lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1
InChIKey: KGTVGOAEWDYWLH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.26, ALogP 3.12, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: PQHSANRDKWXWOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 3.46, HBA 6, HBD 0, PSA 72.22, QED 0.55
Compound (SMILES): O=C(NCc1ccco1)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: XVGVYHSNJBVBAT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 339.18, ALogP 3.4, HBA 4, HBD 1, PSA 63.83, QED 0.93
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: RNMTZOPYJUPALP-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 468.66, ALogP 3.47, HBA 10, HBD 3, PSA 122.89, QED 0.45
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: PSCSBGILTZSGOT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 2 (S1P2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 = 9496 nM (pChEMBL 5.019999980926514)
Descriptors: MW 380.66, ALogP 6.47, HBA 2, HBD 1, PSA 42.24, QED 0.57
Compound (SMILES): O=S(=O)(NNc1nccc(C(F)(F)F)n1)c1cccc(Cl)c1Cl
InChIKey: YHJVDKQEGUEPTC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.17, ALogP 3.11, HBA 5, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: OWJRUDZQZVGTHY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 2 (S1P2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 416.35, ALogP 7.75, HBA 2, HBD 1, PSA 42.24, QED 0.46
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCc1ccc(F)cc1
InChIKey: QVKDGVISWYGGHR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 420.47, ALogP 3.48, HBA 6, HBD 2, PSA 83.98, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1
InChIKey: RKZIMYYFNIGUHQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.38, ALogP 4.32, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): c1ccc(Nc2nc(CSc3nc[nH]n3)cs2)cc1
InChIKey: WLZCMHNSPJKOQN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 289.39, ALogP 3.3, HBA 6, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): O=C(NC1CCCC1)c1ccc(CSCc2ccccc2F)o1
InChIKey: QOPVPCMUMXEWDU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.43, ALogP 4.52, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): O=C(NCc1ccccn1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: PWJDOOWACFUREA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.28, ALogP 3.08, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1O
InChIKey: QXURFQSYEYFVLP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.32, ALogP 3.81, HBA 6, HBD 2, PSA 108.85, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCc3cccs3)n2)cc1
InChIKey: RTQRFYDCTAKSJF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.38, ALogP 4.84, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): CC1(C)Cc2nc(N3CCCC3)c(C#N)cc2CO1
InChIKey: KOIYSPQCHPNVGU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.34, ALogP 2.4, HBA 4, HBD 0, PSA 49.15, QED 0.77
Compound (SMILES): O=C(NC(=S)N1CCCc2ccccc21)c1ccco1
InChIKey: YTKHZVFMCSWTMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 2.75, HBA 3, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): O=S1(=O)CC=C(CSC(=S)NC2CCS(=O)(=O)C2)C1
InChIKey: MMNRDPFBRPWSHY-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 341.5, ALogP 0.14, HBA 6, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): C=CCNC(S)=Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIKey: BZMMSFAELRGINY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.43, ALogP 2.83, HBA 4, HBD 2, PSA 63.58, QED 0.29
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cc(Cl)ccn3)cc2s1
InChIKey: NMSMPALYUGTDRO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 303.77, ALogP 3.91, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc(NC2=NCCCS2)cc1
InChIKey: XSQFTNDEPKEMJK-NYYWCZLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.33, ALogP 5.25, HBA 4, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): Cc1cc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)ccc1[N+](=O)[O-]
InChIKey: IJHHRYSWXAMHTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.46, ALogP 2.87, HBA 6, HBD 2, PSA 96.74, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2ccccc2)cc1
InChIKey: VLULHANOSKJVLK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.44, ALogP 4.99, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CCOc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1.O=C(O)C(=O)O
InChIKey: SYRGVONKNQRLRA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.59, ALogP 3.98, HBA 5, HBD 1, PSA 78.95, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C\c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: WBWFIUAVMCNYPG-FPLPWBNLSA-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 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)c1nnc(S)nc1n2CCc1ccccc1
InChIKey: IXPFPTIWZUNBFR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 320.42, ALogP 3.82, HBA 5, HBD 1, PSA 43.6, QED 0.58
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: JLHLVFFXNMQLMS-CYBMUJFWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.42, ALogP 0.43, HBA 8, HBD 0, PSA 76.38, QED 0.8
Compound (SMILES): CSc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: MYWXTSYJNKOSOK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 12410 nM (pChEMBL 4.909999847412109)
Descriptors: MW 486.53, ALogP 4.26, HBA 8, HBD 3, PSA 151, QED 0.18
Compound (SMILES): FC(F)(F)c1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: YHBFZFJWGQUQDJ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.35, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(NC(=S)N2c3ccccc3-n3cccc3[C@H]2c2cccnc2)cc(C(F)(F)F)c1
InChIKey: PAZLDCLXTQATBO-JOCHJYFZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.49, ALogP 7.22, HBA 3, HBD 1, PSA 33.09, QED 0.22
Compound (SMILES): CCNc1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: BCRGFNXWGRNAOP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.31, ALogP 1.81, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(C)c2n1
InChIKey: LOPSGWQHBGWZFR-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 311.35, ALogP 1.83, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2cccc(Br)c2)cc1
InChIKey: FVVTWSRZFZAFRF-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 440.3, ALogP 4.41, HBA 4, HBD 1, PSA 75.29, QED 0.61
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(Oc3ccccc3)nc2n1-c1ccccc1
InChIKey: MGVJVDZANDZGJJ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.45, ALogP 4.7, HBA 7, HBD 0, PSA 69.9, QED 0.44
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-QVKVAGHXSA-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 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: VRHSEEMPUUHDPH-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 462.92, ALogP 4.11, HBA 7, HBD 1, PSA 101.91, QED 0.45
Compound (SMILES): CN1C(=O)/C(=N\NC(N)=S)c2ccccc21
InChIKey: DLGSOJOOYHWROO-WQLSENKSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 234.28, ALogP 0.2, HBA 3, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: GMOSYAOWEDYGCH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.33, ALogP 3.87, HBA 6, HBD 0, PSA 94.31, QED 0.56
Compound (SMILES): C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+]
InChIKey: HHZQLQREDATOBM-OSYXCAOSSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: XKSAYSAQGBATKZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.79, ALogP 4.66, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): Cc1ccc(-c2csc(N3CCN(c4cc5c(cc4Cl)nc(C)n5CCN4CCCCC4)CC3)n2)cc1
InChIKey: PTKWYYZULQHUEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 535.16, ALogP 6.24, HBA 7, HBD 0, PSA 40.43, QED 0.29
Compound (SMILES): CCOc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1
InChIKey: YVOVEKQEJDIJAW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.3, ALogP 3.59, HBA 5, HBD 1, PSA 77.5, QED 0.78
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: LLIHEGOBMOWRBR-CBBNTYDJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.34, ALogP -0.58, HBA 6, HBD 1, PSA 96.44, QED 0.54
Compound (SMILES): CCN(CC)CCCCn1c(-c2ccccc2)nc2c(N3CCOCC3)nc(C)nc21
InChIKey: JMPRMNYBWKTFSW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.58, ALogP 3.76, HBA 7, HBD 0, PSA 59.31, QED 0.49
Compound (SMILES): COc1ccccc1[C@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: WLCPKXZWIYDVIY-FYYLOGMGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.47, ALogP 4.37, HBA 4, HBD 1, PSA 45.06, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCCCCCO)cc1)N1CCCC1
InChIKey: HHRIXZHSAXUAJX-RFBIWTDZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 503.67, ALogP 4.93, HBA 6, HBD 1, PSA 74.9, QED 0.4
Compound (SMILES): CCc1ccc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)cc1
InChIKey: BYVUQYWQDURHMD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.49, ALogP 6.5, HBA 3, HBD 1, PSA 32.59, QED 0.56
Compound (SMILES): NC(=O)c1ccc2c(O)c(O)c(-c3cc(Cl)c(N)c(Cl)c3)nc2c1
InChIKey: ZBPPGJYOWRLDBX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.19, ALogP 3.3, HBA 5, HBD 4, PSA 122.46, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(c1ccc(-c3ccccc3)cc1)C2
InChIKey: XNVYTGZYXUZZEN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.49, ALogP 3.22, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1cccc(Cl)c1
InChIKey: JWHJNIFPXZMQIW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.76, ALogP 4.07, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCCc4ccc(Cl)cc4)cc23)c1
InChIKey: GZSUHMXQXSASLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.94, ALogP 4.94, HBA 5, HBD 1, PSA 56.15, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccccc3)[nH]2)cc1OC
InChIKey: ZXKWQFKLTHVTNA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.59, ALogP 5.3, HBA 5, HBD 2, PSA 76.24, QED 0.43
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)cn1
InChIKey: NMNAVBNHUYBLJI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.46, ALogP 4.07, HBA 6, HBD 1, PSA 66.83, QED 0.57
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCN3CCCCC3)c2n1
InChIKey: PZYRJEQRRPEISX-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 418.59, ALogP 5.03, HBA 6, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: UUOVEMJSTSPPOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.44, ALogP 1.52, HBA 8, HBD 0, PSA 90.94, QED 0.68
Compound (SMILES): CCOc1ccc(-c2cn3nc(CC(C)C)sc3n2)cc1
InChIKey: CFJWROJZAKKVBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.42, ALogP 4.06, HBA 5, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: QOVNSEXMMXWUBV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.5, ALogP 2.66, HBA 8, HBD 0, PSA 90.94, QED 0.47
Compound (SMILES): CNc1nc(-c2ccccc2C)nc2ccccc12
InChIKey: PWKYRNDWRLEAPH-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 249.32, ALogP 3.65, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(Cl)cc3)c2N)cc1
InChIKey: GEJGKIADVLWLJJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.01, ALogP 3.49, HBA 9, HBD 2, PSA 133.38, QED 0.35
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2noc3c2CCCC3)c1
InChIKey: QAGKMDDEXVLZHE-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 272.3, ALogP 2.82, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(/C=C3\C(=N)N4N=C(N5CCOCC5)SC4=NC3=O)cc2)cc1
InChIKey: ZWBILOGSQSODHD-QCYUAWMTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.53, ALogP 3.12, HBA 8, HBD 1, PSA 107.65, QED 0.41
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3nc(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)c1
InChIKey: XZPVCGCFLAQQSN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 465.48, ALogP 6.63, HBA 4, HBD 2, PSA 63.25, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)o1
InChIKey: SRNJFFZNRXKBLI-RJVBPIPUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 5.53, HBA 4, HBD 2, PSA 80.57, QED 0.44
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCN3CCCCC3C)nc(C)nc21
InChIKey: GRXKIGKERWPDGZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.57, ALogP 5.03, HBA 6, HBD 1, PSA 58.87, QED 0.51
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(=O)c4ccccc4o3)sc2c1
InChIKey: CVRFECMYQCCMKW-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 352.37, ALogP 3.66, HBA 6, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c2c(C)nn(-c3cccc(F)c3)c2n1
InChIKey: GQWTVJRIVIKIIJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.39, ALogP 5.45, HBA 4, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): Cc1ccc2onc(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIKey: JZGVIZLCJMPKIF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.85, ALogP 3.68, HBA 4, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1OC(C)=O
InChIKey: DYZHVOPXDKUAEV-RNLSBSPXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 611.74, ALogP 5.76, HBA 9, HBD 0, PSA 99.55, QED 0.08
Compound (SMILES): CN(C)c1ccc(-c2cc(NCc3ccccc3)ncn2)cc1
InChIKey: IUGVBCGIEONIOR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.4, ALogP 3.82, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(CCC#N)c1=O
InChIKey: MNWNLLOAEINWDA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.29, ALogP 0.47, HBA 7, HBD 0, PSA 87.7, QED 0.8
Compound (SMILES): CCOc1ccc(C2=Nc3cc(C(C)C)ccc3NC(c3cccs3)=N2)cc1
InChIKey: OSDNWKVBPNENNY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.52, ALogP 6.22, HBA 5, HBD 1, PSA 45.98, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(C(=O)NC(C)C)C3)C2)cc1
InChIKey: BSEPYDCLNYQUCJ-HXUWFJFHSA-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 359.47, ALogP 2.74, HBA 3, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc(OC)c1
InChIKey: NSHVYBLLDKSXDM-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 417.47, ALogP 5.07, HBA 7, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: OFVLGDICTFRJMM-REQQFZRASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): Clc1ccccc1/C=C\c1ccnc2ccccc12
InChIKey: DVQQCTSFLJNTCY-KTKRTIGZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.74, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)Cn2ncc(Cl)c(Cl)c2=O)c1C
InChIKey: WBMLQXHJJFLBKV-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14080 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.24, ALogP 1.92, HBA 5, HBD 2, PSA 93.09, QED 0.83
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)c1
InChIKey: NPYJSLWQPGHSPH-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 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 361.45, ALogP 3.8, HBA 3, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): COc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: GEPNMSLRGWQWCE-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 390.42, ALogP 3.17, HBA 6, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@@H]4[C@@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: LPMXVESGRSUGHW-HPJJSBBWSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC(=O)NC(c1ccco1)c1cc(F)c2cccnc2c1O
InChIKey: KPCMLLPYYKTMMV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.29, ALogP 2.9, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: HEGGDNXVIUUHEP-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.84, ALogP 4.08, HBA 7, HBD 0, PSA 79.13, QED 0.46
Compound (SMILES): CCOc1ccc(Nc2nc(N)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: BRRVRYQHILSEMW-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 373.87, ALogP 4.75, HBA 6, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc2N)cc1
InChIKey: VYIICULSUIWBRF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 510.56, ALogP 4.76, HBA 7, HBD 2, PSA 115.04, QED 0.35
Compound (SMILES): Cc1cc(C)c(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)c(C)c1
InChIKey: VWRJUFBINLGXAI-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 4.21, HBA 4, HBD 1, PSA 55.51, QED 0.58
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)OC
InChIKey: MRMGKBRVRGAPJO-BXRPMBOUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 509.6, ALogP 4.91, HBA 8, HBD 0, PSA 84.81, QED 0.16
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/NC(=O)OCc4ccccc4)[C@@H]3CC[C@@H]2C1=O
InChIKey: VJCZLLRNPBIBHP-DERWTVSRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.57, ALogP 2.78, HBA 7, HBD 3, PSA 128.53, QED 0.42
Compound (SMILES): O=c1c(O)cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c12
InChIKey: IPMYMEWFZKHGAX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 564.5, ALogP 2.21, HBA 12, HBD 9, PSA 217.6, QED 0.16
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: GGVVLCJWEWQFSB-CYBMUJFWSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.35, ALogP 2.32, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(CCc4ccccc4)c3n2)cc1
InChIKey: REUXTPXUNKRNLX-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.4, ALogP 3.23, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): CC1(C)C(=O)C=C[C@]2(C)C1CC(=O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)OC(=O)C3O[C@@]321
InChIKey: PMISPNORJONCHB-AEPKPGLBSA-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 438.52, ALogP 4.2, HBA 6, HBD 0, PSA 86.11, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(=O)c3ccccc3)C(c3ccccc3)[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1
InChIKey: VCZVMKCTCKKSFU-XPIBNOAHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 642.71, ALogP 5.32, HBA 8, HBD 1, PSA 113.45, QED 0.16
Compound (SMILES): Cc1cccc2c3nc4ccccc4nc3n(C)c12
InChIKey: MHGOQFOGBFURFZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 247.3, ALogP 3.58, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): CC(=O)/C=C1\C(=O)N(C)c2ccccc21
InChIKey: CZKBLHCEDVWPRN-YFHOEESVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 201.22, ALogP 1.64, HBA 2, HBD 0, PSA 37.38, QED 0.65