lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C[C@@H](CNC(=O)OCc2ccccc2)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21
InChIKey: WZHJKEUHNJHDLS-JZWVFAODSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccc(Cl)nc4)C(=O)C3=CO2)cc1
InChIKey: SJEFNQKXCAXNHO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.73, ALogP 4.42, HBA 7, HBD 0, PSA 91.79, QED 0.34
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: VVRZVXAKSQWGIO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.36, ALogP 3.11, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3Cl)n2)cc1
InChIKey: MVGDUENZAQXJHT-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 367.84, ALogP 3.82, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
InChIKey: ILJNEWQDWFOAGR-LJQANCHMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.46, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): COCCNc1cc(-c2ccccc2C(F)(F)F)ncn1
InChIKey: IXQKZCOJHMAWCF-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.28, ALogP 3.22, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): C[C@@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCCc1c[nH]cn1
InChIKey: PMKJGGBYYNEYPA-AWEZNQCLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.43, ALogP 4.15, HBA 3, HBD 3, PSA 69.81, QED 0.54
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: MLESQNFIZRJSHS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.47, ALogP 3.36, HBA 7, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nccc(N(C)Cc3ccco3)n2)cc1
InChIKey: ZEVVCSUIJHJSIM-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 336.4, ALogP 3.07, HBA 5, HBD 0, PSA 62.47, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2cccc(OC)c2)cc1
InChIKey: IPJFMMUNGFVXQN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.53, ALogP 5.07, HBA 6, HBD 1, PSA 84.52, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)cc3)nc3ccccc23)c(OC)c1
InChIKey: BERRTMNBZDRNPZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.44, ALogP 5.37, HBA 5, HBD 1, PSA 56.27, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccco4)c(=O)c3c2)c1
InChIKey: ISALGMVRJMVITH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 451.5, ALogP 3.47, HBA 5, HBD 3, PSA 121.27, QED 0.41
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
InChIKey: OWRGXZDIORYMBE-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 418.89, ALogP 2.91, HBA 7, HBD 1, PSA 75.94, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCCCC3)c(OC)c1
InChIKey: FJQZWGZOKWWYHT-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 440.57, ALogP 5.8, HBA 6, HBD 2, PSA 72.73, QED 0.45
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: OULPTUVOUOAQOG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.43, ALogP 1.53, HBA 8, HBD 0, PSA 76.38, QED 0.62
Compound (SMILES): c1nc(NCCc2c[nH]cn2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: LGQKIASGYQMERJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.4, HBA 6, HBD 2, PSA 84.95, QED 0.57
Compound (SMILES): COc1ccc(Br)cc1Cn1nnc(C(=O)Nc2ccc(C)cc2C)c1N
InChIKey: NHQGXKUQHOKHGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.31, ALogP 3.55, HBA 6, HBD 2, PSA 95.06, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n(CCc5ccc(OC)c(OC)c5)c(=O)[nH]c4c3)CC2)cc1
InChIKey: JDSJEIDGDIXRPU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 544.61, ALogP 2.92, HBA 8, HBD 1, PSA 106.1, QED 0.36
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(c1ccncc1)C2
InChIKey: TUHUXDCKVWIEPB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.85
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-KWACHACRSA-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 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@@H]2C(=O)N1C1CCCCC1
InChIKey: ABMXANQNCQQENX-VLHGJDIZSA-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 504.58, ALogP 1.62, HBA 9, HBD 3, PSA 142.03, QED 0.36
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCN(c4ccccc4F)CC3)cc21
InChIKey: HZTUTIKSZSJRCZ-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 462.55, ALogP 4.92, HBA 4, HBD 1, PSA 55.89, QED 0.59
Compound (SMILES): CNc1nc(-c2ccccc2OC)nc2ccccc12
InChIKey: ABOZLLKCFJXVMC-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 265.32, ALogP 3.35, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1OC
InChIKey: DGFAATACAXDBFQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.4, ALogP 2.53, HBA 7, HBD 1, PSA 96.44, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(C3CC3)c2=O)cc1
InChIKey: PIJNQHAAIULLNA-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 324.34, ALogP 2.21, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1c(/C=C/c2ccccc2Cl)nc2ccccc21
InChIKey: FQMQFNDENOLSBA-OUKQBFOZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.33, ALogP 5.75, HBA 4, HBD 0, PSA 51.96, QED 0.42
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1
InChIKey: GUGBYEBZOKSXAX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.47, ALogP 3.6, HBA 5, HBD 2, PSA 98.64, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1
InChIKey: LIRQEBOXUUPWJJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.48, ALogP 5.74, HBA 5, HBD 1, PSA 65.78, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)N=C1O[C@H](c3ccc([C@H]4OC5=Nc6cc([N+](=O)[O-])ccc6NC5=C4O)cc3)C(O)=C1N2
InChIKey: IBFSQXGZNDUXCP-DNQXCXABSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 540.45, ALogP 5.5, HBA 12, HBD 4, PSA 193.98, QED 0.24
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(Cl)cc3)nc3cnccn23)cc1OC
InChIKey: ZBYVQFXEJHHJFG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.84, ALogP 4.81, HBA 6, HBD 1, PSA 60.68, QED 0.54
Compound (SMILES): CN1CCN(c2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)CC1
InChIKey: QQGISTDLURCIFU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: GXHDQWHSDNSNBP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.62, ALogP 4.34, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): CC(C)CN1CCC2(CC1)CCN(S(C)(=O)=O)CC2
InChIKey: BJGSXZKFMJXJLW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.46, ALogP 1.78, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2c(C)noc2C)n1
InChIKey: OZUUSWCXRCQDCO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.36, ALogP 3.37, HBA 6, HBD 1, PSA 73.07, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: TWEGSPCKMWYBRO-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 445.48, ALogP 2.7, HBA 9, HBD 0, PSA 91.6, QED 0.46
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cccc(OC)c2o1
InChIKey: ZLUNDKGGMHFJPK-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 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC(C)(C)NC[C@@H](O)COc1cccc2[nH]c(C#N)cc12
InChIKey: QXIUMMLTJVHILT-GFCCVEGCSA-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 287.36, ALogP 2.17, HBA 4, HBD 3, PSA 81.07, QED 0.79
Compound (SMILES): CCCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1
InChIKey: BIRXHVFGGCKANJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 4.64, HBA 4, HBD 1, PSA 56.4, QED 0.54
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccc(OC)cc3OC)n2)c1
InChIKey: RULIAUGJMVIUMH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc3ccccc3n2)nc2ccccc12
InChIKey: LIPAGYDXXKYYKU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.32, ALogP 4.15, HBA 3, HBD 1, PSA 63.08, QED 0.6
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: NKSIIBVZVVVQGK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 623.7, ALogP 6.48, HBA 7, HBD 2, PSA 86.8, QED 0.22
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: KFEGGEZCDJISLX-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.42, ALogP 4.65, HBA 6, HBD 1, PSA 65.5, QED 0.54
Compound (SMILES): Clc1ccc([C@@H](OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: FLNXBVJLPJNOSI-FQEVSTJZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc3o2)cc1
InChIKey: RUKFQFDSWPNHGL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.45, ALogP 4.7, HBA 6, HBD 1, PSA 82.82, QED 0.47
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccc(F)c(Cl)c1
InChIKey: FPJKWVRZDHIQBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.87, ALogP 4.49, HBA 7, HBD 1, PSA 107.48, QED 0.37
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)no1
InChIKey: QHPQBPPTTBBHHJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.31, ALogP 3.6, HBA 6, HBD 2, PSA 123.19, QED 0.55
Compound (SMILES): CNC[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
InChIKey: OCUJLLGVOUDECM-ZDUSSCGKSA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.44, ALogP 2.84, HBA 6, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc3oc(=O)c4ncn(C)c4c3c2)c1
InChIKey: RSGCZRWHDJHVMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 3.1, HBA 6, HBD 1, PSA 94.2, QED 0.55
Compound (SMILES): COc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: RKHOJSWKFZTTDY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CCn1cc(CNC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c(C)n1
InChIKey: AHTLNDTXVQQJKD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.51, ALogP 4.97, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(F)c(F)c(F)c(F)c1F
InChIKey: QABNLWXKUCMDBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 419.35, ALogP 3.74, HBA 5, HBD 1, PSA 64.63, QED 0.34
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N(C)CCN(C)C)nc(C)nc21
InChIKey: IDJRTZJCQYFJPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.48, ALogP 3.35, HBA 6, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): CN(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: QFDQTVNPCCYMTN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.35, ALogP 2.48, HBA 7, HBD 1, PSA 71.24, QED 0.63
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c(C)c1
InChIKey: QCYOQWQNEMPUQW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.43, ALogP 3.82, HBA 4, HBD 1, PSA 55.51, QED 0.6
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: UCADBRUXCBRVFN-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 11957 nM (pChEMBL 4.921999931335449)
Descriptors: MW 430.51, ALogP 2.48, HBA 7, HBD 1, PSA 101.49, QED 0.67
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: PQYPOYDZKJZZNV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.51, ALogP 3.8, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): Cc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1
InChIKey: BJUPWIZAUKRLGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 443.53, ALogP 4.44, HBA 6, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: TUPWFVFRYATKPP-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 393.47, ALogP 3.4, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): Cc1ccccc1-c1cncnc1Nc1ccc(F)cc1
InChIKey: GIKLRPNWNVRYCM-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.32, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cccc(CCNC(=O)c2ccc3c(c2)nc2n3CCCCC2)c1
InChIKey: MRPLUEAZCHVHJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cn1c2ccccc2c(=O)c2ccc(C#CC3(O)CCCCC3)cc21
InChIKey: HWQVWHXYAUKTKH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 331.42, ALogP 3.74, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): NCCSC(c1ccccc1)c1ccccc1
InChIKey: BIPNUYXEYOEPHN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.38, ALogP 3.47, HBA 2, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): Cc1ccc(C2=CC(c3ccccc3C)n3c(nc4ccccc43)N2)cc1
InChIKey: MMGOYGKUCMECEZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.45, ALogP 5.71, HBA 3, HBD 1, PSA 29.85, QED 0.5
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)c1
InChIKey: YYQXZVCFNZYUTP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCc2ccccc2)cc1
InChIKey: KJTCWKIAAMODEN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.4, ALogP 3.82, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: QPEDBQWOWYRXQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 3.14, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCCCCC3)c3ccccc23)cc1OC
InChIKey: USVHPNWTMYAFGW-ACCUITESSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.59, ALogP 4.79, HBA 6, HBD 1, PSA 63.93, QED 0.37
Compound (SMILES): CC(=O)N1CC=CC1(CC(C)C)C(=O)NCc1ccc(C)o1
InChIKey: PXDBWGJRACGUGU-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 304.39, ALogP 2.41, HBA 3, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): COc1ccc(Nc2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1Cl
InChIKey: HAFZTFASNUJPIB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 417.92, ALogP 4.42, HBA 5, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: ZNZOUDAXTQVOJE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.29, ALogP 1.78, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): CCCOc1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: NTUVULRRTUBADH-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 289.4, ALogP 3.4, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: LEXCAIUCRIQGNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 1.33, HBA 8, HBD 0, PSA 82.37, QED 0.7
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(Cl)cc2)c1
InChIKey: FDWDMUJTMPODGU-ISKFKSNPSA-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 538.83, ALogP 5.77, HBA 5, HBD 0, PSA 62.21, QED 0.42
Compound (SMILES): COc1cccc(-c2ccnc3[nH]n(-c4ccccc4)c(=O)c23)c1
InChIKey: AOCZRTXNBRICQU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.35, ALogP 3.39, HBA 4, HBD 1, PSA 59.91, QED 0.63
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5cccc(Oc6ccccc6)c5)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: FEBNZTBVEOLTCY-QANYYLOASA-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 766.75, ALogP 2.19, HBA 16, HBD 2, PSA 223.09, QED 0.15
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VZDCDHIWJJRVPN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.08, ALogP 5.35, HBA 5, HBD 1, PSA 40.51, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1
InChIKey: NBBKDVBHIMTHOJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.79, ALogP 4.36, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(S(C)(=O)=O)cc3)c12
InChIKey: WYJDWJVHRNUYKF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against huntingtin protein aggregation incubated for 48 hrs by multiplexed assay based HTT f3(agr) method
Measurement: AC50 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.5, ALogP 2.44, HBA 10, HBD 0, PSA 103.52, QED 0.48
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NCCc4ccccc4)cc32)cc1
InChIKey: FWFQGLLCYARKFS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.56, ALogP 5.08, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)C(C)C2
InChIKey: WEROKJVUSKDFSN-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 451.39, ALogP 4.27, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: LBOPIIHJEOQHKK-GOSISDBHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 3.78, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): O=C(Nc1ccc2nc(SCCOc3ccccc3)sc2c1)c1cccs1
InChIKey: OJZOLNFTOPTHBU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.56, ALogP 5.78, HBA 6, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2cccs2)s1
InChIKey: DHXDFLRPXWFXAG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.5, ALogP 3.07, HBA 7, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ILAMTDAWZKCEEX-RQFJBILSSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 561.63, ALogP 4.4, HBA 5, HBD 0, PSA 71.85, QED 0.4
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1
InChIKey: OSWGQTRXCSJQIK-FYYLOGMGSA-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 524.8, ALogP 5.46, HBA 5, HBD 0, PSA 62.21, QED 0.45
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1
InChIKey: XKCHGWIWSSJSFU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 439.56, ALogP 4.75, HBA 5, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1
InChIKey: ANNZORYTWNLPMI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.53, ALogP 3.41, HBA 8, HBD 1, PSA 95.34, QED 0.4
Compound (SMILES): NNc1nc(O)c2c3c(sc2n1)-c1ccccc1CC3
InChIKey: HEIIYFHUJSZIGX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.34, ALogP 2.45, HBA 6, HBD 3, PSA 84.06, QED 0.47
Compound (SMILES): Br.c1ccc2oc(SCc3cn4ccsc4n3)nc2c1
InChIKey: UTIUQVVXXKIAHM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.37, ALogP 3.83, HBA 6, HBD 0, PSA 43.33, QED 0.54
Compound (SMILES): O=C1OCCC1Sc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIKey: OUAZIUNPTUPNSM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 2.99, HBA 6, HBD 0, PSA 61.19, QED 0.52
Compound (SMILES): CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: NIOHNDKHQHVLKA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Br)cn1
InChIKey: QHXYHQDJQUOFOW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 529.4, ALogP 0.26, HBA 11, HBD 2, PSA 148.13, QED 0.38