lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(N)Oc2c(c(O)nc3ccccc23)C1c1ccccc1
InChIKey: WIQAAFXWVGRNLM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.39, ALogP 3.2, HBA 6, HBD 2, PSA 94.67, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: UOLMEBHCTPHAQO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.49, ALogP 2.57, HBA 5, HBD 1, PSA 92.09, QED 0.6
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC
InChIKey: MVOUIYUWRXPNKD-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 297.38, ALogP 1.72, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCC2
InChIKey: NFCXBJTVQVOXRL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.87, ALogP 4.71, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(O)=C1C(c1ccco1)N2
InChIKey: HAWULUXWQDUBDE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.44, ALogP 5.75, HBA 5, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)CCN2CCC(O)(c3ccccc3)CC2)cc1
InChIKey: NQXORRYTBQAKSN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.49, ALogP 2.75, HBA 4, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: VDOCIOMUEFBNRX-XJPBFQKESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP -0.64, HBA 6, HBD 6, PSA 131.59, QED 0.3
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1
InChIKey: XTYFTJWGDHVCNO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.54, ALogP 1.96, HBA 6, HBD 2, PSA 108.72, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(N)cc2Cl)CC1.Cl
InChIKey: OGALTJHGPZGBRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.72, ALogP 1.67, HBA 3, HBD 1, PSA 32.5, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1Cl
InChIKey: QQCUOJUVUBVZES-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.76, ALogP 4.45, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(C)c(OCCCCn2ccnc2)c1
InChIKey: MOWXKVLGLKIYPZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.34, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): O=c1oc(CCCO)cc2ccc(/C=C/c3cccc([N+](=O)[O-])c3)cc12
InChIKey: YBNGZJJWQJREJV-VOTSOKGWSA-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 351.36, ALogP 3.8, HBA 5, HBD 1, PSA 93.58, QED 0.41
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccc(O)c(OC)c1)NCC2
InChIKey: FIOGILVMPYJRHT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.42, ALogP 3.43, HBA 5, HBD 2, PSA 59.95, QED 0.84
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: WRXLZVHQGNVPNO-SVUQCBNGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.62, ALogP 6.64, HBA 3, HBD 0, PSA 39.92, QED 0.33
Compound (SMILES): CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=N
InChIKey: UHMGUMDYSUGSAD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.47, ALogP 2.43, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): Cc1ccccc1CSc1ccc(-c2ccc3c(c2)OCO3)nn1
InChIKey: NIKJAKCKBNRSGG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.42, ALogP 4.47, HBA 5, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): CNC(C)[C@@H](O)c1ccccc1.Cl
InChIKey: BALXUFOVQVENIU-JDXSOMNQSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIKey: UNBNOMFPCSJYCM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 467.57, ALogP 4.77, HBA 5, HBD 1, PSA 72.16, QED 0.46
Compound (SMILES): CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: VZHSXXUPQZBDOT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.53, ALogP 2.88, HBA 5, HBD 1, PSA 57.58, QED 0.65
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: IXCLSMGDZDOYEU-BQYQJAHWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.36, ALogP 1.05, HBA 4, HBD 2, PSA 103.78, QED 0.79
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OCC(C)=O)c12
InChIKey: KQNCVNIFIPRSBQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.29, ALogP 2.63, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): CCC(c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: HMJGRQBFWNTGGS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.41, ALogP 0.82, HBA 8, HBD 0, PSA 89.52, QED 0.73
Compound (SMILES): COC(=O)/C=C1/N=C(Nc2nc(C)cc(C)n2)N(c2ccccc2)C1=O
InChIKey: PHGNDLWFBPEKOC-GXDHUFHOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 351.37, ALogP 1.97, HBA 7, HBD 1, PSA 96.78, QED 0.67
Compound (SMILES): CCN(CC)CCCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIKey: FBARBMLOSFUPQA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.46, ALogP 2.58, HBA 6, HBD 1, PSA 67.33, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Cc2nnc(C)s2)cc1
InChIKey: WHIIUCBIAWHMRH-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 232.31, ALogP 2.58, HBA 4, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(C)c(O)n2)sc(C)c1C
InChIKey: RQCACULQNOAZMW-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 368.44, ALogP 2.08, HBA 9, HBD 2, PSA 114.3, QED 0.61
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2
InChIKey: VRSUOOLQMIYUQP-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 497.52, ALogP 5.21, HBA 8, HBD 1, PSA 94.32, QED 0.28
Compound (SMILES): CCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)NCCc2ccc(OC)c(OC)c2)c1=O
InChIKey: JKLCPGZBPNOZDV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 510.59, ALogP 1.85, HBA 8, HBD 2, PSA 120.66, QED 0.34
Compound (SMILES): S=C(c1cn(Cc2ccc(Br)cc2)c2ccccc12)N1CCOCC1
InChIKey: MTXQBYUADYLVCO-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 415.36, ALogP 4.46, HBA 3, HBD 0, PSA 17.4, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)cc1OC
InChIKey: WBCRSOJRMFSIFO-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 411.52, ALogP 2.05, HBA 5, HBD 1, PSA 88.18, QED 0.8
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1
InChIKey: PHUNLCGMTJSNAB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.4, ALogP 3.96, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): CC(C)(C)C1CCc2c(C(=O)NNC(=O)CCC(=O)O)csc2C1
InChIKey: UQLRJMPIJLAPPH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.46, ALogP 2.52, HBA 4, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: HOVOSQGINWPYJW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.33, ALogP 2.86, HBA 7, HBD 1, PSA 73.85, QED 0.5
Compound (SMILES): Cc1cccc(C2N=C(N)Nc3nc4ccccc4n32)c1
InChIKey: WFAMZPJWXIREJC-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 277.33, ALogP 2.63, HBA 5, HBD 2, PSA 68.23, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: JYOPBQURUBDKLK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 531.63, ALogP 4.36, HBA 5, HBD 2, PSA 112.65, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccco4)cc3s2)c1
InChIKey: WQYQLTRHDIBURB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 439.52, ALogP 4.88, HBA 7, HBD 2, PSA 93.46, QED 0.4
Compound (SMILES): O=C1c2ccccc2NC2=NCCN12
InChIKey: HSHIBZRPJZBQRU-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 187.2, ALogP 0.92, HBA 3, HBD 1, PSA 44.7, QED 0.66
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2Oc2ccccc2OC)c(O)c1
InChIKey: SLIGTSUZRAYWEB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 4.85, HBA 5, HBD 2, PSA 76.6, QED 0.58
Compound (SMILES): NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIKey: CHBGQXFSNMMJGE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 553.42, ALogP 3.43, HBA 7, HBD 2, PSA 134.7, QED 0.32
Compound (SMILES): O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/Nc1ccccc1N1CCCC1
InChIKey: QMFFTQBCNJIWDR-DTQAZKPQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.41, ALogP 3, HBA 5, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: AZCXSWUUVMQIPO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.3, ALogP 2.98, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CC(=O)c1cc(C(c2csc(C(C)=O)c2)c2csc(C(C)=O)c2)cs1
InChIKey: LLBPDNNFNYTCII-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.54, ALogP 5.66, HBA 6, HBD 0, PSA 51.21, QED 0.51
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)NCc1ccco1
InChIKey: BAJQFJZGCQJMPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.41, ALogP 2.19, HBA 8, HBD 1, PSA 98.21, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N(CC(C)C)c2nc3ccccc3s2)o1
InChIKey: ULKFPKRFXWOKHS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 314.41, ALogP 4.5, HBA 4, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIKey: IABXNSALMLFUFP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.47, ALogP 1.99, HBA 6, HBD 1, PSA 98.38, QED 0.86
Compound (SMILES): COCc1cc(O)nc(-c2csc(C)n2)n1
InChIKey: QSTGZLCZEQENNA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.28, ALogP 1.76, HBA 6, HBD 1, PSA 68.13, QED 0.88
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: WXURHACBFYSXBI-PJGQCDDVSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.46, ALogP 1.84, HBA 5, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(NC(=O)c3cccs3)ccc2C)c1
InChIKey: NEMLZOYPXHSYRP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.44, ALogP 4.87, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1ccc(CC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIKey: IGSQSVDZBDKJFL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.4, ALogP 1.39, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CNc1nnc(S)s1
InChIKey: JMRAYTPNXKJWAX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 147.23, ALogP 0.87, HBA 5, HBD 2, PSA 37.81, QED 0.58
Compound (SMILES): O=C(Nc1nnc(SCc2cc(=O)c3ccccc3[nH]2)s1)c1ccccc1
InChIKey: YCTLRHYRJYCWQM-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 394.48, ALogP 3.92, HBA 6, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): CCN1CCc2nc(N)sc2C1
InChIKey: MSKNCRMLUUGTDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 183.28, ALogP 1.1, HBA 4, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3)c2=O)cc1)NCc1ccco1
InChIKey: ZYRHZEKYNWLCNH-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 514.56, ALogP 3.3, HBA 8, HBD 2, PSA 115.34, QED 0.33
Compound (SMILES): Cc1c(N=C(S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: YGXLLLUEADCXET-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 338.44, ALogP 3.51, HBA 4, HBD 2, PSA 51.32, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)c1nc[nH]c1C(=O)O
InChIKey: JRYSJLPNUUHTER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 231.21, ALogP 1.36, HBA 3, HBD 3, PSA 95.08, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: NADWIAYODRTLEL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.44, ALogP 3.33, HBA 5, HBD 2, PSA 118.41, QED 0.46
Compound (SMILES): CC(OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1
InChIKey: QOEXNRJAXWIUQV-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 329.74, ALogP 2.79, HBA 5, HBD 1, PSA 92.08, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(Cn3ccnc3)cc(=O)oc2c1
InChIKey: WHABTBFDFRLYSO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 254.29, ALogP 2.65, HBA 4, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccc3ncccc3c2)C1
InChIKey: BAASLYUZRXOHEG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.88, ALogP 4.98, HBA 3, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(Cc1ccccc1)C2
InChIKey: UFHJCGVJTMIISN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.43, ALogP 3.56, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1
InChIKey: JADDKAPOHCBALS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.36, ALogP 0.9, HBA 8, HBD 2, PSA 140.74, QED 0.73
Compound (SMILES): Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2cccc3ccccc23)c1
InChIKey: JFFMSFQEGUBLKY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.51, ALogP 5.37, HBA 4, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): CCOc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc13)C(=O)OC2
InChIKey: MNMMHFKRAKEECO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.41, ALogP 4.32, HBA 7, HBD 0, PSA 72.45, QED 0.58
Compound (SMILES): N=c1c2nc(-c3ccccc3Cl)[nH]c(=O)c2[nH]c(=O)n1-c1ccccc1
InChIKey: OFKKUSSIRPKFIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.78, ALogP 2.2, HBA 5, HBD 3, PSA 107.39, QED 0.51
Compound (SMILES): CN(C)c1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: PJPXQDLCSUORHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.41, ALogP 1.82, HBA 8, HBD 1, PSA 94.4, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VMMMPALASKOGTN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.42, ALogP 1.77, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): Cc1occc(=O)c1OCc1c(Cl)cccc1Cl
InChIKey: QIMKTDQNOABNOW-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 285.13, ALogP 3.83, HBA 3, HBD 0, PSA 39.44, QED 0.86
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1n[nH]c2c3ccccc3nc-2n1
InChIKey: LPHNVNPYUXTZEV-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 375.46, ALogP 3.53, HBA 5, HBD 1, PSA 74.77, QED 0.55
Compound (SMILES): CSc1nc(C)cc(Nc2ccc(O)c(CN3CCCCC3)c2)n1
InChIKey: UBNVVYPMYAPCHT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.48, ALogP 3.94, HBA 6, HBD 2, PSA 61.28, QED 0.49
Compound (SMILES): Cc1cccc2nc(-c3ccco3)c(Nc3ccc4c(c3)OCO4)n12
InChIKey: VHYZVYWNMRZJFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.35, ALogP 4.38, HBA 6, HBD 1, PSA 60.93, QED 0.6
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1.Cl
InChIKey: HKZLQGOJHUCQNP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.55, ALogP 3.64, HBA 7, HBD 0, PSA 59.31, QED 0.44
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(C(C)=O)cc2)cc1
InChIKey: YSCPYSYYMUNWLV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 519.67, ALogP 5.81, HBA 6, HBD 1, PSA 88.6, QED 0.38
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)o1
InChIKey: QTUNXFGFNOJPGE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.9, ALogP 3.71, HBA 6, HBD 1, PSA 94.84, QED 0.59
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)CC2=O)cc1
InChIKey: MWDLNELFKUZPPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.44, ALogP 3.4, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIKey: KOSIJUOCBXYNSF-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 440.91, ALogP 2.32, HBA 6, HBD 1, PSA 102.01, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C2=NNC(=O)CC2)cc1F
InChIKey: PXYRSQGMTXMBNP-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 249.25, ALogP 1.34, HBA 3, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1ccc(F)cc1
InChIKey: XCPTWZHNABFJIO-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 396.3, ALogP 1.96, HBA 4, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1
InChIKey: VCCZILVDYJYFGD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.48, ALogP 1.87, HBA 5, HBD 2, PSA 108.05, QED 0.64
Compound (SMILES): CCc1ccccc1N=C(S)N(Cc1cccs1)C1CCCC1
InChIKey: PWXDSBBOASXQRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.55, ALogP 5.67, HBA 2, HBD 1, PSA 15.6, QED 0.42
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: DRZNFRBKIZEALP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.33, ALogP 3.36, HBA 5, HBD 3, PSA 96.26, QED 0.41
Compound (SMILES): C=CCn1c(O)c(N=O)c2ccccc21
InChIKey: VFVLXGVCELJEMA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 202.21, ALogP 2.93, HBA 4, HBD 1, PSA 54.59, QED 0.61
Compound (SMILES): Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1
InChIKey: KJOYVHWQVBKBBJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.74, ALogP 3.75, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)cc1
InChIKey: YTZGRUVUQZDARB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.44, ALogP 1.42, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): Cn1c(-c2cccc(Br)c2)cnc1NCc1ccccc1O
InChIKey: YVIVXUHTHBRSKQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.24, ALogP 4.17, HBA 4, HBD 2, PSA 50.08, QED 0.74
Compound (SMILES): O=C(CNC(=O)c1cccs1)Nc1ccncc1
InChIKey: SOAATDORGOGIKE-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 261.31, ALogP 1.51, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccco1)=N2
InChIKey: YDVDFSVZIXOOBL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.35, ALogP 3.72, HBA 5, HBD 1, PSA 59.12, QED 0.8
Compound (SMILES): Cc1cccc(Nc2nc3ccccc3s2)c1C
InChIKey: ZCMZHHNZRORCCO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.36, ALogP 4.66, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cn1ncc(Br)c1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: TYZJNVUYIBALKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.28, ALogP 3.1, HBA 7, HBD 1, PSA 86.11, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1
InChIKey: HGXMHGJIHPCWFZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.48, ALogP 2.95, HBA 5, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CNC(=O)c1csc(-c2ccc(Cl)cc2)n1
InChIKey: JBKPQULYTPAMHX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.73, ALogP 2.82, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCOC(=S)SCC(=O)Nc1ncc(C)s1
InChIKey: CHUURBZOUBORJZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.41, ALogP 2.44, HBA 6, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC2CCCO2)cc1
InChIKey: NAMBGZIFRBDGFF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.44, ALogP 3.9, HBA 4, HBD 1, PSA 56.15, QED 0.73