lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1N1CC[C@@H](O)C1
InChIKey: SKYSAAKSQGUHJV-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.89, ALogP 2.78, HBA 8, HBD 1, PSA 84.89, QED 0.53
Compound (SMILES): CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC
InChIKey: OSDRIYCMOIDAKM-SFHVURJKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 518.98, ALogP 2.38, HBA 10, HBD 1, PSA 125.02, QED 0.36
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OCC1(O)CC(F)(F)C1
InChIKey: KLJSSNMESFVMNT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 488.88, ALogP 3.75, HBA 8, HBD 1, PSA 90.88, QED 0.44
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(C)(C)O
InChIKey: VPDYEZOCBRNOPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.88, ALogP 2.75, HBA 9, HBD 1, PSA 103.77, QED 0.49
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(O)C1CC1
InChIKey: YJRQMEMJIWBDAJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.89, ALogP 2.75, HBA 9, HBD 1, PSA 103.77, QED 0.46
Compound (SMILES): CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)cc1OC
InChIKey: GCQMRTLJHLGXML-KRWDZBQOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 519.97, ALogP 1.78, HBA 11, HBD 1, PSA 137.91, QED 0.35
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC1(O)CC(F)(F)C1
InChIKey: TZNRMDWQKKCZGO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.87, ALogP 3.14, HBA 9, HBD 1, PSA 103.77, QED 0.44
Compound (SMILES): O=C(NCCCCNC(=O)c1cccnc1O)c1cc(-c2ccccc2)on1
InChIKey: BZVCZJLQADWIEF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.4, ALogP 2.38, HBA 6, HBD 3, PSA 117.35, QED 0.52
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)Nc1ccc(F)cc1
InChIKey: VWFBTZBIIDESPH-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 482.35, ALogP 5.14, HBA 3, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1ccc(F)cc1
InChIKey: JVWDGMMGXIGYDW-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 496.38, ALogP 4.82, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1cccc(F)c1
InChIKey: PZZSDDQQIYYRHC-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 496.38, ALogP 4.82, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1ccccc1F
InChIKey: PQFYMKJLSHXJPL-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 496.38, ALogP 4.82, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCCc1ccc(F)cc1
InChIKey: FHYBLIBOSNBUPM-JWQCQUIFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.41, ALogP 4.86, HBA 3, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): COc1ccc(CCN/C(C)=N/c2ccc3c(c2)[C@@H](NC(=O)c2ccc(Br)cc2)[C@H](O)C3)cc1
InChIKey: HIAHAOIBWTWJRB-CLJLJLNGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 522.44, ALogP 4.73, HBA 4, HBD 3, PSA 82.95, QED 0.31
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIKey: JHELQKNAOZSOSK-APHAHKARSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 510.41, ALogP 5.16, HBA 3, HBD 2, PSA 64.93, QED 0.37
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)CCc1ccc(F)cc1
InChIKey: AMCZEBWTXNDLAJ-MKFQNBQCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 524.43, ALogP 5.2, HBA 3, HBD 2, PSA 64.93, QED 0.34
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(F)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIKey: QONGGTDDWIPGAU-APHAHKARSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.5, ALogP 4.53, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIKey: SDRAGSOFYIVJQO-APHAHKARSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.96, ALogP 5.05, HBA 3, HBD 2, PSA 64.93, QED 0.41
Compound (SMILES): Cl.Nc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1
InChIKey: FOCZQHBXIUOIJR-UQKRIMTDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 709.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): Cl.Nc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1
InChIKey: FOCZQHBXIUOIJR-PFEQFJNWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 677.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 428.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc(CCCc3ccccc3)n2C)n(C)c1=O
InChIKey: LEXFBMNUPCZTTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 312.37, ALogP 1.15, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCn1c(CCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BGCUDQGPCOTAJF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 326.4, ALogP 1.63, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc(CCCc3ccccc3)n2C)n(CC)c1=O
InChIKey: NTNINBRUEONNHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 340.43, ALogP 2.11, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): CCn1c(=O)c2c(nc(CCCc3ccccc3)n2CC)n(CC)c1=O
InChIKey: WAXVCRABQNDHDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 354.45, ALogP 2.59, HBA 6, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): CCn1c(CCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BOUWXFNOJCPTDA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 312.37, ALogP 1.24, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCn1c(=O)c2c(nc(CCc3ccccc3)n2C)n(CC)c1=O
InChIKey: BQXKDZUNKSTFJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 326.4, ALogP 1.72, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc(CCc3ccccc3)n2CC)n(CC)c1=O
InChIKey: SNLLZIRPVDAGCU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.43, ALogP 2.2, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): CCn1c(COc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KOLZSUIRHOBBEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.35, ALogP 1.03, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc(COc3ccccc3)n2C)n(CC)c1=O
InChIKey: FGXCBFLLACDHJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 328.37, ALogP 1.52, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): CCn1c(=O)c2c(nc(COc3ccccc3)n2CC)n(CC)c1=O
InChIKey: ODWDXVCOMQAWIP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 342.4, ALogP 2, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cc1ccc(-n2c(C)nnc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: RLBKKESCCPPBEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 334.45, ALogP 2.41, HBA 5, HBD 1, PSA 76.88, QED 0.93
Compound (SMILES): COc1ccc(-c2cnn(C)n2)cc1S(=O)(=O)NC1CCCC1
InChIKey: UIADDOYRZLBMNL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.42, ALogP 1.71, HBA 6, HBD 1, PSA 86.11, QED 0.9
Compound (SMILES): Cc1ccc(-n2cnnc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: IPWUVQALCTXCJC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 320.42, ALogP 2.11, HBA 5, HBD 1, PSA 76.88, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: STLGPSMUKGKILR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 349.46, ALogP 2.92, HBA 4, HBD 2, PSA 84.08, QED 0.87
Compound (SMILES): COc1ccc(-c2ccnn2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: JMXSMXFYKBDUAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 335.43, ALogP 2.32, HBA 5, HBD 1, PSA 73.22, QED 0.91
Compound (SMILES): O=C(CCCCCNC(=O)Cn1cnc2c(N3CCOCC3)nc(Nc3ccccc3)nc21)NO
InChIKey: RLMVEFXIYBNCAX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in Baculovirus infected insect Sf9 cells incubated for 30 mins measured by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 482.55, ALogP 1.59, HBA 10, HBD 4, PSA 146.53, QED 0.18
Compound (SMILES): O=C(CCCCCNC(=O)Cn1cnc2c(Nc3ccccc3)nc(Nc3ccccc3)nc21)NO
InChIKey: FWZYGJTYMHTDJZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in Baculovirus infected insect Sf9 cells incubated for 30 mins measured by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 488.55, ALogP 3.5, HBA 9, HBD 5, PSA 146.09, QED 0.12
Compound (SMILES): O=C(CCCCCCNC(=O)Cn1cnc2c(Nc3ccccc3)nc(Nc3ccccc3)nc21)NO
InChIKey: QCJWJZWCXOMETA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in Baculovirus infected insect Sf9 cells incubated for 30 mins measured by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 502.58, ALogP 3.89, HBA 9, HBD 5, PSA 146.09, QED 0.11
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
InChIKey: BYONQPGKUFXDPQ-ATVHPVEESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.45, ALogP 3.29, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
InChIKey: HGMBPYABKCFTMP-GDNBJRDFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 368.39, ALogP 2.51, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)CCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: PMKNIAHGNJYPNY-RGEXLXHISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 443.51, ALogP 4.23, HBA 4, HBD 5, PSA 129.11, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: YBIREACTYDYGTB-PGMHBOJBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 471.56, ALogP 5.01, HBA 4, HBD 5, PSA 129.11, QED 0.16
Compound (SMILES): CSCCCNC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: ABLAJTWOWSSMFU-WJDWOHSUSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 369.49, ALogP 3.61, HBA 3, HBD 3, PSA 73.99, QED 0.54
Compound (SMILES): CC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-].[Br-].[Br-]
InChIKey: KEYFTPUGOTWPLI-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE from human erythrocytes
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 680.89, ALogP 6.59, HBA 8, HBD 0, PSA 130.28, QED 0.05
Compound (SMILES): CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1.[Br-].[Br-]
InChIKey: LIIDXMHNTHGIPD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE from human erythrocytes
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 706.93, ALogP 7.12, HBA 8, HBD 0, PSA 130.28, QED 0.14
Compound (SMILES): CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])Cc2ccc(cc2)C1.[Br-].[Br-]
InChIKey: BBUZKTHRTRGWLL-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE from human erythrocytes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 726.92, ALogP 7.26, HBA 8, HBD 0, PSA 130.28, QED 0.11
Compound (SMILES): CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1.[Br-].[Br-]
InChIKey: GGWDQIWDSOCPKA-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE from human erythrocytes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 887.14, ALogP 7.24, HBA 12, HBD 0, PSA 174.28, QED 0.1
Compound (SMILES): CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c(c(=O)n(c2=O)CCCCC1)C3.[Br-].[Br-]
InChIKey: UFGXPOPBJODKIB-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE from human erythrocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 899.15, ALogP 7.14, HBA 12, HBD 0, PSA 174.28, QED 0.1
Compound (SMILES): CCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C
InChIKey: ZXJJMJVADDJLMN-MZCHELMPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys (Ac)-AMC substrate incubated for 30 mins by fluorescence assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.58, ALogP 1, HBA 5, HBD 5, PSA 136.63, QED 0.45
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)([O-])O.[Na+]
InChIKey: YSWFDTRXGWWOEH-ILEFDEQDSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in RG7777 cells assessed as inhibition of LPA-induced Ca2+ mobilization by FURA-2AM dye based fluorescence assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 513.45, ALogP 6.22, HBA 4, HBD 3, PSA 104.06, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)([O-])O.[Na+]
InChIKey: XCUPLWPVEJCIBO-HMEPSURWSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in RG7777 cells assessed as inhibition of LPA-induced Ca2+ mobilization by FURA-2AM dye based fluorescence assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.41, ALogP 5.66, HBA 4, HBD 3, PSA 104.06, QED 0.09
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: SWEPJDMBAGWUOJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.47, ALogP 4.67, HBA 4, HBD 0, PSA 40.8, QED 0.46
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: XHJMCIALHJMEBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Activation of human Kv7.4 expressed in CHOK1 cells
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.46, ALogP 2.48, HBA 7, HBD 1, PSA 85.81, QED 0.83
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4F)c23)CC1
InChIKey: SDVAHCXGDGYWFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.48, ALogP 3.61, HBA 3, HBD 2, PSA 82.43, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1C
InChIKey: UMBDWDIRLTVPBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 483.57, ALogP 3.74, HBA 4, HBD 3, PSA 111.53, QED 0.41
Compound (SMILES): OC[C@@]12CCCN1C[C@@H](O)[C@@H](O)[C@@H]2O
InChIKey: VAJIQEORJZUVIB-LURQLKTLSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-galactopyranoside as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 203.24, ALogP -2.09, HBA 5, HBD 4, PSA 84.16, QED 0.39
Compound (SMILES): OC[C@]12CCCN1C[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: VAJIQEORJZUVIB-KZVJFYERSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-galactopyranoside as substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 203.24, ALogP -2.09, HBA 5, HBD 4, PSA 84.16, QED 0.39
Compound (SMILES): OC[C@@]12CCCN1C[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: VAJIQEORJZUVIB-UYXSQOIJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-galactopyranoside as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 203.24, ALogP -2.09, HBA 5, HBD 4, PSA 84.16, QED 0.39
Compound (SMILES): O=C1CC[C@@]2(CO)[C@@H](O)[C@H](O)[C@H](O)CN12
InChIKey: YZZBTVIUKPMJNE-BUJSFMDZSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using 10 mM p-nitrophenyl-alpha-D-mannopyranoside as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 217.22, ALogP -2.56, HBA 5, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): O=C1CC[C@]2(CO)[C@@H](O)[C@H](O)[C@@H](O)CN12
InChIKey: YZZBTVIUKPMJNE-VHKYIWFCSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using 10 mM p-nitrophenyl-alpha-D-mannopyranoside as substrate
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 217.22, ALogP -2.56, HBA 5, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): O=C1CC[C@@]2(CO)[C@@H](O)[C@H](O)[C@@H](O)CN12
InChIKey: YZZBTVIUKPMJNE-DHJWIAQBSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using 10 mM p-nitrophenyl-alpha-D-mannopyranoside as substrate
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 217.22, ALogP -2.56, HBA 5, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): O=C(NO)N/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: CEMMJMOETZGKRZ-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 254.29, ALogP 3.01, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: JQJIDGVCXCBSHT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.64, ALogP 4.08, HBA 7, HBD 1, PSA 53.1, QED 0.55
Compound (SMILES): Nc1nnc(NCc2c(Cl)cccc2Oc2ccccc2)[nH]1
InChIKey: KRCUOVZXEJFNAE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1/CoREST using 10-acetyl-3,7-dihydroxyphenoxazine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 315.76, ALogP 3.44, HBA 5, HBD 3, PSA 88.85, QED 0.67
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc(Br)c[nH]2)c[nH]1
InChIKey: KHJREOQCERRAME-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Inhibition of human Kv1.2 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.15, ALogP 1.53, HBA 3, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): CCOC(=O)Cn1sc2nc(C)cc(C)c2c1=O
InChIKey: DKPDYTIODYWMNJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 266.32, ALogP 1.64, HBA 6, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): O=C(O)CCCn1sc2ccccc2c1=O
InChIKey: XEAFJQMIKUQLNM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 237.28, ALogP 1.93, HBA 4, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): CC(C)CNC(=O)CCn1sc2ccccc2c1=O
InChIKey: UCRDVWLUARFZOZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 278.38, ALogP 2.23, HBA 4, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CC(C)CNC(=O)Cn1sc2ccccc2c1=O
InChIKey: RUHQYTOGDNRBIZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 264.35, ALogP 1.84, HBA 4, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): COCCNC(=O)Cn1sc2ccccc2c1=O
InChIKey: DAKIZACFFOMXOA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 266.32, ALogP 0.83, HBA 5, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)NCc1ccccn1
InChIKey: QJSPSEGVVXPYRO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.36, ALogP 1.77, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(CCCCCCC[C@H](O)c1ccccc1)c1c(O)cc(O)cc1O
InChIKey: JLDJEUAXJKQYEX-KRWDZBQOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal Maltase using maltose as substrate assessed as glucose release after 10 mins by glucose oxidase method
Measurement: IC50 = 47180 nM (pChEMBL 4.329999923706055)
Descriptors: MW 358.43, ALogP 4.45, HBA 5, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): O=C(CCCCCCC[C@H](O)c1ccccc1)c1c(O)cc(O)c(C(CCc2ccccc2)c2ccc(O)cc2O)c1O
InChIKey: SFMYZRWWBNWLBN-XIJSCUBXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal Maltase using maltose as substrate assessed as glucose release after 10 mins by glucose oxidase method
Measurement: IC50 = 33890 nM (pChEMBL 4.46999979019165)
Descriptors: MW 584.71, ALogP 7.63, HBA 7, HBD 6, PSA 138.45, QED 0.06
Compound (SMILES): O=C(O)/C=C/C(=O)CN(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1
InChIKey: PJAMZQQVFSQCDV-CCEZHUSRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.57, ALogP 4.36, HBA 7, HBD 4, PSA 128.2, QED 0.14
Compound (SMILES): O=C(O)c1ccnc(-c2c[nH]nn2)c1
InChIKey: XGBRXPYFGYDEMS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 190.16, ALogP 0.56, HBA 4, HBD 2, PSA 91.76, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2ccccn2)c1
InChIKey: FRYSEKUUHUUJPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 200.2, ALogP 1.84, HBA 3, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): Cn1cc(-c2cc(C(=O)[O-])ccn2)nn1.[K+]
InChIKey: ABSJQZWIHUPKMP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.19, ALogP 0.58, HBA 5, HBD 1, PSA 80.9, QED 0.77
Compound (SMILES): CCn1cc(-c2cc(C(=O)[O-])ccn2)nn1.[K+]
InChIKey: ZUWFLMGSVIVFFZ-UHFFFAOYSA-M
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 218.22, ALogP 1.06, HBA 5, HBD 1, PSA 80.9, QED 0.83
Compound (SMILES): Cc1cccc(-n2cc(-c3cc(C(=O)[O-])ccn3)nn2)c1.[K+]
InChIKey: NSPVLMIGKVGORM-UHFFFAOYSA-M
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.29, ALogP 2.34, HBA 5, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): O=C([O-])c1ccnc(-c2cn(Cc3ccccc3)nn2)c1.[K+]
InChIKey: QNYOPZPDPPRLFT-UHFFFAOYSA-M
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.29, ALogP 2.09, HBA 5, HBD 1, PSA 80.9, QED 0.79
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1
InChIKey: WJDRQPCTXDWIML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.31, ALogP 2.28, HBA 5, HBD 1, PSA 80.9, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCOc3ccccc3)nn2)c1
InChIKey: VNWFVBKYDNHUKU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 2.12, HBA 6, HBD 1, PSA 90.13, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: YGVOVZLNPVZTQP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP 1.83, HBA 7, HBD 1, PSA 110.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: MDAYFFXJSSBQNS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: CHWAPSKXJBOBBW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.39, ALogP 2, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)CC3)nn2)c1
InChIKey: ANQUCAXLTCZJAM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)CC3)nn2)c1
InChIKey: CIUXWFJDEFQEFY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)CC3)nn2)c1
InChIKey: GPIMYLGSSWKBOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 405.46, ALogP 2.83, HBA 6, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): CC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: ZWYZYIJWJJUCJE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.28, ALogP 0.44, HBA 6, HBD 1, PSA 101.21, QED 0.88
Compound (SMILES): CCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: FTSVVHXKAPPORY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.31, ALogP 0.83, HBA 6, HBD 1, PSA 101.21, QED 0.9
Compound (SMILES): CCCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: XJLJBXJAYCZGEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.33, ALogP 1.22, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: AKIJYXIFELZBKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.35, ALogP 1.74, HBA 6, HBD 1, PSA 101.21, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: DMRXEVDQPBLDBC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.38, ALogP 1.66, HBA 6, HBD 1, PSA 101.21, QED 0.74
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: GJHLWPKIIBGQEY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.4, ALogP 2.05, HBA 6, HBD 1, PSA 101.21, QED 0.71
Compound (SMILES): CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: NCIQRMKKGHHIDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: UDLIRBRLDRLGEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 377.4, ALogP 2.05, HBA 6, HBD 1, PSA 101.21, QED 0.73
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: BMDGMELYSLPYAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.69
Compound (SMILES): CC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: RKFMLROPRMKHBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.33, ALogP 1.22, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: SFOATAVNXFFWRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: AAMPETJUYUYVFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.39, ALogP 2, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: RRHMCXISRVRNJZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: XDRMOUAMHZHFIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.46, ALogP 2.83, HBA 6, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(-c2cn([C@@H]3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-MRXNPFEDSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn([C@H]3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-INIZCTEOSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): C[C@H]1C[C@H](C)CN(c2cc(Nc3ccccc3C(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: HQQHYDSAYJUPSU-HOTGVXAUSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to uPAR (unknown origin)
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 467.53, ALogP 5.96, HBA 6, HBD 2, PSA 95.67, QED 0.34
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)COP(=O)(O)O
InChIKey: OTPODXRPJGBQEK-GDCKJWNLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P61793
Assay: Agonist activity at mouse LPA1 receptor transfected in HEK293T cells after 30 mins by GTP[gamma-35S] binding assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.54, ALogP 4.61, HBA 4, HBD 4, PSA 116.09, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CN)COP(=O)(O)O
InChIKey: PCWJRPGQHNDFDW-GDCKJWNLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonist activity at human LPA3 receptor transfected in HEK293T cells after 30 mins by GTP[gamma-35S] binding assay
Measurement: EC50 = 683.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 434.56, ALogP 4.58, HBA 4, HBD 4, PSA 121.88, QED 0.13