lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc(NC(=O)CC(C)C)c2cc3cccc(C)c3nc21
InChIKey: GVXLGJBOVUBGCX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.4, ALogP 3.9, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CSc1ncccc1C(=O)N1CCCC(Nc2ccc(C)c(C)c2)C1
InChIKey: DPISPLDZLYYNTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.51, ALogP 4.14, HBA 4, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1
InChIKey: XJGZGUSMZSXHJI-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 354.58, ALogP 5.87, HBA 0, HBD 0, PSA 7.76, QED 0.31
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: PWEANQDCWYXVGC-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: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.59, ALogP 3.93, HBA 7, HBD 0, PSA 66.4, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: LQWOHNSTBZATKQ-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: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 486.64, ALogP 5.11, HBA 5, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc2c(Cl)cccc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: PYPRDSAGLOREJN-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: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2008.7 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.07, ALogP 5.68, HBA 6, HBD 0, PSA 66.4, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccco4)nc4ccccc34)CC2)cc1
InChIKey: MEHPVMZEINOZPQ-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: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1006.7 nM (pChEMBL 6)
Descriptors: MW 434.52, ALogP 3.71, HBA 6, HBD 0, PSA 79.54, QED 0.49
Compound (SMILES): CC1CCN(C(=O)C(C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: FEWIZARYAYSELW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1469, 1572, 1570 ]
Measurement: Potency = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 398.44, ALogP 1.8, HBA 7, HBD 0, PSA 123.89, QED 0.42
Compound (SMILES): Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCCc3ccccc3)c(=O)c21
InChIKey: AGYIPXDFHUGRJI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.57, ALogP 4.46, HBA 5, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@H]2C(=O)CO
InChIKey: ZESRJSPZRDMNHY-ZTEVBBAKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.47, ALogP 3.7, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)cc1
InChIKey: WRQMJEWVESRQSM-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 411.91, ALogP 4.89, HBA 5, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ccccc5OC)CC4)c3c2=O)cc1OC
InChIKey: VVQFXLFBZKYSAF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 613.72, ALogP 2.94, HBA 11, HBD 1, PSA 132.3, QED 0.3
Compound (SMILES): Cc1cc(COC(=O)C2N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2(C)C)on1
InChIKey: UEJNOCLDNYFYCC-IRQCGSAXSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.5, ALogP 1.65, HBA 8, HBD 1, PSA 110.97, QED 0.51
Compound (SMILES): CC(C)OCC(O)CN1CCNCC1.Cl
InChIKey: YQEVBRLRUNPKCH-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 202.3, ALogP -0.32, HBA 4, HBD 2, PSA 44.73, QED 0.64
Compound (SMILES): Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1
InChIKey: SKZUFMZSQVXPKH-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 319.41, ALogP 3.62, HBA 5, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): c1ccc(-c2cc(-c3nn4c(-c5ccco5)nnc4s3)c3ccccc3n2)cc1
InChIKey: FYLGVESHFVBZFJ-UHFFFAOYSA-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 395.45, ALogP 5.33, HBA 7, HBD 0, PSA 69.11, QED 0.41
Compound (SMILES): CCOCCN(C=O)c1cccc(OC)c1
InChIKey: STDFVIFRMAOBDV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 223.27, ALogP 1.69, HBA 3, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C
InChIKey: DHDHZKHTNUDMEA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.45, ALogP 2.83, HBA 2, HBD 0, PSA 9.03, QED 0.4
Compound (SMILES): Clc1cncc(Cl)c1N/N=C/c1ccccc1
InChIKey: JWIPXTDDDCERBN-OMCISZLKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.13, ALogP 3.83, HBA 3, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)N2CC(=O)Nc3ccc(C)cc3C2c2ccc(F)cc2)cc1OCC
InChIKey: MOJZWJQPUGFTIC-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 462.52, ALogP 5.12, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCCC2)C1
InChIKey: KQCIZPUDLOHUJC-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 396.56, ALogP 2.28, HBA 5, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCOCC1
InChIKey: BLJZHAMNNBKKPZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 239.7, ALogP 1.74, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCOc1ccc(-c2noc(O)n2)cc1
InChIKey: MZNVNPKSTAHNAK-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 206.2, ALogP 1.84, HBA 5, HBD 1, PSA 68.38, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1C
InChIKey: XPTHLOMJOBLAAH-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 465.58, ALogP 2.95, HBA 8, HBD 1, PSA 103.34, QED 0.48
Compound (SMILES): O=C(NCCCCCNC(=O)c1ccco1)c1ccco1
InChIKey: XZBLVQPBIJKLOQ-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 2.2, HBA 4, HBD 2, PSA 84.48, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC
InChIKey: ZHLKRDRONYCRGM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.57, ALogP 1.64, HBA 6, HBD 2, PSA 114.04, QED 0.54
Compound (SMILES): Cc1ccc(-c2csc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)n2)cc1
InChIKey: LJRGTXHAUOWMBA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 374.44, ALogP 4.1, HBA 6, HBD 0, PSA 90.17, QED 0.51
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccccc1)c1ccc(Br)cn1
InChIKey: JSFKWPGDWYVELH-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: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 5793.5 nM (pChEMBL 5.239999771118164)
Descriptors: MW 487.47, ALogP 4.06, HBA 4, HBD 3, PSA 68.87, QED 0.28
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: VTJHPUWDJYZPBC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.4, ALogP 2.82, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C)c1ccccc12
InChIKey: NJMKGGZSPDALAL-QFIPXVFZSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 396.44, ALogP 2.45, HBA 6, HBD 1, PSA 98.93, QED 0.62
Compound (SMILES): CN1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1.Cl
InChIKey: QTKDJRXONAIJON-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.43, ALogP 1.61, HBA 6, HBD 2, PSA 93.89, QED 0.85
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)o3)s2)o1
InChIKey: GHGTXWUTPYFTED-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.5, ALogP 3.88, HBA 11, HBD 0, PSA 104.66, QED 0.39
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)C(O)=C3O
InChIKey: PURXKBCCQCOVPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.22, ALogP 2.5, HBA 4, HBD 2, PSA 66.24, QED 0.71
Compound (SMILES): CCOc1cc(C(=O)Nc2cccc(OCC(=O)N3CCOCC3)c2)cc(OCC)c1OCC
InChIKey: RWPTVPUGPZBSCI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 472.54, ALogP 3.37, HBA 7, HBD 1, PSA 95.56, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(F)cc2)c1
InChIKey: HXEIVHVEAOUXPN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.42, ALogP 4.09, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N4CCCCC4)c(=O)c32)c1
InChIKey: BZQRKZCGEHOZOJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.54, ALogP 4.03, HBA 5, HBD 0, PSA 60.13, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(c2ccccc2)C3)cc1
InChIKey: WFTVUGVHPITTCI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.44, ALogP 3.44, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc(CCC(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1
InChIKey: AGYMSAZBOVPBOR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.45, ALogP 3.49, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CN1CC(O)C2=CC(=O)C(=O)C=C21
InChIKey: RPHLQSHHTJORHI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 179.17, ALogP -0.75, HBA 4, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): N#Cc1ccc(NC(=O)C2=COCCO2)cc1
InChIKey: JUEKNNQELUXZIU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 230.22, ALogP 1.38, HBA 4, HBD 1, PSA 71.35, QED 0.83
Compound (SMILES): Cc1cccc(CNC(=O)c2ccc3oc(=O)n(Cc4ccccc4)c3c2)c1
InChIKey: SFCDJXBYBQCUSY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.42, ALogP 3.88, HBA 4, HBD 1, PSA 64.24, QED 0.58
Compound (SMILES): CCCN(CCC)CCNC(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O
InChIKey: NEDNIUCEWMTMQL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.5, ALogP 2.42, HBA 5, HBD 2, PSA 83.02, QED 0.59
Compound (SMILES): Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BRSNNJIJEZWSBU-MZXFEWSRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.43, ALogP 0.22, HBA 12, HBD 4, PSA 182.68, QED 0.18
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3nc(O)cc(O)c3s2)ccc1Br
InChIKey: MYBAQEIMUNHDBW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.32, ALogP 3.9, HBA 7, HBD 3, PSA 95.34, QED 0.55
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)NCc3noc4ccc(C)cc34)CC2)c1
InChIKey: ICQZGQOSYCIPTD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.48, ALogP 3.78, HBA 4, HBD 1, PSA 61.61, QED 0.75
Compound (SMILES): Cc1c(NC(=O)COC(=O)/C=C/c2ccccc2Br)c(=O)n(-c2ccccc2)n1C
InChIKey: IGDAHXZPYDESRU-OUKQBFOZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.32, ALogP 3.44, HBA 6, HBD 1, PSA 82.33, QED 0.44
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(C4CC4)c3n2)c1
InChIKey: OOIMBUGHJJBQPV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.43, ALogP 3.94, HBA 7, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): CNc1ccc(-c2nc(-c3ccco3)no2)cc1[N+](=O)[O-]
InChIKey: KMHHLZFXFZHTAD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.25, ALogP 2.95, HBA 7, HBD 1, PSA 107.23, QED 0.58
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)COc2cccc(C)c2)s1
InChIKey: KPOQKLSVUPKFIE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.53, ALogP 3.08, HBA 7, HBD 1, PSA 101.49, QED 0.55
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: JUYPLRXOUNNLSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.37, ALogP 2.97, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CCn1c(CCC(=O)N(C)CC(=O)Nc2cccc(F)c2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: KMXKUIUMXWNNSV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 489.57, ALogP 2.48, HBA 6, HBD 1, PSA 104.61, QED 0.5
Compound (SMILES): COc1cccc(CCNC(=O)COc2cccc3c2OC(C)(C)C3)c1
InChIKey: YVZORSLKLYLQEG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.43, ALogP 3.15, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): CCN1CCc2nc3sc(C(=O)Nc4ccccc4OC(F)(F)F)c(N)c3cc2C1
InChIKey: POOWTMLWOMWRTI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.46, ALogP 4.41, HBA 6, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): NCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12
InChIKey: ZPKMAEIACURLLY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 305.21, ALogP 4.57, HBA 1, HBD 2, PSA 41.81, QED 0.73
Compound (SMILES): CCCCn1nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1=O
InChIKey: NDSZMCLZMTXIAQ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 424.42, ALogP 3.15, HBA 6, HBD 1, PSA 76.46, QED 0.77
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccccc2)N2CCN(c3ccccc3)CC2)c1=O
InChIKey: YXCZYODVBURRKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.55, ALogP 3.42, HBA 6, HBD 1, PSA 57.94, QED 0.62
Compound (SMILES): COc1ccc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1
InChIKey: RDPBTHBEJXITCT-NRFANRHFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.4, ALogP 2.44, HBA 7, HBD 2, PSA 115.68, QED 0.75
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C
InChIKey: XMZWHAOTROOYRQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.96, ALogP 4.05, HBA 4, HBD 1, PSA 65.64, QED 0.7
Compound (SMILES): CCC(O)(C(=O)Nc1ccccc1C(F)(F)F)c1ccccc1OC
InChIKey: WUDSYGGNVVFBAW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.34, ALogP 3.95, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1cccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccs2)c1
InChIKey: QDBOXTJHGHVDRG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.43, ALogP 3.91, HBA 8, HBD 1, PSA 82.18, QED 0.55
Compound (SMILES): COc1ccc(CNc2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)cc1
InChIKey: DTBAXTFELVMNHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.45, ALogP 5.31, HBA 7, HBD 1, PSA 93.45, QED 0.42
Compound (SMILES): Cc1ccccc1-c1nnc(SCC(=O)N2CCCCC2)o1
InChIKey: JRBNVDOFOHIVAS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.41, ALogP 3.15, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): Fc1ccc(-c2noc3ncnc(N4CCCCC4)c23)cc1
InChIKey: WWUQAOIHNDBNOL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.32, ALogP 3.41, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): Cn1cc(CCCC(=O)NCc2cccc(Br)c2)c2ccccc21
InChIKey: UZLKQUYQQABCIQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.31, ALogP 4.58, HBA 2, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): CC[C@H](C)C(N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1
InChIKey: YFSJEWWJVAMBSR-RJXBTYEGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.43, ALogP -0.83, HBA 7, HBD 3, PSA 132.16, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)cc1
InChIKey: WFPJSIHVTBTNLU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.39, ALogP 3.56, HBA 5, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): COCCCNC(=O)Cc1c(C)c2c(cc(C)c3c(C(C)(C)C)coc32)oc1=O
InChIKey: KDJDBWWVWRZTMC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.49, ALogP 4.15, HBA 5, HBD 1, PSA 81.68, QED 0.5
Compound (SMILES): COc1ccc(-c2nc3nc(C)cc(Nc4ccc(C(C)=O)cc4)n3n2)cc1
InChIKey: FMNVWPNVZLXCRW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.42, ALogP 4.05, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): CN(C(=O)CSc1nnc(-c2ccccc2F)o1)C1CCCCC1
InChIKey: VVAURPYZJUQDPR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.43, ALogP 3.76, HBA 5, HBD 0, PSA 59.23, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4cccc(NS(C)(=O)=O)c4)nc4ccccc34)c2c1
InChIKey: XIIOZBGFXMOHDU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.59, ALogP 4.81, HBA 6, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2snnc2c1
InChIKey: CNQARZPZTPBGMS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.75, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CCCCC2)c1
InChIKey: SUYVFMOELJVXTA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.46, ALogP 5.21, HBA 4, HBD 2, PSA 80.57, QED 0.62
Compound (SMILES): Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCc4ccccc4)ccc23)cc1
InChIKey: DWKBKUNIDLQDHN-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 425.56, ALogP 5.89, HBA 4, HBD 1, PSA 46.4, QED 0.35
Compound (SMILES): CCn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O
InChIKey: RJCIRPVSLBLECQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.43, ALogP 3.27, HBA 5, HBD 1, PSA 67.23, QED 0.77
Compound (SMILES): CCC(C)(C)C(=O)O[C@@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-VPFVRSNTSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CTRCZXQLOLXCPU-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.55, ALogP 3.39, HBA 6, HBD 1, PSA 66.93, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(-c3noc(C)n3)c2)cc1
InChIKey: WLHFZHQCSIEOOQ-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 324.34, ALogP 3.7, HBA 5, HBD 2, PSA 89.28, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1sc2nc(-c3ccc(F)cc3)cn2c1C
InChIKey: IUGXHFHTBYRTGQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.46, ALogP 5.08, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3C)n2)c1
InChIKey: LTPZBWSCGLJMDW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.45, ALogP 4.7, HBA 5, HBD 1, PSA 76.88, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: FEBMFJCPJZZKAL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.98, QED 0.49
Compound (SMILES): CN(C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1ccccc1F
InChIKey: DXMFRXXETMAVSZ-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 422.51, ALogP 3.57, HBA 6, HBD 0, PSA 67.15, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NC(C)C)c2=O)CC1
InChIKey: UKALQCPWKJISFB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.64, ALogP 2.72, HBA 7, HBD 2, PSA 102.2, QED 0.58
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cnc(OC)nc32)cc1
InChIKey: OCWKNQRZEXRIDS-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.36, ALogP 3, HBA 7, HBD 0, PSA 79.13, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3nc(Cl)c(Cl)nc3c2)CC1
InChIKey: KTDYZLMKUVSAQZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 545.43, ALogP 2.4, HBA 8, HBD 0, PSA 119, QED 0.49