lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1
InChIKey: QNPKVRVAPYHLSR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.33, ALogP 1.69, HBA 7, HBD 1, PSA 96.49, QED 0.79
Compound (SMILES): CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(C)c2n1
InChIKey: VBDRRLJOHZGXJR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.31, ALogP 1.46, HBA 7, HBD 0, PSA 69.9, QED 0.71
Compound (SMILES): CN(C)CCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIKey: CIEKTKINHWNZHL-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 424.55, ALogP 0.74, HBA 6, HBD 2, PSA 80.81, QED 0.61
Compound (SMILES): COC(=O)c1cnn(-c2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2)c1N
InChIKey: QWCDTDFUHNASGV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.39, ALogP 2.7, HBA 7, HBD 2, PSA 116.31, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1
InChIKey: KKUSWRARLKXFKE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.48, ALogP 3.78, HBA 4, HBD 1, PSA 59.06, QED 0.71
Compound (SMILES): O=C1Nc2ccccc2Oc2cc(Oc3ccccc3)ccc21
InChIKey: TZHIGUDUJASGOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.32, ALogP 4.84, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C(/C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)cc1
InChIKey: PGRRTBBCJSVBQG-PPZAUJMSSA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 727.85, ALogP 7.99, HBA 9, HBD 0, PSA 94.04, QED 0.04
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIKey: CCTSFIUDZXWNPO-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 329.42, ALogP 4.06, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cncnc32)cc1
InChIKey: BTBCBMIQAPKTHX-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 330.35, ALogP 2.85, HBA 6, HBD 0, PSA 69.9, QED 0.58
Compound (SMILES): O=c1c(O)c(Br)ccc2c(Br)c(O)c(O)c(O)c12
InChIKey: FECIQGUYMDSZTE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.97, ALogP 2.55, HBA 5, HBD 4, PSA 97.99, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1
InChIKey: JWNVLOGNDHFCRH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Stabilization of SMURF1 (unknown origin) assessed as decrease in auto-ubiquitination by measuring increase in protein level by cell-based assay
Measurement: EC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 404.43, ALogP 3.4, HBA 7, HBD 1, PSA 91.29, QED 0.55
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: LRWRULJRKDIYGQ-BWCIEUAASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.36, ALogP 0.17, HBA 7, HBD 1, PSA 105.67, QED 0.57
Compound (SMILES): CCCCCCC1Cc2cc(OC)c(OC)cc2C(C(C(=O)OCC)C(=O)OCC)O1
InChIKey: CPAPFBUNJBHHMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.55, ALogP 4.4, HBA 7, HBD 0, PSA 80.29, QED 0.27
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccco1)c1ccc(C(=O)OC)cc1
InChIKey: VCRLEIBLXCVAPW-CXUHLZMHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.46, ALogP 5.06, HBA 4, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): Cc1ccc(/N=N\c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: SMQYMAVYZRHNIE-HNENSFHCSA-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 342.38, ALogP 4.52, HBA 5, HBD 2, PSA 99.32, QED 0.54
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3n2)CC1
InChIKey: UQBQZQCCEDCSSI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.83, ALogP 5.35, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N(C)c4ccccc4)sc3c2)cc1
InChIKey: VDDIQTVXPZKDDH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.61, ALogP 5.7, HBA 6, HBD 1, PSA 71.53, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: QQVTVDSTXAIPGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.93, ALogP 5.62, HBA 4, HBD 2, PSA 63.13, QED 0.44
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1
InChIKey: MVGAIHMNOMLJNX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 366.47, ALogP 2.36, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccco3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: PLKUHMAFXYMQDZ-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 347.37, ALogP 4.42, HBA 6, HBD 1, PSA 60.93, QED 0.59
Compound (SMILES): CC[C@@H](CCC=C(C)C)C(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: DXQLPZFVWKEURV-NRFANRHFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.49, ALogP 5.99, HBA 1, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1Cl
InChIKey: YCRJRKZLFQPWKH-VQHVLOKHSA-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 306.19, ALogP 4.95, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C
InChIKey: FNUBPCQDJJOKAG-UMOIAUBUSA-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 402.49, ALogP 3.46, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(NS(C)(=O)=O)c4)n3)c2c1
InChIKey: CHFAKDLEJQNOSM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.53, ALogP 3.66, HBA 6, HBD 3, PSA 109, QED 0.39
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3
InChIKey: ZUCVESYQEDIVCS-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 411.48, ALogP 3.53, HBA 7, HBD 1, PSA 90.29, QED 0.66
Compound (SMILES): Oc1cc(NCc2ccccc2)cc2cccnc12
InChIKey: AXBQZZGSZMQBBY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)cc1Cl
InChIKey: TTYZDMNZYJJHMB-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 561.94, ALogP 3.29, HBA 11, HBD 1, PSA 139.71, QED 0.32
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1
InChIKey: KELDEYKYJNMKCP-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 338.35, ALogP 1.97, HBA 7, HBD 0, PSA 87.7, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: FNXQRPGSECMXAM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.9, ALogP 4.34, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4cccc(-c5cnnc(O)c5)c4)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C(F)(F)F
InChIKey: PXVIREXFTYTKOW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 572.55, ALogP 6.18, HBA 7, HBD 3, PSA 122.03, QED 0.22
Compound (SMILES): Fc1ccc(-n2ncc3c(N4CCCCCC4)ncnc32)cc1
InChIKey: DFHLSZNIMJRCJA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.36, ALogP 3.34, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3cc(NC(=O)COc4ccc(C)c(C)c4)ccc3Cl)oc2c1
InChIKey: ZUXVGSYDGIUNHS-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 420.9, ALogP 6.09, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2cccnc2)ncn1
InChIKey: JUADRHVNYARMHR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 2.77, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)N2CCCCC2)cc1
InChIKey: HXCSTHZIHWOGEA-HJOGWXRNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.51, ALogP 4.76, HBA 5, HBD 0, PSA 57.23, QED 0.63
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N4CCOCC4)c3c2)cc1
InChIKey: OQQVVKFFIXMMMC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.43, ALogP 2.84, HBA 5, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)NCc3ccccc3Cl)o2)cc1
InChIKey: YVXMNHCWAUMPGN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.89, ALogP 4.2, HBA 6, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): C=CCn1c2ccccc2c(=O)c2cc(C#CC3(O)CCCCC3)ccc21
InChIKey: CELSLFYNSSTHNK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.45, ALogP 4.39, HBA 3, HBD 1, PSA 42.23, QED 0.42
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)cc1
InChIKey: PFJINDAEWPFQHM-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 433.56, ALogP 3.93, HBA 7, HBD 3, PSA 113.08, QED 0.35
Compound (SMILES): CCOCCCNC(=O)c1c(NC(=O)Cc2coc3ccc(C)cc23)sc2c1CCC2
InChIKey: OWBIQWCJPVCSNJ-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 440.57, ALogP 4.63, HBA 5, HBD 2, PSA 80.57, QED 0.48
Compound (SMILES): COc1ccccc1-c1nc(N(C)C)c2ccccc2n1
InChIKey: CQEGXYQXKIAAGG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): Cc1cc(OCC(=O)N2CCC[C@@H]2C(=O)O)c2c(C)c(C)c(=O)oc2c1
InChIKey: QHINZRLGOWBIBL-CYBMUJFWSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 14837 nM (pChEMBL 4.829999923706055)
Descriptors: MW 359.38, ALogP 2.17, HBA 5, HBD 1, PSA 97.05, QED 0.84
Compound (SMILES): CCC12C=C(/C=C/c3ccccc3)C(CC)(C1)C(c1ccccc1)CC2=O
InChIKey: NLQQTNRSVHYIMW-FOCLMDBBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.51, ALogP 6.58, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: KEOSJTIYNSQYET-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 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CSc1ccc(-c2nc3cccc(C)n3c2Nc2ccc(Cl)cc2)cc1
InChIKey: OXSMCUAZKBOITH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.92, ALogP 6.43, HBA 4, HBD 1, PSA 29.33, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NYLVPTDMNUJYBK-ARROIKNCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 595.7, ALogP 4.71, HBA 7, HBD 0, PSA 94.22, QED 0.27
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: NJVXCUNNOIMBKK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.37, ALogP 4.26, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccccc3)c2n1
InChIKey: FSRRTWYIVWRRPL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.33, ALogP 3.13, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: NZBVKJCMAJMRPU-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 322.42, ALogP 2.28, HBA 5, HBD 1, PSA 66.71, QED 0.8
Compound (SMILES): CC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIKey: NRLMIGRDOXVGJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.47, ALogP 5.16, HBA 2, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2cc(Nc3ccc(F)cc3)ncn2)cc1
InChIKey: ODQQNYDWMAZGAB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.36, ALogP 4.09, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)c1
InChIKey: HCYRDGALELYHEV-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 407.52, ALogP 4.13, HBA 5, HBD 2, PSA 71.3, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: PHJLFHTWJJRSCL-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 375.43, ALogP 3.47, HBA 6, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: NDJZKBQXASXVAS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.38, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nccc(NCc3ccccc3)n2)cc1
InChIKey: JCGWVOTYYIJKPE-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 332.41, ALogP 3.46, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1
InChIKey: YRGWUMBRZPBXMH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.42, ALogP 5.82, HBA 4, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(-c3ccccc3)c2=O)cc1
InChIKey: MOGPRSMSEDMCRT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.47, ALogP 2.26, HBA 8, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2cccc(OC)c2)cc1
InChIKey: NMGXZYUYMYVGRC-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 443.46, ALogP 4.6, HBA 6, HBD 1, PSA 97.66, QED 0.44
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: RKSIWXJBKKOWCF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 3.68, HBA 6, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): CCOc1cccc(C(=O)Nc2c(C(=O)c3ccc(OC)cc3)oc3ccccc23)c1
InChIKey: TUIGYYULAYBJHW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.45, ALogP 5.32, HBA 5, HBD 1, PSA 77.77, QED 0.41
Compound (SMILES): CCOC(=O)c1c(Oc2ccc(OC)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: XZRMCMVVOPNGTB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 426.47, ALogP 5.79, HBA 6, HBD 0, PSA 70.54, QED 0.35
Compound (SMILES): Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1cccc(F)c1
InChIKey: CISGRICWCXZCQF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.36, ALogP 2.07, HBA 7, HBD 2, PSA 104.29, QED 0.73
Compound (SMILES): CC12C=C(/C=C/C=C/c3ccco3)C(C)(C1)C(/C=C/c1ccco1)CC2=O
InChIKey: UQMOFGNDJAVHLT-PCOYTALMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.45, ALogP 6.09, HBA 3, HBD 0, PSA 43.35, QED 0.61
Compound (SMILES): Clc1cccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)c1Cl.[Cl-]
InChIKey: UOJIINSMTDWMRS-UHFFFAOYSA-M
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.33, ALogP 6.14, HBA 3, HBD 1, PSA 28.8, QED 0.42
Compound (SMILES): Cc1cc2nc(-c3cccnc3O)[nH]c2cc1C
InChIKey: RFHFUGMAUREQBB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.28, ALogP 2.95, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): N[C@H](C(=O)O)C1[C@H](C(=O)O)[C@H]1C(=O)O
InChIKey: MATPZHBYOVDBLI-HZLVTQRSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 203.15, ALogP -1.57, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cc(Br)ccc1O
InChIKey: MBHSDKKCDSFGHM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 536.35, ALogP 4.49, HBA 7, HBD 2, PSA 109.25, QED 0.36
Compound (SMILES): COc1ccccc1CN1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: QTSXEDWCJYLEDL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 486.46, ALogP 5.47, HBA 3, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)cc3)c2C)cc1
InChIKey: LUDQZAUOJMBLDI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.55, ALogP 5.43, HBA 5, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-QWRGUYRKSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Compound was evaluated for the inhibition of adenosine deaminase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccc(F)cc1F
InChIKey: SDRZUAWVQCOUGK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.41, ALogP 3.09, HBA 6, HBD 2, PSA 92.15, QED 0.49
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: KUVIUCONEVBFLW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.39, ALogP 3.16, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): CN1C(=O)N(C)C2=NNC=NC2(O)C1=O
InChIKey: PFKYMKKJQQXSGH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 211.18, ALogP -1.86, HBA 6, HBD 2, PSA 97.6, QED 0.49
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: ATLUBHLMMRLNMT-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.4, ALogP 2.75, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COC(=O)c1ccc(C#CC(NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: WTVGFQYPMZWXAL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.49, ALogP 5.08, HBA 3, HBD 1, PSA 55.4, QED 0.25
Compound (SMILES): O=c1c2ccccc2nc(/C=C\c2cccc(Br)c2)n1-c1ccc(O)cc1
InChIKey: XWPFAKLRZIYFKY-JYRVWZFOSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.28, ALogP 5.02, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2s1
InChIKey: CTNPSUFVPNXFLF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.57, ALogP 4.97, HBA 7, HBD 1, PSA 89.77, QED 0.41
Compound (SMILES): COC(=O)CC1C(C)(C)C(OC(C)=O)C2[C@H](OC(C)=O)[C@]34O[C@]2(O)[C@]1(C)C3CC[C@]1(C)C4=CC(=O)OC1c1ccoc1
InChIKey: AOUYWWJPLUTFAB-JOXYPDDASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 586.63, ALogP 3.4, HBA 11, HBD 1, PSA 147.8, QED 0.4
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N(C)C)nc32)c1
InChIKey: FNIXDKAFGBRKKO-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 325.37, ALogP 1.62, HBA 7, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccccc23)cc1
InChIKey: SWCTWCFIXISUJV-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 418.52, ALogP 5.52, HBA 5, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: QUFRAKZTKBPFBU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.58, ALogP 5.13, HBA 4, HBD 1, PSA 63.24, QED 0.54
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCCc4nc(C)c(C)cc43)[C@@H]2O)c1
InChIKey: AOAWANZBETVPQK-OLONBWAZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 531.65, ALogP 5.16, HBA 8, HBD 1, PSA 85.64, QED 0.42
Compound (SMILES): Cc1ccc(OCCn2c(CNc3cccc(C)c3)nc3ccccc32)cc1
InChIKey: GVNHEPZFPLRJCQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.48, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.48
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1
InChIKey: ZHRWTGQQFIGOKS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.5, ALogP 4.7, HBA 6, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: QYAYPRNHYJPSRG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.57, ALogP 4.39, HBA 5, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3C)ncn2)c(OC)c1
InChIKey: DBZUUAZUDSUCCS-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.41, ALogP 4.08, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NC3CCN(Cc4ccccc4)C3)nc(C)nc21
InChIKey: NVWOKJJKHBGSCM-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 444.56, ALogP 5.04, HBA 6, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIKey: MDGSCHASRJOGBG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.36, ALogP 1.03, HBA 7, HBD 0, PSA 73.02, QED 0.68
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: OJDAIGZSBBSKGY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.43, ALogP 3.39, HBA 8, HBD 1, PSA 91.16, QED 0.49