lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1O
InChIKey: NZSZVVYHEFEXHX-CXUHLZMHSA-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 315.29, ALogP 2.07, HBA 6, HBD 2, PSA 114.06, QED 0.5
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCCC4)c(=S)[nH]c3c2c1
InChIKey: HJKIVQIWEIHURY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.5, ALogP 3.34, HBA 5, HBD 2, PSA 83.12, QED 0.49
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(C(=O)O)cc3)cc2)c1
InChIKey: DHUPFODRKBZTDD-JFLMPSFJSA-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 430.5, ALogP 5.16, HBA 4, HBD 2, PSA 87.99, QED 0.38
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccco2)c2ccccc2n1
InChIKey: HZWVHAUETODUJQ-LICLKQGHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.3, ALogP 2.9, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/n3c(S)nnc3-c3cc(C)[nH]n3)ccc21
InChIKey: CPRYOLMVLYEMHD-WSDLNYQXSA-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 401.5, ALogP 4.28, HBA 7, HBD 2, PSA 76.68, QED 0.35
Compound (SMILES): Cc1cccc(C(C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1
InChIKey: SPXWYZPPOUNMNI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  18800 nM (pChEMBL 4.72599983215332)
Descriptors: MW 399.88, ALogP 5.06, HBA 4, HBD 0, PSA 58.68, QED 0.48
Compound (SMILES): Cc1ccc(C)c(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccco2)c1
InChIKey: MTXDMJWGLOZJGH-XMHGGMMESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.75, ALogP 4.15, HBA 6, HBD 1, PSA 81.26, QED 0.84
Compound (SMILES): COC(=O)c1cc(O)ccc1O
InChIKey: XGDPKUKRQHHZTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): CCOc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3OC)cc2c1
InChIKey: ZHOISXASBUHVGO-UDWIEESQSA-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 337.38, ALogP 3.34, HBA 4, HBD 2, PSA 75.71, QED 0.53
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc2ccccc2o1
InChIKey: SYWJVRFLUWEOAJ-RGVLZGJSSA-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 303.32, ALogP 3.68, HBA 3, HBD 2, PSA 70.39, QED 0.45
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2ccc3[nH]c(C)nc3c2)s1
InChIKey: CQANFDBCRNLIDG-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 3.39, HBA 4, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: BWGKTGISDMYZSF-UDWIEESQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.35, ALogP 4.25, HBA 3, HBD 2, PSA 61.69, QED 0.71
Compound (SMILES): CCc1cc(C(=O)N/N=C/c2ccc(O)cc2O)c2ccccc2n1
InChIKey: BVOPSNAVMYYQNL-RGVLZGJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 3, PSA 94.81, QED 0.5
Compound (SMILES): CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1nc[nH]n1
InChIKey: IZAQTMXLLUZPLS-ZKSHXGKMSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.51, ALogP 3.58, HBA 7, HBD 1, PSA 77.48, QED 0.81
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Br)cc1
InChIKey: BHUQHJVRFJYQEL-XDHOZWIPSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.3, ALogP 3.84, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1cc(O)cc(O)c1
InChIKey: DYRFIERMQMNKAB-FSJBWODESA-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 410.81, ALogP 3.73, HBA 6, HBD 3, PSA 108.22, QED 0.26
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2CC1=O
InChIKey: YGIBVFXPZWEDBG-CTWZREHQSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 530.67, ALogP 4.61, HBA 5, HBD 3, PSA 94.14, QED 0.4
Compound (SMILES): Cn1c(Cl)c(/C=N/OC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: LHLFONPWAYVQDE-KEBDBYFISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.2, ALogP 4.68, HBA 4, HBD 0, PSA 43.59, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2CC(=O)O)cc1
InChIKey: SKKGEOIZBPJZLM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.23, ALogP 4.3, HBA 3, HBD 2, PSA 87.49, QED 0.68
Compound (SMILES): CCOC(=O)C(C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: KUEKZBXCINTDCU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 381.82, ALogP 3.27, HBA 6, HBD 0, PSA 84.98, QED 0.63
Compound (SMILES): Cc1nn(C)c(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)c1Br
InChIKey: PCWDYIFBMDGFCY-CIAFOILYSA-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 413.28, ALogP 4.05, HBA 5, HBD 1, PSA 68.51, QED 0.51
Compound (SMILES): CO/N=C/c1ccc(Oc2ccc(C)cc2)nc1
InChIKey: LFHJLRQQGPOEDH-MHWRWJLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 242.28, ALogP 3.16, HBA 4, HBD 0, PSA 43.71, QED 0.61
Compound (SMILES): CCn1ncc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C
InChIKey: VHWHQJNQCWQELQ-KLCRIKRISA-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 498.24, ALogP 4.4, HBA 4, HBD 1, PSA 59.28, QED 0.33
Compound (SMILES): COc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)cc1
InChIKey: GJEGMRJNCYACLS-XSFVSMFZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.45, ALogP 3.13, HBA 3, HBD 2, PSA 45.65, QED 0.49
Compound (SMILES): CCCCC/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccccc1
InChIKey: HDSSVBDHPBLCQI-NJNXFGOHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.5, ALogP 4.18, HBA 3, HBD 2, PSA 70.56, QED 0.35
Compound (SMILES): CO/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: KSRSBRVDFSXNNR-UKTHLTGXSA-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 249.27, ALogP 2.18, HBA 5, HBD 0, PSA 67.97, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1N1CCCC1
InChIKey: WBSMGVNCUGTNGE-LZYBPNLTSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.3, ALogP 1.67, HBA 7, HBD 0, PSA 89.45, QED 0.48
Compound (SMILES): O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIKey: WKEYMNLZBZKLOG-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.39, ALogP 4.22, HBA 3, HBD 3, PSA 69.81, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cc3ccccc3nc2O)cc1
InChIKey: JDYREAOIIJFTHD-YBFXNURJSA-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 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): CN(/N=C/c1ccccc1O)C(=S)c1ccccc1
InChIKey: GNOWARPDNBSMLG-LFIBNONCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.36, ALogP 3.03, HBA 3, HBD 1, PSA 35.83, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c(N3CCN(S(C)(=O)=O)CC3)nc2c1
InChIKey: HVOWXYVLHAXFLB-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 74580 nM (pChEMBL 4.130000114440918)
Descriptors: MW 294.38, ALogP 0.95, HBA 4, HBD 1, PSA 69.3, QED 0.9
Compound (SMILES): C[C@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: YTQUHORAJYMUKY-DYVFJYSZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.44, ALogP 3.24, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C(CC(=O)N/N=C/c1ccccc1)NCc1ccccc1
InChIKey: XVGLDJOVUOEWLS-CPNJWEJPSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.34, ALogP 1.84, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): CCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F
InChIKey: GGAPVSCGYJFFOX-OWMDVXATSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2654 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.57, ALogP 2.88, HBA 7, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3ccc(F)c(C)c3)cc2)c2c(N)noc12
InChIKey: ACNCCUVYXQGPKZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.42, ALogP 5.18, HBA 5, HBD 3, PSA 102.41, QED 0.43
Compound (SMILES): CC(=O)c1cc(I)c(O)c2ncccc12
InChIKey: XHWRWDBCSAYROQ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 313.09, ALogP 2.75, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc3ccc(Br)cc23)cc1
InChIKey: TXCOIOMQKZPPQM-RGVLZGJSSA-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 370.25, ALogP 4.76, HBA 4, HBD 1, PSA 46.51, QED 0.53
Compound (SMILES): N#CC(c1c(F)cccc1Cl)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: BKRQCXBJBFEUEJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  706 nM (pChEMBL 6.151000022888184)
Descriptors: MW 438.29, ALogP 5.55, HBA 4, HBD 0, PSA 58.68, QED 0.42
Compound (SMILES): CCOc1ccc(Sc2cnn(Cc3cccc4ccccc34)c(=O)c2Cl)cc1
InChIKey: GIJDTNHSCXVKIH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.94, ALogP 5.65, HBA 5, HBD 0, PSA 44.12, QED 0.4
Compound (SMILES): COc1ccc2c(NC(=O)Nc3cc(C(F)(F)F)ccn3)ccnc2c1
InChIKey: SZALFSTUDMTGGL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.31, ALogP 4.3, HBA 4, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): N#CC(c1ccccc1[N+](=O)[O-])c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: VKCRTFYYUWMANJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.85, ALogP 4.66, HBA 6, HBD 0, PSA 101.82, QED 0.34
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2c(c1)OCCO2
InChIKey: LTTUFIPYUTZAIU-FBCYGCLPSA-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 472.09, ALogP 3.16, HBA 6, HBD 3, PSA 100.38, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2C)ccc1OCC(=O)N1CC(C)OC(C)C1
InChIKey: LRUMHJWUSZOFLY-KBKYJPHKSA-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 505.04, ALogP 3.99, HBA 6, HBD 2, PSA 84.42, QED 0.33
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=S)Nc1ccccc1
InChIKey: MRNMXGASLXONTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 18860 nM (pChEMBL 4.71999979019165)
Descriptors: MW 310.38, ALogP 2.65, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)CSc2ccccc21
InChIKey: YSJUUWPEUQHPJQ-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry assay
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.78, ALogP 4.71, HBA 2, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): CN(C)Cc1c(C(=O)N/N=C/C=C/c2ccccc2)nnn1-c1nonc1N
InChIKey: XAOTXJKNWFQEID-AVSIYSEJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.4, ALogP 0.72, HBA 10, HBD 2, PSA 140.35, QED 0.45
Compound (SMILES): Cc1nc(Cc2nnc(SCC(=O)c3cc(C)n(Cc4ccccc4)c3C)o2)cs1
InChIKey: VNQYKWUBLHLQMY-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 438.58, ALogP 4.87, HBA 8, HBD 0, PSA 73.81, QED 0.29
Compound (SMILES): O=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O
InChIKey: GQHMZZXJWGPHDA-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.3, ALogP 3.05, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccc(F)c(F)c1F)c1cc2ccccc2o1
InChIKey: CQFKEMYBTLNZQA-AUEPDCJTSA-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 362.31, ALogP 4.23, HBA 4, HBD 1, PSA 63.83, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)O/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: WJHVYQRWALIBIG-LDADJPATSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.36, ALogP 3.64, HBA 4, HBD 1, PSA 53.93, QED 0.53
Compound (SMILES): CCC/C(=N/CC(=O)O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: DYAIATPNXTYADT-MFOYZWKCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.36, ALogP 1.91, HBA 6, HBD 2, PSA 113.26, QED 0.57
Compound (SMILES): CSc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: PBHIPKHFSRFQAE-RQZCQDPDSA-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 320.8, ALogP 4.21, HBA 4, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): O=C(O)c1ccc(NC(c2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: PSCFZETTYRDCRM-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnesyl)QIIM and ABZ-KSKTKC(farnesyl)VIQI as substrate assessed as residual activity measured every 30 to 60 seconds for 60 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 370.41, ALogP 4.84, HBA 4, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): O=C(O)c1coc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: DIKAKLBSJAWWAX-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 3.71, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CC1CCCC(NC(=O)c2ccc(C/N=c3\c(N4CCCC4)c(O)c3=O)cc2)C1C
InChIKey: STWMCHDWLKCUEX-LKUDQCMESA-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 409.53, ALogP 2.88, HBA 5, HBD 2, PSA 82, QED 0.8
Compound (SMILES): CNC(=S)N/N=C1\CC(c2ccccc2)Oc2ccccc21
InChIKey: DFCSYAVULDGMRQ-XMHGGMMESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.41, ALogP 3.01, HBA 3, HBD 2, PSA 45.65, QED 0.66
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1I)C(C#N)=C(N)O2
InChIKey: FQBWBTKXLRVHDG-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.17, ALogP 2.54, HBA 4, HBD 2, PSA 87.72, QED 0.75
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: RBDDZPJKBDJUBZ-OGLMXYFKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.51, ALogP 4.79, HBA 4, HBD 2, PSA 83.45, QED 0.47
Compound (SMILES): Cn1cc(C(CN)c2cncc(C=Cc3ccncc3)c2)c2ccccc21
InChIKey: SJDGHXXYFFXVPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.46, ALogP 4.23, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CNC(=S)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl
InChIKey: QAHWDHIBHZMVSY-REZTVBANSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.26, ALogP 2.92, HBA 4, HBD 2, PSA 54.24, QED 0.51
Compound (SMILES): Cn1c2ccccc2c2cc(/C=N/NC(=O)c3ccc(O)cc3O)ccc21
InChIKey: ODOFSPFAMKMFLW-WSDLNYQXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.39, ALogP 3.51, HBA 5, HBD 3, PSA 86.85, QED 0.39
Compound (SMILES): Cn1cc(C(CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)O)c2ccccc21
InChIKey: DMSMXAUCEQPFBK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 389.5, ALogP 5.67, HBA 3, HBD 1, PSA 59.3, QED 0.55
Compound (SMILES): COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1O
InChIKey: VZOQOZQXLIKTDA-CXUHLZMHSA-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 286.29, ALogP 2.55, HBA 5, HBD 3, PSA 91.15, QED 0.58
Compound (SMILES): COc1ccc(Oc2c(Cl)c(C(=O)O)nn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: ROHWJBCLQMAEKJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.85, ALogP 4.51, HBA 6, HBD 1, PSA 90.65, QED 0.64
Compound (SMILES): CC1CCCC/C1=N\NC(=S)Nc1ccccc1
InChIKey: MQUIDKFTZLXHED-DTQAZKPQSA-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 261.39, ALogP 3.54, HBA 2, HBD 2, PSA 36.42, QED 0.63
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)cc1
InChIKey: WELIOCHOKHAZSR-UDWIEESQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.38, ALogP 3.31, HBA 5, HBD 2, PSA 113.28, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cccc(C(F)(F)F)c1
InChIKey: LHVMJBSFERATBZ-DJKKODMXSA-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 308.26, ALogP 3.17, HBA 3, HBD 2, PSA 61.69, QED 0.68
Compound (SMILES): O=C(c1ccc(C2CC2)o1)N(C1CCCCC1)C1CCCCC1
InChIKey: QJWORZFKJNDXOV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.46, ALogP 5.26, HBA 2, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)c2)cc1
InChIKey: VJRQRCQLTFCTFJ-SRZZPIQSSA-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 490.52, ALogP 1.81, HBA 9, HBD 3, PSA 163.59, QED 0.28
Compound (SMILES): CCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12
InChIKey: OWFXKTOLFUQPDJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.51, ALogP 5.08, HBA 5, HBD 4, PSA 109.14, QED 0.34
Compound (SMILES): O=C1CC2(CC(c3ccc(Cl)cc3)=NO2)C(=O)N1c1cccc(Cl)c1
InChIKey: XZRYZQOLWPNDNK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.21, ALogP 3.82, HBA 4, HBD 0, PSA 58.97, QED 0.75
Compound (SMILES): Cc1ccc(/N=C/c2nc(-c3ccco3)oc2O)cc1
InChIKey: HHTUHFBHQHKRDW-CXUHLZMHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.27, ALogP 3.7, HBA 5, HBD 1, PSA 71.76, QED 0.73
Compound (SMILES): COC(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: IAEGTNNTKBESKY-SSZFMOIBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.37, ALogP 4.03, HBA 6, HBD 1, PSA 83.21, QED 0.44
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3c(C)oc4ncnc(N)c34)cc2)c1
InChIKey: PMBSIXYFBNTLCB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.44, ALogP 4.99, HBA 5, HBD 3, PSA 106.07, QED 0.46
Compound (SMILES): Oc1ccc(/C=N/n2cc(-c3ccccc3)nc2S)cc1
InChIKey: UTGZMTMQRJRNIU-LICLKQGHSA-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 295.37, ALogP 3.43, HBA 5, HBD 2, PSA 50.41, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)COc2ccccc2-c2ccccc2)cc1
InChIKey: NMODLZBQQHQNSZ-HZHRSRAPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.41, ALogP 3.89, HBA 4, HBD 1, PSA 59.92, QED 0.51
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]c(C)c(C(=O)N/N=C/c3cccc(OC)c3)c2C)c1
InChIKey: MYJYHWXNINGPAF-BKHCZYBLSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.5, ALogP 3.18, HBA 6, HBD 3, PSA 117.17, QED 0.36
Compound (SMILES): Brc1cc2c(cc1/C=N/Nc1nc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2
InChIKey: JTTHAPMQJKAWGV-SRZZPIQSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.33, ALogP 1.48, HBA 11, HBD 1, PSA 106.46, QED 0.49
Compound (SMILES): O=c1c(NCc2ccc(Cl)cc2Cl)c(Nc2ccc3[nH]ncc3c2)c1=O
InChIKey: LOCWELCIOZHZHE-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.23, ALogP 3.82, HBA 5, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): O=C1/C(=N/c2ccc(O)cc2)C(Cl)=C(O)c2ccccc21
InChIKey: SWVJYUGDITUJRT-NBVRZTHBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.71, ALogP 3.83, HBA 4, HBD 2, PSA 69.89, QED 0.84
Compound (SMILES): O=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1
InChIKey: KOCUHNADGOJUPA-DHRITJCHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.53, ALogP 3.19, HBA 8, HBD 4, PSA 154.16, QED 0.19
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CC(C)(C)N)cnc(N)c34)cc2)c1
InChIKey: GSXRCPJTNIGKSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.59, ALogP 5.59, HBA 5, HBD 4, PSA 106.06, QED 0.3
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1ccc2c(c1)OCCO2
InChIKey: JJUQDPFYFUJRRH-LICLKQGHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP 2.78, HBA 5, HBD 2, PSA 71.53, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2ccccn2)ccc1Cl
InChIKey: XKCHGPCQCNUQJH-NVNXTCNLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.68, ALogP 3.09, HBA 5, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): Cc1nn(C)c(C)c1/N=C/c1c(O)ccc2ccccc12
InChIKey: RZIALXYIRNOGAQ-VCHYOVAHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 31191 nM (pChEMBL 4.510000228881836)
Descriptors: MW 279.34, ALogP 3.65, HBA 4, HBD 1, PSA 50.41, QED 0.73
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Cc2nnc(NC(=O)Nc3ccccc3)s2)cc1
InChIKey: LSJFWWWKRPWWPQ-HZHRSRAPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 451.56, ALogP 3.72, HBA 7, HBD 3, PSA 111.61, QED 0.34
Compound (SMILES): C[S+](C)[O-].Cc1[nH]c2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: OYNZFYDLHFKTAL-KEJAMGHHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 562.07
Compound (SMILES): CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1
InChIKey: QKTRIGNWBRHBFV-DUXPYHPUSA-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 265.27, ALogP 0.97, HBA 5, HBD 0, PSA 79.83, QED 0.46
Compound (SMILES): C/C(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=N\NC(=O)C(=O)Nc1cccc(C)c1
InChIKey: RPFCOZSJJVCIQD-VUTHCHCSSA-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 458.52, ALogP 4.03, HBA 5, HBD 3, PSA 108.89, QED 0.27
Compound (SMILES): COc1cc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1O
InChIKey: ALUYWDYRWYPVTP-FBCYGCLPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.37, ALogP -0.7, HBA 10, HBD 2, PSA 132.74, QED 0.44
Compound (SMILES): Cc1ccc(Nc2nc(N/N=C/c3c[nH]c4ccccc34)nc(N3CCOCC3)n2)cc1
InChIKey: XFKXAGNCDBSLLL-MFKUBSTISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.5, ALogP 3.69, HBA 8, HBD 3, PSA 103.35, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
InChIKey: UVLOSTAZXZSNCP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.94, ALogP 4.25, HBA 7, HBD 3, PSA 85, QED 0.43
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cccs2)sc2cccc(OC)c21
InChIKey: DAMRJQZZDSXAHP-MSUUIHNZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.42, ALogP 3.15, HBA 5, HBD 0, PSA 43.59, QED 0.69
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3nc[nH]n3)cc12
InChIKey: JLRRNFYWQUCREK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.41, ALogP 3.68, HBA 4, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): COc1ccccc1/C(C)=N/NC(=S)NCc1ccccc1
InChIKey: ZMYLPJFGIDIKKI-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.43, ALogP 3.08, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): CCOc1cc(Br)cc(/C=N/NC(=O)c2cccnc2)c1O
InChIKey: SHDJIAXQWCTJHH-GIJQJNRQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.2, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.63
Compound (SMILES): Cc1c(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc2n1C
InChIKey: KINGBZOGECVTFJ-YBFXNURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.37, ALogP 3.81, HBA 4, HBD 2, PSA 58, QED 0.45