lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCc2nc(N)oc2CC1
InChIKey: ZNXAJGZPUQOEDZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 181.24, ALogP 0.68, HBA 4, HBD 1, PSA 55.29, QED 0.69
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChIKey: CUJUUWXZAQHCNC-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIKey: NTNYHMJYSGPGCQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using MCAAVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.34, ALogP 2.67, HBA 3, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O
InChIKey: MLCYRSPCPRZKNI-QPEQYQDCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.22, ALogP 3.6, HBA 2, HBD 3, PSA 82.19, QED 0.71
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O
InChIKey: WFEYKXAXXWJCGD-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: JDISROKFUAYCBM-NDENLUEZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21
InChIKey: CEFJMJRPRONXNH-UNOMPAQXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 372.42, ALogP 4.5, HBA 2, HBD 3, PSA 82.19, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: XLHWOGDAUMWGHR-BKUYFWCQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: IYOHDJYJJGGYFL-DHDCSXOGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.38, ALogP 3.15, HBA 3, HBD 3, PSA 91.42, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: JAKZLBJBNMIQMP-BKUYFWCQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: MPBRWFJYTOVGPY-MOSHPQCFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1CCC(=O)O
InChIKey: APYYTEJNOZQZNA-MOSHPQCFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.45, ALogP 4.81, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIKey: PBQQBKGLQWKLKQ-QPEQYQDCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.34, ALogP 2.53, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Group IIE secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUL3
Assay: Inhibition of mouse group2E phospholipase A2 fluorimetric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)cc1
InChIKey: RDIYTLWMJLEVPM-NDENLUEZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: IZKQKZYHPAYOKJ-UNOMPAQXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c(C)c1CCC(=O)O
InChIKey: NCORNUPANAVMRQ-ZSOIEALJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.43, ALogP 1.79, HBA 4, HBD 4, PSA 142.35, QED 0.58
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O
InChIKey: AVQJNCBAUVLRRN-ZSOIEALJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.36, ALogP 2.84, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O
InChIKey: CQXPYMNBBOWLME-ZSOIEALJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.25, ALogP 3.9, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1
InChIKey: YAHVZVQVATYZMK-NDENLUEZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: OYFXUFAPLNTDRA-BKUYFWCQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 4.9, HBA 3, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: FTYXAWPLQFJPBB-ZSOIEALJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.35, ALogP 2.84, HBA 3, HBD 3, PSA 91.42, QED 0.74
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21
InChIKey: YLOCIDYFMMJTMC-QPEQYQDCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.41, ALogP 1.48, HBA 4, HBD 4, PSA 142.35, QED 0.59
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: XZLCDAKBNFQCMU-JYRVWZFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from cloned human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChIKey: CUJUUWXZAQHCNC-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIKey: NTNYHMJYSGPGCQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal full length SARS-CoV-2 Main protease using Thr-Ser-Ala-Val-Leu-Gln-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 330.34, ALogP 2.67, HBA 3, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: XLHWOGDAUMWGHR-BKUYFWCQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 kinase expressed in insect cell by HTRF detection method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1CCC(=O)O
InChIKey: APYYTEJNOZQZNA-MOSHPQCFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of rhFGF2-induced cellular proliferation of HUVEC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.45, ALogP 4.81, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC3/N-CoR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay in presence of 0.2 mM H2O2 (Rvb = 0.018 uM)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: XZLCDAKBNFQCMU-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: XLHWOGDAUMWGHR-BKUYFWCQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of rhFGF2-induced cellular proliferation of HUVEC
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 after 60 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC3/N-CoR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay in presence of 0.4 mM H2O2 (Rvb = 0.018 uM)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity on nociceptin-induced [35S]GTP-gamma-S binding to ORL1 expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 after 60 mins by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC3/N-CoR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay in presence of 1 mM H2O2 (Rvb = 0.018 uM)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1827 nM (pChEMBL 5.739999771118164)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Target: 3-oxoacyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D6
Assay: Inhibition of FabG
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 after 60 mins by fluorescence assay
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorimetric assay in presence of DTT
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse group2V phospholipase A2 fluorimetric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorimetric assay in presence of DTT
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 after 60 mins by fluorescence assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.403 nM (pChEMBL 9.390000343322754)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 after 60 mins by fluorescence assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formation after 30 mins by spectrophotometric method
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human HDAC10 after 60 mins by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67561 nM (pChEMBL 4.170000076293945)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 after 60 mins by fluorescence assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreitol
Measurement: IC50 = 0.625 nM (pChEMBL 9.199999809265137)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 31466 nM (pChEMBL 4.5)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18