lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)CN(CC(=O)O)CN1CC2
InChIKey: IVBUYYLPPROEKB-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.36, ALogP 1.15, HBA 6, HBD 1, PSA 86.03, QED 0.89
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: NBRXFILZRNHUMU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.42, ALogP 1.24, HBA 5, HBD 0, PSA 58.44, QED 0.85
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)c1
InChIKey: XRAFVTBHXRPEMD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.26, ALogP 3.12, HBA 5, HBD 1, PSA 76.72, QED 0.79
Compound (SMILES): Nc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1
InChIKey: BFSIRHIRXMIVBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.31, ALogP 3.93, HBA 3, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): CC(C)=CCN1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1CCO
InChIKey: SBRYCAXKNMXVSQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.54, ALogP 3.78, HBA 5, HBD 1, PSA 39.6, QED 0.73
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(-c2ccccc2OC)c1
InChIKey: FGYQMTIMXNPJGJ-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 338.16, ALogP 2.4, HBA 5, HBD 0, PSA 57.53, QED 0.81
Compound (SMILES): O=C(Nc1ccc2[nH]cnc2c1)c1ccco1
InChIKey: TVBFOFWDKKVDRV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 227.22, ALogP 2.41, HBA 3, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): CCc1noc(C)c1C(=O)N(CCOC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: OLSPDYCURQRSRY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.44, ALogP 0.93, HBA 8, HBD 2, PSA 136.45, QED 0.68
Compound (SMILES): COCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIKey: ZSPMHQHMJFLXSK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 371.42, ALogP 3.24, HBA 7, HBD 0, PSA 87.26, QED 0.27
Compound (SMILES): CCc1[nH]nc2c1C(=O)CC(C)(C)C2
InChIKey: XANZTOAQZAOTIH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.26, ALogP 2.13, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=C(NC(c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: HLHWLASXUWHLRM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.63, ALogP 4.53, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CSc1cccc(NC(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)c1
InChIKey: XWNHNCQWEGSFBG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.52, ALogP 4.65, HBA 4, HBD 2, PSA 74.33, QED 0.61
Compound (SMILES): O=C(/C=C/c1c(Cl)cccc1Cl)N1CCN(c2ncccn2)CC1
InChIKey: VHOQWEUJKMWJCX-AATRIKPKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.25, ALogP 3.15, HBA 4, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2nnc(C)s2)c(O)c2ccccc21
InChIKey: YFDNONJBQQDSJA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.38, ALogP 2.31, HBA 7, HBD 2, PSA 97.11, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(N3CCCC3)nc3nn4c(C)cc(C)nc4c23)cc1
InChIKey: LDRILECOMICEHD-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 374.45, ALogP 3.57, HBA 7, HBD 0, PSA 68.44, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(S)nnc2Cn2c(C)nc3ccccc32)cc1
InChIKey: GYZGEIGDGZJXQD-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 335.44, ALogP 3.57, HBA 6, HBD 1, PSA 48.53, QED 0.58
Compound (SMILES): CCOC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1
InChIKey: SAYPMMRWNWIMRB-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 376.41, ALogP 4.22, HBA 5, HBD 1, PSA 71.78, QED 0.65
Compound (SMILES): CC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2O
InChIKey: UMVCUAYNIMRRFI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.37, ALogP 1.43, HBA 5, HBD 1, PSA 45.17, QED 0.85
Compound (SMILES): C=CCNC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIKey: QDNUGVIDTHTCDK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.28, ALogP 0.97, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCOc1ncccc1C(=O)Nc1nnc(C(CC)CC)s1
InChIKey: CPIDUWWVZRVYRT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.42, ALogP 3.49, HBA 6, HBD 1, PSA 77, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cc(C)on2)cc1
InChIKey: HVCNSPFFCDOXEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.48, ALogP 3.05, HBA 5, HBD 1, PSA 92.51, QED 0.71
Compound (SMILES): O=C(O)CSCCc1ccccn1
InChIKey: AXZGRWHZPFHEOQ-UHFFFAOYSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 197.26, ALogP 1.44, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2
InChIKey: SEQHYLZWTSGDQW-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 396.42, ALogP 2.39, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)C[S+]([O-])C3)cc1
InChIKey: XPBVFQIMCOMOEH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.6, ALogP 1.92, HBA 8, HBD 1, PSA 125.82, QED 0.5
Compound (SMILES): CCCCN(CC)C(S)=Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: ZRTWVDMTJYVSDP-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.54, ALogP 4.16, HBA 4, HBD 1, PSA 50.49, QED 0.49
Compound (SMILES): O=c1c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc2n1OCc1ccccn1
InChIKey: ZWCXUBJSVMVWPM-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 424.25, ALogP 3.09, HBA 5, HBD 0, PSA 71.06, QED 0.37
Compound (SMILES): COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSCC(=O)O
InChIKey: ZWVZQTJTZRBKCF-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 399.88, ALogP 3.61, HBA 6, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): Cc1nnc(SCC(=O)NCc2ccccc2Cl)n(N)c1=O
InChIKey: DPLKHMHDDIBEBV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.81, ALogP 0.72, HBA 7, HBD 2, PSA 102.9, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)C[S+]([O-])CC(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIKey: HICMRBUYSYAQRE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.43, ALogP 2.72, HBA 4, HBD 2, PSA 90.49, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1
InChIKey: XBKYEJFEHGZLOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 395.49, ALogP 2.59, HBA 7, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cnc(Cl)c(Cl)c1
InChIKey: QXAROKGROHDUFF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.18, ALogP 2.42, HBA 3, HBD 0, PSA 50.27, QED 0.8
Compound (SMILES): CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIKey: QUAZFBHJEJOYOP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 2.99, HBA 4, HBD 0, PSA 59.38, QED 0.63
Compound (SMILES): Cc1c(C(=O)NCc2ccoc2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: LGRAOEWJYAIIJP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.37, ALogP 4.01, HBA 5, HBD 1, PSA 81.68, QED 0.77
Compound (SMILES): COc1ccc(N=C(S)NC2CCCCCC2)c(OC)c1
InChIKey: JTWHJKXXRYHBMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.45, ALogP 3.93, HBA 3, HBD 2, PSA 42.85, QED 0.38
Compound (SMILES): O=C(Nc1ccccn1)C1(c2ccccc2)CCCC1
InChIKey: HRUNDILHNQLVLY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.34, ALogP 3.53, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1cccc(-c2onc3ccc(C4(C)OCCO4)cc23)c1
InChIKey: HPRRKNLGIZNGMC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.34, ALogP 4.02, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)cc1C
InChIKey: JTFLBPGBWGXRJH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.51, ALogP 4.23, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): O=C(O)c1ccc(NC(CSCc2ccccc2F)C(=O)O)c([N+](=O)[O-])c1
InChIKey: BCGUFUQEMCXHGT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 394.38, ALogP 3.23, HBA 6, HBD 3, PSA 129.77, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(OCC(O)CS(=O)(=O)c2ccccn2)cc1
InChIKey: BPAVGRICVDIEBC-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 349.45, ALogP 2.59, HBA 5, HBD 1, PSA 76.49, QED 0.87
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)Cc1coc2cc3c(cc12)CCC3
InChIKey: QXXVLUHZNFQYLN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.39, ALogP 2.24, HBA 5, HBD 2, PSA 97.64, QED 0.8
Compound (SMILES): NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: HAQCLCJZJWNRQT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 325.37, ALogP 4.06, HBA 3, HBD 1, PSA 68.87, QED 0.62
Compound (SMILES): Cl.O=C(CCN1CCCC1)Nc1ccccc1
InChIKey: BRUPVTPFAKDUEN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 218.3, ALogP 2.11, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCC[N+](CC#CCO)(CC#Cc1ccccc1)CCC.[Br-]
InChIKey: BTZXDRVLKMNKHM-UHFFFAOYSA-M
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.42, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2.Cl
InChIKey: IKIZYJLQVZFGOJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.44, ALogP 3.81, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2[nH]cnc3nncc2-3)sc2c1CCC2
InChIKey: HJKLOKMWIQMIOA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.46, ALogP 2.37, HBA 8, HBD 2, PSA 109.86, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3CO)CC2)c(CO)c1
InChIKey: NECKQRGDKQXPQD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.38, ALogP 1.81, HBA 8, HBD 2, PSA 133.22, QED 0.57
Compound (SMILES): Clc1ccccc1C1=CC(c2ccco2)n2ncnc2N1
InChIKey: MTMBQHSTTUCDSZ-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 298.73, ALogP 3.58, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): CC(=O)N1N=C(c2ccccc2OC(=O)/C=C/c2ccccc2)CC1c1ccccc1
InChIKey: ZGSVWJBOAOADQN-WUKNDPDISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.47, ALogP 5, HBA 4, HBD 0, PSA 58.97, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1
InChIKey: BRHWFKRASRIHIC-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 369.44, ALogP 3.06, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c(F)c1
InChIKey: ZBLPDQRKUZVVQY-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 404.49, ALogP 4.55, HBA 4, HBD 1, PSA 46.08, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)CSC2c2cccnc2)cc1
InChIKey: QFTXYQMEDDHYRK-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 312.44, ALogP 4.16, HBA 3, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): COc1cccc(Nc2ccc(C(=O)O)cc2N)c1
InChIKey: ZMDWUJQOSBAPKI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.28, ALogP 2.72, HBA 4, HBD 3, PSA 84.58, QED 0.73
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CC(C)C
InChIKey: PKRCYLLWELFKCD-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 428.51, ALogP 3.64, HBA 8, HBD 1, PSA 91.41, QED 0.55
Compound (SMILES): O=C(OCC(F)(F)F)c1cccc(COc2ccc3ccccc3c2)c1
InChIKey: CLUPORXXUBNDNO-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.33, ALogP 5.14, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(F)cc2)c1O
InChIKey: JCPHBSBXPBYVQO-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 342.33, ALogP 2.57, HBA 6, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(OCc2ccc(Cl)cc2)C2C=C(C)C=CC2N=C1
InChIKey: ZUKDHQBTBFLSDK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.84, ALogP 4.26, HBA 4, HBD 0, PSA 47.89, QED 0.74
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Oc2ccc(Cl)cc2)c1C#N
InChIKey: SLCVJLPHILJWLG-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 362.84, ALogP 3.76, HBA 6, HBD 0, PSA 72.21, QED 0.44
Compound (SMILES): CCc1ccc(C(=O)COC(=O)[C@@H](NC(N)=O)[C@@H](C)CC)cc1
InChIKey: UUUGGBRRNZPRAH-NHYWBVRUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.39, ALogP 2.06, HBA 4, HBD 2, PSA 98.49, QED 0.57
Compound (SMILES): O=C(NC(=S)NC1CCSC1=O)c1ccccc1Cl
InChIKey: URONVDSLEXGVMH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.82, ALogP 1.98, HBA 4, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(=O)[C@@]1(O)[C@H](C)CC2C3CC=C4CC(OP(=O)(O)O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: FKBKGSILHZSWAK-GJXPHQBMSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.49, ALogP 3.99, HBA 4, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1)C(=O)N(C)Cc1ccccc1
InChIKey: AAJPKRBDZASFOT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.55, ALogP 3.27, HBA 6, HBD 2, PSA 118.8, QED 0.39
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: QTCCFWJAWJFDKW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.3, ALogP 5.92, HBA 4, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): CCCC(=O)Nc1ccccc1-c1nnc(SC)nc1O
InChIKey: NHMDNQAZNVIKSP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.38, ALogP 2.7, HBA 6, HBD 2, PSA 88, QED 0.83
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)Nc3nccs3)cc2oc1=O
InChIKey: CJTCMORWHUPGFM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.37, ALogP 2.88, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): CC(NC(=O)COC(=O)c1ccc(Cl)cc1O)c1ccc(F)cc1
InChIKey: FVJGXGROSGLNSV-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 351.76, ALogP 3.22, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C(C1=C(Nc2ccccc2)c2ccccc2S(=O)(=O)N1)c1ccccc1
InChIKey: SKIUFFVGBXNDNP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.44, ALogP 3.64, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): O=C1CSc2ccccc2N1Cc1ccc(F)cc1
InChIKey: PXGBPALKARRVLE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.33, ALogP 3.46, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: FFYSVGSKVNSEGP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.31, ALogP 1.92, HBA 3, HBD 3, PSA 103.7, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(=O)N(C)C)n1
InChIKey: AZABOWBBXNPNDY-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 341.37, ALogP 0.72, HBA 7, HBD 0, PSA 82.25, QED 0.7
Compound (SMILES): O=C(Nc1nccs1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XTWZGRKXEVQUKD-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 331.4, ALogP 4.61, HBA 4, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(C(C)C)CC2)c([N+](=O)[O-])c1
InChIKey: UIKFVZMMGXKPAR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.53, ALogP 2.9, HBA 7, HBD 1, PSA 108.15, QED 0.52
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc2c(c1)OCCO2
InChIKey: JGJZFVYMUWFRMZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.36, ALogP 3.56, HBA 5, HBD 2, PSA 89.8, QED 0.74
Compound (SMILES): CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1
InChIKey: IVVLDNNTNMUFHJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.39, ALogP 2.1, HBA 8, HBD 2, PSA 98.99, QED 0.53
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)C1C
InChIKey: QJUCDWALFNFHBW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.94, ALogP 2.99, HBA 5, HBD 1, PSA 89.54, QED 0.69
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12
InChIKey: BCJPYSNZIZUSSP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.57, ALogP 3.7, HBA 7, HBD 1, PSA 98.19, QED 0.57
Compound (SMILES): Cc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1
InChIKey: JMGDCZKPKPJJOJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 3.87, HBA 6, HBD 1, PSA 97.07, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cc(CSC2=NCCN2)ccc1O
InChIKey: AGFWYGFUNPIXDH-UHFFFAOYSA-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 253.28, ALogP 1.49, HBA 6, HBD 2, PSA 87.76, QED 0.63
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1Cl
InChIKey: MHALOUDQCZKXIR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 321.79, ALogP 3.84, HBA 3, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: COWOZGHOUXRWEM-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 365.84, ALogP 2.77, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): CN(C)[C@@H]1CCC[C@@H]1OC(=O)C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: XDZZUWZCMSGGKN-VOMIJIAVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.44, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C=CCc1cc(C)ccc1OCCOCCn1ccnc1.O=C(O)C(=O)O
InChIKey: UMONSKMCLAJJEG-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 286.38, ALogP 3.02, HBA 4, HBD 0, PSA 36.28, QED 0.52
Compound (SMILES): CCSc1nnc2c(n1)OC1(CCCC1)Nc1ccccc1-2
InChIKey: ZVYHASNVVOEEEY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.41, ALogP 3.73, HBA 6, HBD 1, PSA 59.93, QED 0.85
Compound (SMILES): CC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: WFGCFWRGYKEMQQ-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 319.43, ALogP 2.59, HBA 6, HBD 0, PSA 64.85, QED 0.85
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccccc2C)cc1
InChIKey: NWLSKNLMMMVQHL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 386.45, ALogP 4.46, HBA 5, HBD 0, PSA 53.35, QED 0.49
Compound (SMILES): Cc1ccc(C)c(C(C)NC(=O)C2C3CCC(O3)C2C(=O)O)c1
InChIKey: ZOHDOFBGGUXZSD-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 317.39, ALogP 2.36, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): N#CCC(=O)c1ccccc1Oc1ccc(Cl)cc1
InChIKey: SUJSAQNUINGBKS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.7, ALogP 4.23, HBA 3, HBD 0, PSA 50.09, QED 0.78
Compound (SMILES): Cc1ccc(SC(C)c2nc(-c3ccccc3)no2)cc1
InChIKey: CRPPZWJNXLEYCA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 296.4, ALogP 4.9, HBA 4, HBD 0, PSA 38.92, QED 0.64
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)Nc2cccc(Cl)c2)n1
InChIKey: HHERYDLVXRBRLB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.88, ALogP 3.63, HBA 6, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): CC1CCN(CCOc2cccc(Br)c2)CC1.O=C(O)C(=O)O
InChIKey: UBWFMMXIVLXZLZ-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 298.22, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1
InChIKey: UZJASABMURCXEM-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 309.42, ALogP 2.84, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: YXDWWBMHAOAYDL-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 359.79, ALogP 0.52, HBA 6, HBD 1, PSA 130.56, QED 0.74
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1CCC(C)C
InChIKey: WBNVDKYUZBTIEW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.39, ALogP 3.48, HBA 6, HBD 1, PSA 85.84, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1OP1(=O)COc2ccccc2OC1
InChIKey: NOWCRBYUXKOAJQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.26, ALogP 3.52, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): Clc1ccc(NCn2cncn2)nc1
InChIKey: WRZUECBLWLADJI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 209.64, ALogP 1.4, HBA 5, HBD 1, PSA 55.63, QED 0.83
Compound (SMILES): Cc1cc(OCCOc2cccc3cccnc23)cc(C)c1Cl
InChIKey: JXRQZXBZIQEWOC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.81, ALogP 4.96, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2CCN2CCOCC2)cc1
InChIKey: QDBSMIQJRGEAFP-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 434.56, ALogP 1.56, HBA 6, HBD 1, PSA 74.35, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)no1
InChIKey: LAUMGJHMGRBTIT-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 316.32, ALogP 1.85, HBA 6, HBD 0, PSA 92.72, QED 0.63
Compound (SMILES): Cc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c(C)c1
InChIKey: ORDIKUWCJMTNKM-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 330.35, ALogP 3.34, HBA 7, HBD 0, PSA 74.04, QED 0.5
Compound (SMILES): Cc1ccccc1N(CC(=O)Nc1ccc(F)cc1)S(C)(=O)=O
InChIKey: IXPGNKOBFHESOH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.39, ALogP 2.54, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIKey: YCPCDCHMTQVASB-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 347.46, ALogP 5.18, HBA 3, HBD 0, PSA 39.19, QED 0.72