lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIKey: SKRKVTLBFBNVHU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.55, ALogP 2.68, HBA 6, HBD 3, PSA 108.89, QED 0.59
Compound (SMILES): O=C(COC(=O)C1=COCCO1)Nc1ccccc1Oc1ccccc1
InChIKey: KRDCDXMMSMKGHG-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 355.35, ALogP 2.85, HBA 6, HBD 1, PSA 83.09, QED 0.8
Compound (SMILES): C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccn3)c(OC)c2)SC1=S
InChIKey: XRAIHVFMHNAKLQ-GZTJUZNOSA-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 477.41, ALogP 4.82, HBA 6, HBD 0, PSA 51.66, QED 0.32
Compound (SMILES): NC(=O)C1CC(O)CN1c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12
InChIKey: XAIQGMLTYMTMMJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.54, ALogP 1.62, HBA 8, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): CN(C)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccco1
InChIKey: ZLTFYGZUNMDWGS-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  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 424.48, ALogP 2.69, HBA 6, HBD 1, PSA 96.69, QED 0.53
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NC1CCCCCCC1
InChIKey: VLKYZZXNZIYMOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.49, ALogP 2.75, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C(C)C)c1
InChIKey: DPMNKLSPHSNERN-FQEVSTJZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 475.52, ALogP 4.5, HBA 6, HBD 2, PSA 89.55, QED 0.5
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2cc(Cl)c(OC)cc2OC)cc1
InChIKey: YBJCKIPMRWHWGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.81, ALogP 3.15, HBA 6, HBD 1, PSA 90.93, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: QWUYMPAGXUXOLA-LFIBNONCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 3.69, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: YMLMHVPSMBQVLI-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.4, ALogP 1.97, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1cccc(-n2nc(CC#N)c(C#N)c2N)c1
InChIKey: SVPIMNKODWXZSK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.27, ALogP 1.7, HBA 5, HBD 1, PSA 91.42, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)N1Cc1ccccc1
InChIKey: FZAVMCIZECKVHM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.78, ALogP 2.49, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COCc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)o1
InChIKey: TVGOMZAPJMONMH-LEDOBFOHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.49, ALogP 3.67, HBA 4, HBD 0, PSA 45.92, QED 0.79
Compound (SMILES): O=C(NCc1ccco1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1
InChIKey: KQCQGEYZLJOMSC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.81, ALogP 1.16, HBA 5, HBD 2, PSA 100.88, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)c1cccs1)c1nnc2ccccn12
InChIKey: SJXQDWDBEWZKRA-NSHDSACASA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.45, ALogP 3.02, HBA 6, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): CC(C)(C(=O)O)n1cncn1.Cl
InChIKey: UDRIUYPQDJSXML-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 155.16, ALogP 0.1, HBA 4, HBD 1, PSA 68.01, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(C)nnc2S)cc1
InChIKey: AMEOKRGVIFDWLE-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 205.29, ALogP 2.17, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCOCCCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: NJWWAZHDYXDYCY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.54, ALogP 1.63, HBA 7, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)c2ccc3c(c2)ncn3C2CCCC2)C1
InChIKey: MXDHDTCJBCRPJV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.55, ALogP 4.25, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): Cc1cc(S(=O)(=O)n2ccnc2)c(Cl)cc1Cl
InChIKey: AKBKEAZGWMSDAV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.16, ALogP 2.74, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: FBJVBNCWHHCFAJ-AIOIJQMESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 640.62, ALogP 1.76, HBA 7, HBD 4, PSA 172.29, QED 0.34
Compound (SMILES): Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
InChIKey: IMGBDCZKJNVLSA-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 434.97, ALogP 4.1, HBA 7, HBD 2, PSA 80.48, QED 0.46
Compound (SMILES): CCC(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)CC)c3)o2)c1
InChIKey: KDALEXLATPDJJG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 364.41, ALogP 4.1, HBA 5, HBD 2, PSA 97.12, QED 0.69
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)Nc3cccnc3)o2)cc1
InChIKey: MUJJOVYQYSVVTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.36, ALogP 3.9, HBA 5, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): Cc1c(-c2cccc(NC(=O)c3ccco3)c2)nc2ncccn12
InChIKey: MXYVBSXWDFKDDB-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 318.34, ALogP 3.55, HBA 5, HBD 1, PSA 72.43, QED 0.63
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)NCC2CCCO2)ccc1Cl
InChIKey: JASFFPDMUDMTLH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 319.77, ALogP 1.5, HBA 4, HBD 2, PSA 92.7, QED 0.86
Compound (SMILES): Cc1cccc(C2Nc3ccccc3C(=O)N2c2ccccc2)n1
InChIKey: XOMZIARGIYGRDS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.38, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)CCCC(=O)NCc2ccccc2)no1
InChIKey: HKBGUFIMMBOILW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.35, ALogP 2.41, HBA 4, HBD 2, PSA 84.23, QED 0.82
Compound (SMILES): COc1ccc2c(c1)c(C(=O)CN1CCC3(CC1)OCCO3)c(C)n2C
InChIKey: YNDRAOWBGFVAOO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.44, ALogP 2.52, HBA 6, HBD 0, PSA 52.93, QED 0.79
Compound (SMILES): COC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC
InChIKey: OKPMLLDNPPMKRZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.37, ALogP 2.91, HBA 8, HBD 0, PSA 114.2, QED 0.17
Compound (SMILES): CC(C)(Oc1ccc(-c2ccco2)cc1)C(=O)O
InChIKey: FVEIRTGLVWCNCX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.26, ALogP 3.19, HBA 3, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): CCCOc1ccc(N)cc1N.Cl
InChIKey: CDDYTUWCEFPNFX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 166.22, ALogP 1.64, HBA 3, HBD 2, PSA 61.27, QED 0.67
Compound (SMILES): CC(C)Cn1cc(C(=O)NCC2CCCO2)c2c3ccccc3n(C)c2c1=O
InChIKey: VIHNWMZSOCQWNX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 3.06, HBA 5, HBD 1, PSA 65.26, QED 0.74
Compound (SMILES): CC(CN(C)Cc1ccccc1)OC(=O)C1COc2ccccc2O1.Cl
InChIKey: UZITUIPKCAPROY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.41, ALogP 2.89, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CC(=O)c1ccc2c3c(cccc13)C(=O)N(CCc1ccccc1)C2=O
InChIKey: IYQGUSRVQQAKLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.38, ALogP 3.88, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)NCc2nc3ccccc3[nH]2)cc(OC)c1OC
InChIKey: PAMAJWIGIKMXHA-CMDGGOBGSA-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 367.41, ALogP 2.92, HBA 5, HBD 2, PSA 85.47, QED 0.63
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccoc1
InChIKey: IHZCJVANZPHHSU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.26, ALogP 2.09, HBA 5, HBD 1, PSA 89.25, QED 0.83
Compound (SMILES): Cc1cccc(OCc2nnc(SCn3nnc4ccccc4c3=O)o2)c1
InChIKey: YCDBNAWNULHPER-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 381.42, ALogP 2.81, HBA 9, HBD 0, PSA 95.93, QED 0.47
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1
InChIKey: DNALEPQAQDYUJE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.44, ALogP 4.22, HBA 5, HBD 1, PSA 89.27, QED 0.64
Compound (SMILES): Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2ccccn2)c1
InChIKey: XMKYNKRNHSQDDC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.33, ALogP 1.94, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): CCOc1cc2c(cc1/C=C/C(=O)O)OC(C)C2
InChIKey: IEVIGEWGDQZBOB-SNAWJCMRSA-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 248.28, ALogP 2.51, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCCCCC1
InChIKey: KZLCCMBSJDXNDG-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 203.28, ALogP 2.7, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCOc1cccc(C(=O)NC2CCCCC2)c1
InChIKey: WVELEGYJTOJDST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 247.34, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1
InChIKey: TUGWZWGVQXWUQI-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 406.4, ALogP 4.68, HBA 4, HBD 0, PSA 55.57, QED 0.65
Compound (SMILES): Cn1c(/C=C/c2ccc(Br)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIKey: AXMIZDJVWITSNC-VMPITWQZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.17, ALogP 1.93, HBA 6, HBD 0, PSA 87.14, QED 0.61
Compound (SMILES): Cc1cc(C)n2nc(C(=O)NCCc3ccccc3)nc2n1
InChIKey: DSXPXNOMTNUMNH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.35, ALogP 1.71, HBA 5, HBD 1, PSA 72.18, QED 0.8
Compound (SMILES): CNC(=O)c1c(Br)cnn1-c1ccc(C)cc1
InChIKey: STHWVJYLUPJENK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.15, ALogP 2.3, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COc1ccccc1C1(O)C(=O)Nc2ccccc21
InChIKey: YIJBXDZATQQRMG-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 255.27, ALogP 1.88, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COCC(C)n1c(SCc2cc(C(=O)OC)c(C)o2)nc2ccccc2c1=O
InChIKey: OGYYMJTUUNAJJO-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 402.47, ALogP 3.58, HBA 8, HBD 0, PSA 83.56, QED 0.34
Compound (SMILES): CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccs1
InChIKey: JUFWPDXGENEJHJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.51, ALogP 4.13, HBA 5, HBD 0, PSA 53.76, QED 0.6
Compound (SMILES): CCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIKey: JGOLFYKTVLYSDQ-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 394.91, ALogP 3.5, HBA 8, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1ccccc1-c1nnc(-c2ccccc2)o1
InChIKey: WDPXIAJUPYWBHS-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 376.44, ALogP 4.38, HBA 5, HBD 0, PSA 73.06, QED 0.52
Compound (SMILES): CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: HXHULZQVWUJWIV-PPVYKKJJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.29, ALogP 1.09, HBA 4, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): CCCCCCn1c(=O)[nH]c2nc3cc(N)c(C)cc3nc2c1=O
InChIKey: NBZBKNQATXSMDF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.39, ALogP 2.1, HBA 6, HBD 2, PSA 106.66, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: DKSUFHIZSDQLPY-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 412.45, ALogP 2.52, HBA 7, HBD 1, PSA 97.18, QED 0.6
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1
InChIKey: JWQDDMNOFLXSDL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.39, ALogP 3.95, HBA 5, HBD 2, PSA 75.96, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)Cc2cc3cc(OC)ccc3nc2O)cc1
InChIKey: MLAUSULBYMVQSR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.54, ALogP 5.2, HBA 6, HBD 1, PSA 81.12, QED 0.36
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1
InChIKey: AJPUJTAMBSRTEG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 268.29, ALogP 1.35, HBA 4, HBD 1, PSA 87.04, QED 0.82
Compound (SMILES): CCSCCNC(=O)c1cncc(Br)c1
InChIKey: MHXYCZFXLCKWIZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.2, ALogP 2.33, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCCc1nn(C)c2c(O)nc(-c3cc(S(=O)(=O)NC)ccc3OCC)nc12
InChIKey: GKZNGUDKSOWSDV-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 405.48, ALogP 2, HBA 8, HBD 2, PSA 119.23, QED 0.62
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21
InChIKey: STARTUSEPHAJAL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.45, ALogP 4.7, HBA 5, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: SVIGACCCRFBKMR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 260.72, ALogP 3.22, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1
InChIKey: PBTXRORYKHTWAA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.52, ALogP 1.49, HBA 7, HBD 0, PSA 110.02, QED 0.65
Compound (SMILES): CC1=C(/C=C/c2ccccc2)CCN(C)C1.Cl
InChIKey: JMSQTMXZCLQTKT-HRNDJLQDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 213.32, ALogP 3.35, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCN(CC1CC1)C(=O)Nc1ccccc1C
InChIKey: ITPPSXDIUDTKBS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.35, ALogP 3.65, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccccc1F)N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: QYVUDFTVUORIIT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.44, ALogP 2.21, HBA 4, HBD 1, PSA 69.3, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: CBNOIGRBFUWGEN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.45, ALogP 4.45, HBA 6, HBD 1, PSA 88.37, QED 0.53
Compound (SMILES): Cc1ccc(C)c(NC(=S)N2CCCC2)c1
InChIKey: DRSKLOKJLHHMPB-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 234.37, ALogP 3.1, HBA 1, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): O=C(CSCC(=O)Nc1ccc2ccccc2c1)NCc1ccccc1
InChIKey: LLOIYKCRRGYMMK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.47, ALogP 3.83, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])cc1
InChIKey: VKTZQGNPIUCLOL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 398.38, ALogP 2.67, HBA 9, HBD 2, PSA 135.66, QED 0.49
Compound (SMILES): Cc1c(O)c2c3c(cccc3c1O)C(=O)N(c1ccccc1)C2=O
InChIKey: FHUPLYMVBIGOOJ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP 3.36, HBA 4, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): CNc1ncc(C(=O)c2ccc(Br)cc2)s1
InChIKey: YALMKAJOGCWREK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.18, ALogP 3.18, HBA 4, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1CCOc1ccccc1Cl
InChIKey: APRMNRPQKUTJHA-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 329.79, ALogP 3.73, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): CC(C)N=C(NC#N)SCc1ccccc1
InChIKey: GKNAZBKFCXFIFZ-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 233.34, ALogP 2.75, HBA 3, HBD 1, PSA 48.18, QED 0.38
Compound (SMILES): CCc1n[nH]c(SCc2cc(Cl)ccc2OC)n1
InChIKey: LAUSKOUGFSFMMF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.78, ALogP 3.32, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): COCCCN1CN(Cc2ccccc2)CN=C1S
InChIKey: QYYSBTGIVLTFAO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.41, ALogP 2.04, HBA 4, HBD 1, PSA 28.07, QED 0.64
Compound (SMILES): COc1ccccc1N(CC1CO1)S(=O)(=O)c1ccccc1
InChIKey: LDSMNZLMXLWRGA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.38, ALogP 2.29, HBA 4, HBD 0, PSA 59.14, QED 0.77
Compound (SMILES): N#Cc1c(O)nc(N2CCCCCC2)nc1-c1ccccc1
InChIKey: OEWDJSAXCIUTRE-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 294.36, ALogP 3.1, HBA 5, HBD 1, PSA 73.04, QED 0.92
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: ZNKMEDRTTCAOSU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.85, ALogP 5.21, HBA 3, HBD 2, PSA 46.43, QED 0.61
Compound (SMILES): CSCCC(NC(=O)C1CCC(C)CC1)C(=O)NCCN1CCC(C)CC1
InChIKey: RDXGWTQVBXNKEE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 397.63, ALogP 2.9, HBA 4, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): Cc1ccccc1-c1nn2c(-c3ccccc3)nnc2s1
InChIKey: JYZKKYDMIQUISY-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 292.37, ALogP 3.83, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1
InChIKey: SLRBOMATNPSAKZ-NSYGIPOTSA-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 477.59, ALogP 4.6, HBA 6, HBD 3, PSA 96.47, QED 0.31
Compound (SMILES): CCOC(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: MJGLQPZIIGAXJZ-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 250.32, ALogP 2.23, HBA 5, HBD 0, PSA 62.98, QED 0.61
Compound (SMILES): CC(NC(=O)C(=O)NN=C1CCCCCC1)c1ccccc1
InChIKey: MFDDKPXRWWRPTI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.39, ALogP 2.69, HBA 3, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIKey: SIBXWNVLNHHOSZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.39, ALogP 1.16, HBA 9, HBD 1, PSA 125.16, QED 0.72
Compound (SMILES): COc1cccc(CNC(=O)CCc2nnc(C3CCCCC3)o2)c1
InChIKey: GNWJIGYLFPABGZ-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 343.43, ALogP 3.37, HBA 5, HBD 1, PSA 77.25, QED 0.83
Compound (SMILES): N#Cc1ccc(C(c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: RLRWNJQOIRCHKJ-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 426.57, ALogP 4.7, HBA 6, HBD 0, PSA 70.63, QED 0.57
Compound (SMILES): COC(=O)Cc1cnc(NC(=O)C2C3CCC(C3)C2C(=O)O)s1
InChIKey: NJTABUOLHYYUDX-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 338.39, ALogP 1.54, HBA 6, HBD 2, PSA 105.59, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: KEESIIRMLIIADF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.58, ALogP 3.39, HBA 9, HBD 2, PSA 126.38, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc(SCc2cccc3ccccc23)nc1N
InChIKey: DIONLSXNJVOXCD-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 339.42, ALogP 3.68, HBA 6, HBD 1, PSA 78.1, QED 0.43
Compound (SMILES): CCSc1nnc2ccc(-c3ccc(C)cc3)nn12
InChIKey: DBRPQQMAOMTRMK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.36, ALogP 3.21, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SCC3)cc1
InChIKey: QHVZBTWZVYBUMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.54, ALogP 3.31, HBA 9, HBD 1, PSA 99.25, QED 0.44