lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CC=C(n2c(O)nc3ccccc32)CC1
InChIKey: QXIDHQKQNQWYQW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.43, ALogP 4.14, HBA 4, HBD 2, PSA 70.39, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)Cc2coc3ccc(C)cc23)cc1
InChIKey: CHAMPBMWHYXVMR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.37, ALogP 4.32, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): CCOCCOC(=O)C(C)Sc1nnc(O)nc1O
InChIKey: FGSATLXWKQXRKL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.31, ALogP 0.34, HBA 9, HBD 2, PSA 114.66, QED 0.42
Compound (SMILES): N=C(N)n1c(N)nc2ccccc2c1=O
InChIKey: KHMFDNNLZITWIJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.21, ALogP -0.28, HBA 5, HBD 3, PSA 110.78, QED 0.4
Compound (SMILES): Cc1ccc(C)c(-c2ccc(=O)n(Cc3c(F)cccc3Cl)n2)c1
InChIKey: GIXUTTQGVXDIJX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.8, ALogP 4.37, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC(Cc1cccs1)N=C(S)Nc1ccc(Cl)cc1
InChIKey: JLVIXEGSFIYTLB-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 310.88, ALogP 4.73, HBA 2, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): O=C(NC1CCCc2ccccc21)C(Cc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: KVBBYHPAYRZSOB-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 440.59, ALogP 3.83, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CN1CCN(Cc2c(O)ccc3cc(Br)ccc23)CC1
InChIKey: AWPWKYKUKZMFHZ-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 335.25, ALogP 3.06, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C1CCC/C1=C/Nc1ccc2c(c1)OCO2
InChIKey: HLQZUQUNXAWLIS-CLFYSBASSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.25, ALogP 2.46, HBA 4, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC(=O)c1c(C)nc(S)c(C#N)c1-c1ccc(F)cc1
InChIKey: VJYLMYJHNSSPIA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.33, ALogP 3.56, HBA 4, HBD 1, PSA 53.75, QED 0.68
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccccc3)=NC2=O)cc(Cl)c1O
InChIKey: KYHLHALXRRGNDS-ZROIWOOFSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.82, ALogP 4.14, HBA 5, HBD 2, PSA 70.92, QED 0.8
Compound (SMILES): CNc1oc(C)nc1S(=O)(=O)c1ccccc1
InChIKey: MQWTWKBOHKHUHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.29, ALogP 1.86, HBA 5, HBD 1, PSA 72.2, QED 0.9
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2cccnc2)cc1
InChIKey: ILHFBPUXQADJQV-BQYQJAHWSA-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 234.26, ALogP 2.85, HBA 3, HBD 0, PSA 53.75, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)N1CCCCCC1
InChIKey: TWWWTDHQHFTTNM-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 324.42, ALogP 3.43, HBA 3, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1
InChIKey: YJBPBQKKFDFBDV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.93, ALogP 2.65, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(C)c3)o2)cc1
InChIKey: FLCCICVNEIDRFN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 411.52, ALogP 4.2, HBA 4, HBD 1, PSA 76.38, QED 0.6
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)COc2c(C)cc(C)cc2C)cc1
InChIKey: VPNPVLVXKPRPCZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.48, ALogP 5.12, HBA 3, HBD 0, PSA 42.68, QED 0.57
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)c1nc2ccc[nH]c-2n1
InChIKey: PJXDUYVISXRGNQ-DHZHZOJOSA-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 280.72, ALogP 3.63, HBA 3, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(Cl)cc1Cl
InChIKey: LCTRVSCADYNEFU-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 2544 nM (pChEMBL 5.590000152587891)
Descriptors: MW 404.23, ALogP 3.26, HBA 5, HBD 2, PSA 101.93, QED 0.81
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCC(C(=O)OCC)CC1
InChIKey: NOCYTWBWMGOMSP-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 494.39, ALogP 3.71, HBA 6, HBD 2, PSA 100.73, QED 0.54
Compound (SMILES): Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)C1CNCC1CCCO1.Cl
InChIKey: QTGCFYHABPSODE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.91, ALogP 3.58, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)CCCc1ccccc1)C[S+]([O-])C2
InChIKey: ZPTZGQVBLRCGRX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 359.5, ALogP 3.36, HBA 4, HBD 1, PSA 69.98, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)C(C)Sc2nc(=O)cc(N)n2-c2ccccc2)cc1
InChIKey: MNDWVQFAJVPHSE-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 380.47, ALogP 3.24, HBA 6, HBD 2, PSA 90.01, QED 0.52
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCCc2ccccc21
InChIKey: OQJDZHBUVCELLP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.91, ALogP 4.62, HBA 5, HBD 0, PSA 46.84, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIKey: FEZBUXNLIHPXSP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.34, ALogP 4.19, HBA 5, HBD 0, PSA 64.84, QED 0.59
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)s1
InChIKey: AEZZHRYGDLSOFW-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 468.56, ALogP 4.07, HBA 7, HBD 2, PSA 110.28, QED 0.4
Compound (SMILES): FC(F)(F)c1nnc2ccc(N3CCOCC3)nn12
InChIKey: KQCWRNBMVRJYRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.22, ALogP 0.98, HBA 6, HBD 0, PSA 55.55, QED 0.77
Compound (SMILES): COc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: WLIVKEFFSHOFOQ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  25500 nM (pChEMBL 4.5929999351501465)
Descriptors: MW 340.49, ALogP 4.35, HBA 2, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3OC)ccc21
InChIKey: WBOSXSNXBNIAIT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.44, ALogP 4.84, HBA 4, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccc(F)cc2)cc1
InChIKey: XMDXGXWKCGOKCK-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 507.56, ALogP 4.77, HBA 6, HBD 0, PSA 74.3, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CC3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1
InChIKey: LXESIHXAHQMYGN-HSTJUUNISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.47, ALogP 0.98, HBA 8, HBD 2, PSA 166.46, QED 0.44
Compound (SMILES): COc1ccc(OC)c(N(CC(N)=O)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: OVOUNRJQNPKLBG-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 410.45, ALogP 1.4, HBA 7, HBD 1, PSA 117.39, QED 0.66
Compound (SMILES): CCOC(=O)CSc1nc2cccnc2n1-c1ccc(F)cc1
InChIKey: UNYXSSXZPGZGNR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.37, ALogP 3.21, HBA 6, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)cc1
InChIKey: VZAPEIIJQBNTTR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.4, ALogP 3.46, HBA 8, HBD 3, PSA 128.23, QED 0.53
Compound (SMILES): CN(C)CCNC(=O)c1ccc(COCC(F)(F)F)cc1
InChIKey: KDYGKKUDAOGVTN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.31, ALogP 2.06, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1cc(Br)ccc1OC(F)F
InChIKey: PJMOMZYKEVQKCQ-VMPITWQZSA-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 457.25, ALogP 4.3, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): Cn1c(Oc2ccc(Cl)cc2)c(C=O)c2ccccc21
InChIKey: URRIPQAQAGKDQV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.73, ALogP 4.44, HBA 3, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): CCCN(S(=O)(=O)c1ccc(OCC)cc1)S(=O)(=O)c1cccs1
InChIKey: UQGKBVLUHDBVOG-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 389.52, ALogP 2.94, HBA 6, HBD 0, PSA 80.75, QED 0.69
Compound (SMILES): Cc1sc2nc(-c3ccc(Br)cc3)oc(=O)c2c1C
InChIKey: DSTBWTBWHVNMMR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.21, ALogP 4.3, HBA 4, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccccc2)CC1
InChIKey: NZXWEGBHHRCUQS-CMDGGOBGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.4, ALogP 2.04, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)c3cccs3)nc2s1
InChIKey: JRUJFUNOGSRCBG-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.44, ALogP 2.91, HBA 8, HBD 0, PSA 73.56, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1sccc1C#N
InChIKey: FROCLGHCSHTAGA-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 309.35, ALogP 3.84, HBA 5, HBD 1, PSA 78.92, QED 0.8
Compound (SMILES): CC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: QAHOJPMILKVSAA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 217.29, ALogP 3.2, HBA 3, HBD 1, PSA 43.09, QED 0.78
Compound (SMILES): Cc1cc(C)n(C2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1
InChIKey: VMXTVPGNAOOTEL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.78, ALogP 2.97, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: NAOXBOVBWWJPHN-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 472.57, ALogP 4.34, HBA 6, HBD 2, PSA 103.87, QED 0.38
Compound (SMILES): O=C(CSc1nnc2ccccn12)NCCN1C(=O)CSC1=O
InChIKey: UUWOOHFTPQGGKI-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 351.41, ALogP 0.63, HBA 8, HBD 1, PSA 96.67, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: IPRWSYWFNVGXIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 4.5, HBA 5, HBD 1, PSA 73.47, QED 0.47
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: TVAOBIWTYHTQRV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.35, ALogP 4.9, HBA 3, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12
InChIKey: GIXSMPKPLALJDT-CSRRBGRWSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 538.64, ALogP 3.73, HBA 8, HBD 2, PSA 117.89, QED 0.22
Compound (SMILES): Cc1cc(=O)oc2cc(NS(=O)(=O)c3ccccc3)ccc12
InChIKey: NUWZWXYSZGAPCD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.35, ALogP 2.9, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): CC1CCC(C(C)C)C(OP(=O)(Nc2ccccn2)c2ccccc2)C1
InChIKey: ZOUQTPPIGLPWOG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.45, ALogP 5.49, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: LXRNPLQXTWJKIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.34, ALogP 3.99, HBA 5, HBD 2, PSA 97.16, QED 0.54
Compound (SMILES): O=C(COc1ccc2c(c1)CCC2)Nc1ccccn1
InChIKey: DQAUCODFBVGVAG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.32, ALogP 2.59, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): S=C(NCC1CCCO1)Nc1cc(Cl)c(Cl)cc1Cl
InChIKey: CLKQVGWEIQPDRP-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 339.68, ALogP 4.11, HBA 2, HBD 2, PSA 33.29, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1
InChIKey: DFRXLJWDCXUCAS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.42, ALogP 1.17, HBA 9, HBD 3, PSA 142.62, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: LSSSNXOMXMKVDH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 436.56, ALogP 3.87, HBA 6, HBD 0, PSA 66.4, QED 0.49
Compound (SMILES): COc1cnc(N(C)C)nc1Sc1cccc(Cl)c1
InChIKey: LBAFURBQIAJSLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.8, ALogP 3.36, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccccc2[N+](=O)[O-])cc1OC
InChIKey: WSYGWGVDWHZQPW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.37, ALogP 2.35, HBA 6, HBD 1, PSA 99.93, QED 0.54
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccsc1C(=O)OC
InChIKey: SHQKAIFVXBEYBK-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 320.37, ALogP 3.58, HBA 5, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: ZSYLJZGMBPKOCR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.38, ALogP 4.1, HBA 5, HBD 2, PSA 97.64, QED 0.5
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)NCCC3=CCCCC3)n2)cc1
InChIKey: SOMRPQCTJOOXRS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.42, ALogP 2.66, HBA 5, HBD 1, PSA 72.7, QED 0.83
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)Nc2ccc(C)cc2)cc1OC
InChIKey: ANAHBCGLUTUVOY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 342.4, ALogP 2.31, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CCCn1c(N2CCN(C(=O)NCc3ccccc3)CC2)nc2ccccc21
InChIKey: ICDPRLKCQPHMIU-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 377.49, ALogP 3.48, HBA 4, HBD 1, PSA 53.4, QED 0.74
Compound (SMILES): CCN1C(=O)N(CC)C2C1N(CO)C(=O)N2CO
InChIKey: PGZGZCAWMHWQJL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.28, ALogP -0.95, HBA 4, HBD 2, PSA 87.56, QED 0.68
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2)cc1
InChIKey: QNNVAGNKCAAATK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.53, ALogP 3.34, HBA 4, HBD 4, PSA 82.26, QED 0.59
Compound (SMILES): COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc2cccnc12
InChIKey: FTKJOIIJFMWSDX-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 347.2, ALogP 4.8, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4ccco4)cc1c32
InChIKey: RTRQAZJMUXWULD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 337.33, ALogP 3.22, HBA 5, HBD 0, PSA 76.82, QED 0.48
Compound (SMILES): CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O
InChIKey: AWVHKFATHIPDQQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 46270 nM (pChEMBL 4.329999923706055)
Descriptors: MW 399.4, ALogP 3.83, HBA 7, HBD 1, PSA 115.97, QED 0.6
Compound (SMILES): C[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1
InChIKey: KQYRMZUHUNAFOD-ORAYPTAESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.41, ALogP 1.82, HBA 6, HBD 5, PSA 101.82, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: DZOUFLUGHFQRHP-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 294.36, ALogP 3.38, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3OC)CC2)cc1
InChIKey: OXVWWDYYNQHNIL-KRWDZBQOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.59, ALogP 1.93, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): COCc1nc2ccccc2n1Cc1cccc(C)c1
InChIKey: YKHYUHITKZMWDP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 266.34, ALogP 3.54, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CC1CCCCN1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: JJYZSKBGDRSDGJ-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 290.36, ALogP 1.91, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(C)cc1
InChIKey: FKIRZWRFOKFSBX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.37, ALogP 4.1, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): COCCCn1nnnc1SCC(=O)Nc1nc(C)c(C)s1
InChIKey: MTSNYWZYDJRYMT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.45, ALogP 1.51, HBA 9, HBD 1, PSA 94.82, QED 0.57
Compound (SMILES): CC(C)OCCCNC(=O)CCCN1C(=O)CCn2nc(-c3cccn3C)cc21
InChIKey: GSWZENAGDAHIKN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.51, ALogP 2.34, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4cccc(Cl)c4)o3)nc2c1
InChIKey: YNAKLMDEWODBEI-RVDMUPIBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.82, ALogP 5.85, HBA 3, HBD 1, PSA 65.61, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(F)cc1
InChIKey: IUTILVWUSCDHFX-KRWDZBQOSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.83, ALogP 3.46, HBA 4, HBD 2, PSA 101.34, QED 0.54
Compound (SMILES): O=C(CCSCc1cccc(Cl)c1)NCCc1ccccc1
InChIKey: RURXCDAXKWUNCM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.88, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)NCc3ccccc3)C2)c1C
InChIKey: WOLPDLDVVLJEAU-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 312.37, ALogP 2.02, HBA 5, HBD 1, PSA 68.51, QED 0.92
Compound (SMILES): CCC(C)C(NC(N)=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIKey: AMVUZSXXJXLFMO-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 297.79, ALogP 2.67, HBA 2, HBD 3, PSA 84.22, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIKey: BIZXJOLLOODDNH-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 287.31, ALogP 2.16, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CC1=C(C(=O)N2CCc3ccccc32)C2(CCC(C)CC2)OC1=O
InChIKey: FXINSMIXRSMMNM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.41, ALogP 3.4, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): Cc1nn(C)c(C)c1CN(Cc1nc(-c2ccc(F)cc2F)oc1C)C1CC1
InChIKey: ZJIRROAXSKOWMV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.45, ALogP 4.44, HBA 5, HBD 0, PSA 47.09, QED 0.63
Compound (SMILES): CC(=O)c1ccc(-c2cccc(-c3cc(=O)oc4ccc(C(C)(C)C)cc34)c2)cc1
InChIKey: UHQJYGXWZQDYBZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.49, ALogP 6.63, HBA 3, HBD 0, PSA 47.28, QED 0.29
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)NC(C)C
InChIKey: IIHDHETYOVMLFT-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 225.25, ALogP 0.72, HBA 4, HBD 2, PSA 84.08, QED 0.74
Compound (SMILES): O=C(O)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1
InChIKey: RPUGRIINCFAKKI-CMPLNLGQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.3, ALogP 1.52, HBA 4, HBD 2, PSA 75.99, QED 0.68
Compound (SMILES): [N-]=[N+]=NC[C@H](Cc1ccccc1)N1CC[C@@H](NC(=O)OCc2ccccc2)CCC1=O
InChIKey: ROIQEAAPFNBKMJ-SFTDATJTSA-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 421.5, ALogP 4.22, HBA 4, HBD 1, PSA 107.4, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCCC2
InChIKey: GXQVFGHDBTVPLR-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 300.31, ALogP 2.92, HBA 5, HBD 1, PSA 73.59, QED 0.86