lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: ZNRLYGWSTRSOLN-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 482.61, ALogP 2.33, HBA 8, HBD 1, PSA 85.69, QED 0.27
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc21
InChIKey: ILBQVXOEHJKWHN-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 322.32, ALogP 2.07, HBA 5, HBD 1, PSA 81.31, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NN=C(C(C)=O)C(C)=O)cc1
InChIKey: XTGBTGLTNKSGOH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 339.42, ALogP 1.66, HBA 6, HBD 1, PSA 95.91, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)n2cccn2)c(Cl)cc1Cl
InChIKey: NPJJEPLFIHGSSH-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.27, ALogP 2.91, HBA 5, HBD 0, PSA 72.27, QED 0.8
Compound (SMILES): CCN(CC)C(=O)CSc1nnc2cc(C)c3ccccc3n12
InChIKey: CUNYKACRJDMKGJ-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 328.44, ALogP 3.15, HBA 5, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): CCOc1cc(/C=C2\SC(=N)N(c3nonc3N)C2=O)ccc1OCCN1CCOCC1
InChIKey: GHNKMKWEKXBOFY-JVHNBCIUSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.52, ALogP 1.82, HBA 11, HBD 2, PSA 140.03, QED 0.56
Compound (SMILES): COc1ccc(CNS(=O)(=O)NCc2ccccc2)cc1OC
InChIKey: CAJTUYADZMGYHS-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 336.41, ALogP 1.83, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: HKURJEJWWDJBHL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.92, ALogP 1.66, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): O=C(c1oc(=O)c2ccccc2c1-c1ccccc1)N1CCC(O)CC1
InChIKey: AFGHEWCYMKVLDH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.39, ALogP 3.06, HBA 4, HBD 1, PSA 70.75, QED 0.77
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C/C=C/c2ccccc2)C1
InChIKey: CCQWOIXWKAQARO-XYOKQWHBSA-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 300.45, ALogP 3.28, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIKey: FYJHLUIRIJDHHZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.36, ALogP 0.21, HBA 7, HBD 2, PSA 119.21, QED 0.71
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3)c(OC)c2)cc1
InChIKey: GCICNIFHNOZQPN-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.48, ALogP 3.54, HBA 6, HBD 2, PSA 106.62, QED 0.57
Compound (SMILES): CCn1c(C)[n+](C)c2cc(S(=O)(=O)N(C)C)ccc21.[I-]
InChIKey: LXIYGPWUYIGTFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 1.04, HBA 3, HBD 0, PSA 46.19, QED 0.79
Compound (SMILES): CCC(CC)C(=O)NCc1ccccc1Cl
InChIKey: CGDLIXPRGCMSLJ-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 239.75, ALogP 3.39, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCN(CCCNC(=O)C1CCCN(S(=O)(=O)CC)C1)c1cccc(C)c1
InChIKey: TWMTXWNEIMSPJR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.57, ALogP 2.39, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): Cc1cccc(C)c1NC(=O)NCCSc1snnc1C
InChIKey: LIHPOXGYNBUVAD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): C#CCn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O
InChIKey: BTNSFPFBEWFEHP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.3, ALogP 1.74, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc(OC)c1OC
InChIKey: XSOJSWOJCVCGQL-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 486.48, ALogP 2.23, HBA 10, HBD 0, PSA 106.06, QED 0.36
Compound (SMILES): COc1cc(-c2nnc(SCc3cc(=O)oc4cc(O)c(O)cc34)o2)cc(OC)c1OC
InChIKey: QXJLEZHDRYBRPB-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 458.45, ALogP 3.57, HBA 11, HBD 2, PSA 137.28, QED 0.24
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc4c(c3)OCCO4)sc2c1.Cl
InChIKey: QGWQVCSLSKFFEH-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 425.55, ALogP 4.23, HBA 6, HBD 0, PSA 54.9, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PIIIPIIRBCFRKK-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 325.32, ALogP 2.03, HBA 5, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): Oc1ccc(C(=S)N2CCCC2)cc1
InChIKey: KKJBBXUCSNBWJW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.3, ALogP 2.16, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CN1CCN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: DRVMXAZWDLEBEY-NBVRZTHBSA-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 469.95, ALogP 2.44, HBA 8, HBD 0, PSA 98.78, QED 0.54
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: AOEUKKNKQFFDTL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.44, ALogP 3, HBA 6, HBD 1, PSA 87.95, QED 0.61
Compound (SMILES): O=C(CSc1ncccn1)N1CCN(Cc2ccccc2)CC1
InChIKey: IJZRBFCFCKNZFJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.44, ALogP 1.91, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): C=CCc1ccc(OCc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)o2)c(OC)c1
InChIKey: LZQGEFIFTGUGOD-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 420.47, ALogP 4.81, HBA 5, HBD 2, PSA 89.8, QED 0.49
Compound (SMILES): COc1cc(NC(=O)CCN2CCN(c3ccccc3F)CC2)cc(OC)c1
InChIKey: FQRMNRIBFZUIRQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.46, ALogP 2.99, HBA 5, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3c(sc4ccccc43)c2=O)cc1
InChIKey: NTTXTAJTRHBLGK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.63, ALogP 4.36, HBA 7, HBD 1, PSA 73.22, QED 0.32
Compound (SMILES): N#CC(C#N)=C1c2cc(S(N)(=O)=O)ccc2-c2ccc(S(N)(=O)=O)cc21
InChIKey: PILCGZCFXRDLSJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.41, ALogP 0.81, HBA 6, HBD 2, PSA 167.9, QED 0.62
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1
InChIKey: DZBMMRVUXHYMQJ-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 336.44, ALogP 3.8, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccncc4)c32)cc([N+](=O)[O-])c1O
InChIKey: CKSPWZPAXMIEMS-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 420.39, ALogP 2.7, HBA 9, HBD 3, PSA 173.21, QED 0.41
Compound (SMILES): Oc1nc(S)nc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: RDOYIIXOUOZADA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.33, ALogP 3.77, HBA 6, HBD 2, PSA 58.9, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)c3C2=O)CC1
InChIKey: HDZVIRPSAGSQDY-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 542.66, ALogP 3.55, HBA 6, HBD 1, PSA 116.33, QED 0.55
Compound (SMILES): COc1cccc2cc(C(=O)N3CCN(c4ccccc4F)CC3)c(=O)oc12
InChIKey: LWLZLENLRHXOCY-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 382.39, ALogP 2.9, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): Nc1ccc2ncccc2c1N
InChIKey: NQVVFKIVIFJKLA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 159.19, ALogP 1.4, HBA 3, HBD 2, PSA 64.93, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2
InChIKey: VBQCZZTXBGVUNM-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 306.39, ALogP 2.33, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCOC(=O)CN=C(S)N(Cc1ccccc1)Cc1ccccc1F
InChIKey: HYSTUYPNQLVMPZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.45, ALogP 3.68, HBA 3, HBD 1, PSA 41.9, QED 0.35
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)NCc3cccs3)nc12
InChIKey: YKQOKTLRDVWYNB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.47, ALogP 3.88, HBA 5, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCCN(Cc2ccc(F)cc2)C1
InChIKey: QYDJBFWYHJOIEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.92, ALogP 4.87, HBA 2, HBD 1, PSA 18.84, QED 0.47
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: CDUVWTGHBPVQFP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.47, ALogP 4.87, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: DQAQENDWSZIMQA-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 388.49, ALogP 2.65, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)C1CCC(=O)N(C2CCCC2)C1
InChIKey: VJNSVQLTBMYMAV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.7, HBA 3, HBD 1, PSA 69.3, QED 0.92
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIKey: DRXDZLLFMAQSLE-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 341.44, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)C1COc2ccccc2O1
InChIKey: KFHNWZAHXVOPRQ-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 338.32, ALogP 2.31, HBA 5, HBD 2, PSA 103.79, QED 0.76
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)N1CCCc2ccccc21
InChIKey: XBDYGWYLASLBQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.39, ALogP 2.74, HBA 3, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): CC1CC1C(=O)OCC(=O)Nc1ccc2[nH]c(O)nc2c1
InChIKey: HMBSIIBOLKFHGJ-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 289.29, ALogP 1.41, HBA 5, HBD 3, PSA 104.31, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cnnn1
InChIKey: YGNSXXPYVCIUIN-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.43, ALogP 0.79, HBA 7, HBD 1, PSA 110.08, QED 0.84
Compound (SMILES): C=Cc1cccc(C)c1
InChIKey: JZHGRUMIRATHIU-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 118.18, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CC(C)c1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: WFZJDTQWEQDHNX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.56, ALogP 4.11, HBA 5, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): C=CCn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O
InChIKey: CUXLJZCGLQCOFH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.39, ALogP 3.09, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)cc1
InChIKey: PXJOTEZFDIEDSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.53, ALogP 3.27, HBA 6, HBD 1, PSA 98.5, QED 0.74
Compound (SMILES): Cc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIKey: HRRVXHDUCMWQLA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.83, ALogP 4.1, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1
InChIKey: NYNCEPBHHBFHEG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489, ALogP 4.02, HBA 6, HBD 1, PSA 95.75, QED 0.58
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCC3)o2)c1
InChIKey: JMQQUFMWIYYYFA-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 404.53, ALogP 2.92, HBA 5, HBD 1, PSA 79.62, QED 0.65
Compound (SMILES): O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: FKXJJWRCFAZTFM-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 393.9, ALogP 2.45, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CC(C)OC(C)C1
InChIKey: NMGGUUNLKIZIRH-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 375.43, ALogP 2.01, HBA 6, HBD 2, PSA 92.89, QED 0.78
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)c2ccccc2n1
InChIKey: NHQSEMBQYAMMIK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.52, ALogP 5.24, HBA 4, HBD 2, PSA 85.08, QED 0.48
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIKey: LHTJBSHDDMLMGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.23, ALogP 3.42, HBA 4, HBD 0, PSA 60.96, QED 0.63
Compound (SMILES): CCC(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
InChIKey: UQRCCFNOJPLRFM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 418.54, ALogP 2.5, HBA 6, HBD 2, PSA 101.05, QED 0.59
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3ccc(OCc4cc(=O)n5nc(CC)sc5n4)c(OC)c3)C(=O)N=C2S1
InChIKey: MUSDKGOTOVMEHM-QOAJVQELSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 523.6, ALogP 3.33, HBA 11, HBD 1, PSA 134.6, QED 0.47
Compound (SMILES): CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: MTBWFZLNRWUGNK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.4, ALogP 2.8, HBA 4, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1
InChIKey: WWXYMIPQPXOWRH-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 365.39, ALogP 3.41, HBA 4, HBD 4, PSA 99.69, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: IKMHYADGPIENIJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 353.46, ALogP 4.04, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCOc1ccccc1N/C=C(\C#N)c1nc2ccccc2n1C
InChIKey: XHYJRJMAYWZGIJ-BUHFOSPRSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 318.38, ALogP 3.95, HBA 5, HBD 1, PSA 62.87, QED 0.72
Compound (SMILES): CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIKey: BXSFJQWVBAZTMC-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 485.59, ALogP 3.99, HBA 7, HBD 2, PSA 98.14, QED 0.4
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NCc1ccco1
InChIKey: TUPSEXYPENXWQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.57, ALogP 3.89, HBA 7, HBD 2, PSA 83.56, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(F)cc1)c1nccn12
InChIKey: UYMZHMLAYWPWIC-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 335.34, ALogP 3.87, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): Cc1nn(CCN)c(C)c1Cl.Cl
InChIKey: YJMWCJQBWODKCT-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 173.65, ALogP 1.11, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccncc2)c1
InChIKey: BBBFJQNOHMIDGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.3, ALogP 2.72, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): N=P(N1CCOCC1)(N1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CGETXASQRMRDAE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.45, ALogP 3.23, HBA 3, HBD 1, PSA 48.79, QED 0.79
Compound (SMILES): O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCO2
InChIKey: ACAWTTZRNVKZPZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.33, ALogP 2.86, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): CCc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: ZKYIZYXZIIAICY-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 475.39, ALogP 4.69, HBA 5, HBD 0, PSA 77.9, QED 0.39
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3ccncc3)c(O)nc12
InChIKey: UIIYUPPDWRPNCQ-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 373.41, ALogP 4.08, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1
InChIKey: KDTDBSRHGARCAV-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 322.46, ALogP 2.94, HBA 4, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C(c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1)N1CCc2ccccc2C1
InChIKey: WNVQEDCINZBALB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.49, ALogP 2.69, HBA 5, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCOCC1)c1ccco1
InChIKey: BWRSXBQALWLEAB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.35, ALogP 1.48, HBA 5, HBD 1, PSA 67.6, QED 0.91
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: ZAWOBFAEHBELNW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.57, ALogP 2.63, HBA 8, HBD 3, PSA 141.95, QED 0.49
Compound (SMILES): CC1CN(C(=O)c2ccncc2)CC(C)O1
InChIKey: JLMUOLDNTODLMT-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 220.27, ALogP 1.33, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)CNC(=O)c2ccc(C)o2)c1
InChIKey: YIBYBBOUTVMDGQ-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 288.3, ALogP 1.97, HBA 4, HBD 2, PSA 80.57, QED 0.88
Compound (SMILES): O=C(NCCc1nnc2ccc(NCc3ccc(F)cc3)nn12)c1ccccc1
InChIKey: UACNYTBMQARPGT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.42, ALogP 2.85, HBA 6, HBD 2, PSA 84.21, QED 0.51
Compound (SMILES): O=C1N=C(Nc2ccccn2)SC1Cc1ccc(Cl)cc1
InChIKey: FNQSFQDQLXDDNB-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 317.8, ALogP 3.39, HBA 4, HBD 1, PSA 54.35, QED 0.94
Compound (SMILES): CCOc1ccc(NC(=O)N(C2CCCCCC2)C2CCN(C(C)=O)CC2)cc1
InChIKey: DMUPOSFADGZISK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.55, ALogP 4.65, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cl.Clc1ccccc1CSC1=NCCCN1
InChIKey: IGBYVLPLKYJBGQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 240.76, ALogP 2.92, HBA 3, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2ccco2)cc1
InChIKey: RCYIOYVAGSSKOG-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 289.29, ALogP 1.76, HBA 5, HBD 1, PSA 77.77, QED 0.82
Compound (SMILES): CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1
InChIKey: UVONKHXLLMIBGD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.54, ALogP 4.62, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)c(OC)c1OC
InChIKey: XIMZJFNCYZDEBJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.49, ALogP 2.73, HBA 7, HBD 1, PSA 94.92, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=O)oc3ccccc32)cc1
InChIKey: GFWJFUAUJKMTEJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.31, ALogP 2.14, HBA 5, HBD 0, PSA 69.28, QED 0.72
Compound (SMILES): COc1ccc2cc3cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)oc3nc2c1
InChIKey: UZIBVIIPOPOXRA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.41, ALogP 4.27, HBA 7, HBD 1, PSA 92.05, QED 0.51
Compound (SMILES): CCc1cc2c(=O)c(-c3nc(C)cs3)c(CCCC(=O)O)oc2cc1O
InChIKey: CAIIQVGXMXEZRA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.43, ALogP 3.9, HBA 6, HBD 2, PSA 100.63, QED 0.68
Compound (SMILES): O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)Nc1ccccc1O
InChIKey: GWPVCZBVBBJONV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.79, ALogP 2.24, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): CCCCCCCN1C2=NCCN2c2ccccc21.Cl
InChIKey: PNRGHNAEGUVDSE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.38, ALogP 3.65, HBA 3, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3ccccc3C)CC2)c1
InChIKey: WEPMOYQJUSUEGW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.48, ALogP 4.04, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1
InChIKey: NPDXELKJBXATGY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.52, ALogP 3.05, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: IZEBNQYWTYVWLB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.35, ALogP 2.82, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1
InChIKey: SAXVJSXOPZTSNN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.46, ALogP 1.26, HBA 5, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): CCOCc1c(C(=O)NC2=C(C(=O)OCC)C(CC)=Nc3ccccc3N2)oc2ccccc12
InChIKey: ALBGZIDOKVEHKC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.52, ALogP 5.08, HBA 7, HBD 2, PSA 102.16, QED 0.45