lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(NNC(=O)Nc1ccccc1)c1ccccn1
InChIKey: QKWPOOOLYRSMDG-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 255.28, ALogP 1.73, HBA 3, HBD 4, PSA 89.9, QED 0.37
Compound (SMILES): CCSc1ccc(C(=N)NOC(=O)c2cccs2)cn1
InChIKey: XFKPGMSDPLVJEY-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 307.4, ALogP 2.94, HBA 6, HBD 2, PSA 75.07, QED 0.39
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)cc1Cl
InChIKey: JIPQZURFQGYCCF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 555.08, ALogP 3.5, HBA 9, HBD 1, PSA 119.83, QED 0.47
Compound (SMILES): N[C@@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)C(=O)O.O=[N+]([O-])O
InChIKey: XYWHWMVYUNUULH-FVGYRXGTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.23, ALogP 1.03, HBA 4, HBD 3, PSA 122.25, QED 0.55
Compound (SMILES): O=C(C1=C(O)c2ccccc2C1=O)c1ccccc1
InChIKey: XIMBCFNZNWNOEE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 250.25, ALogP 3.03, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: MOSLLIGQUOGIIZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.49, ALogP 3.04, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: RBYLPSAYGSXZIO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.31, ALogP 2.08, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: RBZIGQJSMCOHSS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.33, ALogP 2.62, HBA 4, HBD 0, PSA 42.16, QED 0.78
Compound (SMILES): Cc1ccc(O)c(NC(=S)NC(=O)C(C)C)c1
InChIKey: NWROZMCHSWDPQH-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 252.34, ALogP 2.17, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCCC3=O
InChIKey: PZHYUMZMPMKXRM-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 271.32, ALogP 3.25, HBA 3, HBD 1, PSA 59.16, QED 0.67
Compound (SMILES): O=C(O)c1ccc(C(=O)O)c(C(=O)c2ccccc2)c1
InChIKey: QPWPGTPJKLLPGE-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 270.24, ALogP 2.31, HBA 3, HBD 2, PSA 91.67, QED 0.83
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)COc1cccc(C)c1C
InChIKey: YLDYBISSIVATFO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.4, ALogP 2.96, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(F)cc3)sc2n1
InChIKey: CIECVGJTVMISLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.53, ALogP 5.77, HBA 5, HBD 1, PSA 71.58, QED 0.42
Compound (SMILES): CCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3Br)nc2s1
InChIKey: CLLXJVRDXHMTRT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.3, ALogP 2.85, HBA 8, HBD 0, PSA 82.79, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1.[Br-]
InChIKey: SWIADBPGFBEWGU-UHFFFAOYSA-M
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 363.44, ALogP 2.85, HBA 5, HBD 0, PSA 60.89, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccs2)cc1
InChIKey: RJLQJRFXAJFXIM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.51, ALogP 2.97, HBA 6, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2
InChIKey: JOTFIWPTFIQSLQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.36, ALogP 3.08, HBA 4, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3ccc(C)cc3C)CC2)cc1
InChIKey: UUMCANKHZNNRRB-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 353.47, ALogP 3.07, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: GRYHGXJSURODIQ-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 = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 0, PSA 90.92, QED 0.47
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CP(=O)(O)O)CC[C@H]2CN1
InChIKey: STIRHCNEGQQBOY-QEYWKRMJSA-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 277.26, ALogP 0.64, HBA 3, HBD 4, PSA 106.86, QED 0.56
Compound (SMILES): O=C(NC(c1ccccc1)C(Cl)Cl)c1ccccc1
InChIKey: HDVBJGQOFYHRNZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.18, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)cc3)cc2)n1
InChIKey: GVEQZWALRIJMGY-QXMHVHEDSA-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 442.93, ALogP 4.36, HBA 6, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)cc1OC
InChIKey: ZYCZFSABAQQIHJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 409.47, ALogP 3.84, HBA 9, HBD 0, PSA 88.09, QED 0.43
Compound (SMILES): CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)NC3(C)C)cc1
InChIKey: IGWHJDOUOMICIV-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 416.54, ALogP 4.35, HBA 6, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cccc(C)c2)cc1
InChIKey: ZEUZNEMSEREDCW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.41, ALogP 2.58, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): Sc1n[nH]c(-c2ccccc2Cl)n1
InChIKey: QYWRKNBGNJZYLS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 211.68, ALogP 2.41, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
InChIKey: ULKLWKLHUOFXJY-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 397.46, ALogP 3.21, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: PZDLWEDZIGWMCN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.42, ALogP 3.84, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: ZFPYQAQZVFOUNI-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 385.65, ALogP 3.78, HBA 4, HBD 1, PSA 54.71, QED 0.87
Compound (SMILES): CCOc1ccc(N2C(=O)C3Sc4nc(O)sc4C(/C=C/c4ccccc4)C3C2=O)cc1
InChIKey: WFVXIJBRKAUYAT-MDWZMJQESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.57, ALogP 4.71, HBA 7, HBD 1, PSA 79.73, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(Br)cc2CN2CCOCC2)cc1
InChIKey: XCXKSUYHVOJHPT-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 407.26, ALogP 3.77, HBA 5, HBD 0, PSA 64.84, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(c3nc4ccccc4n3CC(=O)c3ccccc3)CC2)cc1
InChIKey: ZOAFZBYTZLLJRI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.52, ALogP 4.25, HBA 6, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): Cc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1
InChIKey: QGPGSBQJJPTHDE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.52, ALogP 5.24, HBA 4, HBD 2, PSA 85.08, QED 0.48
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O
InChIKey: CQNMENSJNOGNAU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.48, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CN1C(=O)N(C)C2(c3ccccc3)N(C(C)(C)C)C(=O)NC12c1ccccc1
InChIKey: WATLGMXWCKXWAM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.48, ALogP 3.51, HBA 2, HBD 1, PSA 55.89, QED 0.87
Compound (SMILES): CCn1ccc(C(=O)NC2=C(C#N)CCC2)n1
InChIKey: UXRZWQHCEIXAAF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.27, ALogP 1.59, HBA 4, HBD 1, PSA 70.71, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1
InChIKey: BWIFKZCEAVBVKR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.51, ALogP 3, HBA 5, HBD 1, PSA 88.85, QED 0.67
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc(=O)c2ccccc2o1
InChIKey: CYWWCGZWROGXQE-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.5, ALogP 1.81, HBA 6, HBD 1, PSA 99.93, QED 0.6
Compound (SMILES): CC1CCc2c(sc3nnnc(O)c23)C1
InChIKey: VYAIMKYQYSEKME-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.28, ALogP 1.92, HBA 5, HBD 1, PSA 58.9, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CC(O)COCC2CCCO2)CC1
InChIKey: QJFWKAVKILNAAH-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 486.94, ALogP 2.22, HBA 6, HBD 1, PSA 79.31, QED 0.61
Compound (SMILES): Fc1ccc(Cn2nnnc2C(c2ccc(Cl)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: UHPBKULJGNJPLZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.95, ALogP 5.53, HBA 5, HBD 0, PSA 46.84, QED 0.37
Compound (SMILES): COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc(Cl)c1OS(C)(=O)=O
InChIKey: SQQCIQNHKSWDTB-RIYZIHGNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.82, ALogP 3.17, HBA 7, HBD 0, PSA 91.26, QED 0.41
Compound (SMILES): COC(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIKey: FQBOYUXNLGZBHN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 1.93, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)nn1
InChIKey: REWWDXNOQSKTDQ-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 463.31, ALogP 3.3, HBA 6, HBD 2, PSA 110.28, QED 0.58
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)sc2ncn(CC(=O)N3CCCCC3C)c(=O)c12
InChIKey: PBCVMQLSFAMCKN-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 439.54, ALogP 2.49, HBA 7, HBD 1, PSA 97.19, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)n2C)cc1
InChIKey: ALDXSEOPBWTYQH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.59, ALogP 4.41, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)c(C)c1
InChIKey: PXXXXDDFBWTLDZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.85, ALogP 4.52, HBA 5, HBD 2, PSA 89.8, QED 0.59
Compound (SMILES): Cc1cc(C)n(C(=O)CCC(=O)NCc2ccccc2)n1
InChIKey: YHGQVBSXFPOXPE-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.35, ALogP 2.24, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1N1CCCC1
InChIKey: LVPBIJNAMHEKDK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.37, ALogP 3.47, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cn1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc(=O)n(C)c1=O
InChIKey: KXUJMMQOOIHITJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.42, ALogP 2.28, HBA 8, HBD 1, PSA 104.45, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: DXDYJYNATMSOPE-CMDGGOBGSA-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 298.41, ALogP 3.11, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(Nc1cc(C(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1
InChIKey: GBGXXBASQXZSOJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.49, ALogP 3.07, HBA 5, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): O=C1Nc2cc(C(=O)N3CCC(N4CCCCC4)CC3)ccc2S/C1=C\c1ccccc1
InChIKey: XIWDABQQELXJPA-ULJHMMPZSA-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 447.6, ALogP 4.86, HBA 4, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(Cl)cc2Cl)s1
InChIKey: JJOQQBQTIHXEGO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.75, ALogP 6.38, HBA 6, HBD 1, PSA 80.91, QED 0.38
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)Nc1ccc(F)cc1
InChIKey: JVRQDKHSWASJEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.56, ALogP 4.62, HBA 6, HBD 2, PSA 87.16, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cc(OC)ccc1OC
InChIKey: DBFYCPPMAVPSBV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 231.27, ALogP 0.61, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COCCNCCCOc1ccc(C)cc1Br
InChIKey: UCMJGCORGIOBER-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 302.21, ALogP 2.76, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): CC(C)n1c(CN(C)c2ccccc2)nc2ccccc21.Cl
InChIKey: SWFJCLYIQRQMHV-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 279.39, ALogP 4.25, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1-n1c(S)nnc1-c1cccnc1
InChIKey: IRHGYRVEURMNEF-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 302.79, ALogP 3.58, HBA 5, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2cccnc12
InChIKey: GBFQOBPPJULZSN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc2c(S(=O)(=O)N3CCCCC3)cccc12
InChIKey: LVXLOVSJWVUIDI-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 320.37, ALogP 2.92, HBA 4, HBD 0, PSA 80.52, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)COc2ccccc2)c(OC)c1
InChIKey: ZFWYFGISHCEEPU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 287.31, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: ZBXKMWVNOQQKLF-OUKQBFOZSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 295.34, ALogP 3.67, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): Cc1ccc(CN2C(=O)C(O)(c3c(C)[nH]c4ccccc34)c3ccccc32)cc1
InChIKey: PBAUOFOXSCMFQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.46, ALogP 4.57, HBA 2, HBD 2, PSA 56.33, QED 0.55
Compound (SMILES): O=C(O)c1sc2cc(Cl)ccc2c1Cl
InChIKey: AAHPIJMQJAZYTM-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 247.1, ALogP 3.91, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1cc(C(=O)O)oc(=O)c1
InChIKey: BZWWYZGKVNJUHN-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 154.12, ALogP 0.65, HBA 3, HBD 1, PSA 67.51, QED 0.64
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: JQQCPGZCUOFUEI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495, ALogP 5.02, HBA 6, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): O=C(CN1CCN(CC(=O)Nc2ccccn2)CC1)Nc1ccccn1
InChIKey: IUFFHSVFXKGTJX-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 354.41, ALogP 0.67, HBA 6, HBD 2, PSA 90.46, QED 0.79
Compound (SMILES): CCCCSc1nc2ccccc2[nH]1
InChIKey: DPLUNLDZRABSMS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 206.31, ALogP 3.46, HBA 2, HBD 1, PSA 28.68, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3c(=O)s2)cc1
InChIKey: XCUHWYYHTLENLP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.34, ALogP 3.71, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HGGNPULUYILEJV-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 467.93, ALogP 1.82, HBA 7, HBD 0, PSA 106.11, QED 0.57
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(N(CCC#N)CCC#N)cc1
InChIKey: JRRHRYYLUVWTAJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 3.57, HBA 5, HBD 1, PSA 96.99, QED 0.8
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1OC
InChIKey: JZNVAJFMSDLSKS-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.45, ALogP 1.9, HBA 8, HBD 3, PSA 163.79, QED 0.5
Compound (SMILES): O=C1CC(=O)CC(c2ccccc2)C1
InChIKey: UPPYKNLSSLIIAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 188.23, ALogP 2.09, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): Cc1ccc(-c2noc(CCCC(=O)Nc3cccnc3)n2)cc1
InChIKey: IMKONHIKQRVTAS-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 322.37, ALogP 3.4, HBA 5, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): CN1CCCN(C)C1c1cc([N+](=O)[O-])ccc1O
InChIKey: KYDMEEVGQIIUIW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.29, ALogP 1.57, HBA 5, HBD 1, PSA 69.85, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cnn(-c4ccc(F)cc4F)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1C
InChIKey: JOIZOBLMZJXOOR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 579.69, ALogP 5.84, HBA 6, HBD 0, PSA 70.91, QED 0.39
Compound (SMILES): COc1ccc(CN(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1
InChIKey: ZALIYHJYFLHDFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.49, ALogP 3.25, HBA 6, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)NCc2nc(-c3ccccc3)no2)cc1
InChIKey: LUDQIEMILHSMDY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP 2.6, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): COc1cccc(OC)c1OCC(C)CNCC1CCCO1.Cl
InChIKey: UCYWYXGWMDAJNC-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 309.41, ALogP 2.49, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): Cc1ccc(N=C(S)NCCc2ccc(Cl)cc2)c(C)c1
InChIKey: UUOFRWFOCBNQFL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.87, ALogP 4.71, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CCOC(=O)NC(NCc1ccccc1Cl)(C(F)(F)F)C(F)(F)F
InChIKey: OVWCJZVVKOEZIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.7, ALogP 4, HBA 3, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): O=P(O)(CCc1ccccc1)CN1CCCCC1
InChIKey: UWZURNIPQWXAJR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.31, ALogP 2.94, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1
InChIKey: HETXTAMPMBSQEL-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 386.52, ALogP 3.72, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)cc1)c1ccncc1
InChIKey: RRNWNQQOMJYHBD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.51, ALogP 3.79, HBA 8, HBD 0, PSA 106.53, QED 0.31
Compound (SMILES): CC(C)CN1CN(Cc2ccccc2)CN=C1S
InChIKey: OTCIMHQAJPECAO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.41, ALogP 2.66, HBA 3, HBD 1, PSA 18.84, QED 0.84
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)NN
InChIKey: MNHFCGWLGJWPMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 215.71, ALogP 2.03, HBA 2, HBD 3, PSA 50.41, QED 0.22
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: OLXPQBJJGKGKCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.38, ALogP 3.98, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): O=C(CSCc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XOYIBAVZRNMNJW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.46, ALogP 4.29, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3F)c2C)N=C1C
InChIKey: NPHPJKZQXBQOSY-MHWRWJLKSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.38, ALogP 4.03, HBA 5, HBD 1, PSA 63.82, QED 0.85
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1
InChIKey: GAWAPLQXTMGGJW-MGPUTAFESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.49, ALogP 3.15, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): COC(=O)c1cn(CCOc2ccccc2F)c2ccccc12
InChIKey: IRKSSJSTFDJLEJ-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 313.33, ALogP 3.65, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c2c1
InChIKey: RBEGOBSLSKFJKJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.4, ALogP 2.99, HBA 4, HBD 1, PSA 76.23, QED 0.79
Compound (SMILES): CC(=O)NC(c1ccco1)c1cc(Cl)c2ccc(N(C)C)nc2c1O
InChIKey: XLPCONLTMNUBOK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.81, ALogP 3.48, HBA 5, HBD 2, PSA 78.6, QED 0.75
Compound (SMILES): O=C1CC(c2ccco2)CC2=C1C(c1ccncc1)n1nc(C(F)(F)F)nc1N2
InChIKey: UTWNBXPFQAXWPS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.35, ALogP 3.7, HBA 7, HBD 1, PSA 85.84, QED 0.7