHBNXCYFT-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 338.37, ALogP 3.1, HBA 6, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: JMLUYTYMRSRYCW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.47, ALogP 4.69, HBA 3, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)c1
InChIKey: FTPBRPKGQWNJBU-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 404.46, ALogP 3.58, HBA 9, HBD 1, PSA 105.72, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(CS(=O)(=O)Cc2cccc(F)c2)N3)cc1
InChIKey: BPNPMAOKRLYQPY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.55, ALogP 3.41, HBA 5, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3C(F)(F)F)c12
InChIKey: PPVZUZPOOWQBMA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.41, ALogP 4.05, HBA 8, HBD 0, PSA 69.38, QED 0.49
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCN3CCCC3)c2n1
InChIKey: URKOUQOAIQKDJF-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 404.56, ALogP 4.64, HBA 6, HBD 1, PSA 58.87, QED 0.65
Compound (SMILES): COc1ccc(-c2cnc(C)o2)cc1S(=O)(=O)Nc1ccc(C)c(F)c1
InChIKey: PDMTUNUGBZKHMK-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 376.41, ALogP 3.91, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1.Cl
InChIKey: PWTBMBAQRAOAFF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.26, ALogP 1.87, HBA 4, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): c1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: HRDICTNVOLCIEV-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.34, ALogP 3.48, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1
InChIKey: BERISRQFWNFRGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.49, ALogP 4.6, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: ISJJYXAHWPHCEL-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCCCCC3)c3ccccc23)cc1
InChIKey: QSDXBTUAMQQWDX-CCEZHUSRSA-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 416.57, ALogP 5.08, HBA 4, HBD 1, PSA 45.47, QED 0.43
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(Cc3cccs3)c2n1
InChIKey: JUTVIJLPPNGZGT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.38, ALogP 2.04, HBA 7, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCn1c(=O)c2cccn2c2ccccc21
InChIKey: LAKDAFYNIUHGLL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.46, ALogP 4.29, HBA 4, HBD 1, PSA 55.51, QED 0.57
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: XBDQIYSGXAMJGK-SANMLTNESA-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 399.54, ALogP 4.82, HBA 3, HBD 0, PSA 28.48, QED 0.63
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3C#N)c12
InChIKey: XIODWYDECHLFPD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.42, ALogP 2.9, HBA 9, HBD 0, PSA 93.17, QED 0.52
Compound (SMILES): Cc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: LLPIDJXFHUUTPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.45, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): CC(=O)N1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2
InChIKey: CKYQXKPGIVYDMV-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 348.49, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)c1
InChIKey: ZVNJLNNYHZORJI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 4.78, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)cc1
InChIKey: YNHCMBNRKZQCNC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.48, ALogP 2.36, HBA 8, HBD 1, PSA 88.83, QED 0.72
Compound (SMILES): COc1cc(NCC[C@@H]2CCCCN2)c2ncccc2c1
InChIKey: VEVGNPJKXAYEMU-AWEZNQCLSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.39, ALogP 3.19, HBA 4, HBD 2, PSA 46.18, QED 0.89
Compound (SMILES): COc1cccc(-c2nccc(NCc3cccs3)n2)c1
InChIKey: XQCMMUHZXBKSHP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(CCN4CNCC4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QXOKEWBEONJQAF-PICNGLBESA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 583.69, ALogP 2.15, HBA 7, HBD 1, PSA 104.19, QED 0.41
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)sc2nc3ccc(N)cc3n12.Cl
InChIKey: SWKZWXJQIDXGLX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.44, ALogP 3.5, HBA 5, HBD 2, PSA 72.42, QED 0.71
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(Br)c12
InChIKey: PNDSDWZVQAYPFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.21, ALogP 2.13, HBA 8, HBD 0, PSA 69.38, QED 0.67
Compound (SMILES): Fc1ccc(Nc2nc(SCc3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: NHKRRFBBJHWNMT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.89, ALogP 6.46, HBA 4, HBD 1, PSA 37.81, QED 0.31
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIKey: PRYFZCYZSNFXET-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.57, ALogP 4.84, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): N=C(N)c1ccc(/N=N\c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-VHXPQNKSSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: PUBCHEM_BIOASSAY: Alpha-synuclein ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2624.82 nM (pChEMBL 5.579999923706055)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): O=c1cnc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: CKVCAZSMAZFAHT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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 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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.38, ALogP 3.2, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1cncnc1Nc1ccccc1
InChIKey: FBWCHJOOBCZDLF-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 = 3162.3 nM (pChEMBL 5.5)
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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.34, ALogP -0.18, HBA 8, HBD 1, PSA 99.73, QED 0.84
Compound (SMILES): C[C@@H](N)Cc1c[nH]cn1.Cl.Cl
InChIKey: IZHCNQFUWDFPCW-ZJIMSODOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: PDSP Secondary Binding target: HRH4 - 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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)cc1
InChIKey: LCYBVSOFHBBEEE-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 = 1000 nM (pChEMBL 6)
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 = 31622.78 nM (pChEMBL 4.5)
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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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 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 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: 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 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: 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 = 251.2 nM (pChEMBL 6.599999904632568)
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: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1nccc(NC2CC2)n1
InChIKey: SHSPPHHPWGHIAE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 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: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
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: 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 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: 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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 2.62, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: OBOSWGQNSOCFOR-UHFFFAOYSA-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 = 6210 nM (pChEMBL 5.210000038146973)
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: 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 = 1258.9 nM (pChEMBL 5.900000095367432)
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: 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 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: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 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 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 = 1258.93 nM (pChEMBL 5.900000095367432)
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: 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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.28, ALogP 2.97, HBA 5, HBD 0, PSA 55.3, QED 0.72
Compound (SMILES): Cc1cccc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: QOIUEXUOSTZEIN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.39, ALogP 4.05, HBA 5, HBD 2, PSA 80.55, QED 0.58
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: BRXSMOWDBPZRIA-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 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: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
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: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 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: 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 = 10000 nM (pChEMBL 5)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 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: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.55, ALogP 3.52, HBA 3, HBD 0, PSA 40.62, QED 0.81