lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: PHPJWSFXNNRMES-QORCZRPOSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 669.81, ALogP 0.31, HBA 9, HBD 9, PSA 244.28, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: CNVNITMLGKDQQY-CMOCDZPBSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 680.88, ALogP -1.01, HBA 10, HBD 11, PSA 296.18, QED 0.03
Compound (SMILES): OCC1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1
InChIKey: XGFSWMYPPVFYKP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 419.53, ALogP 3.28, HBA 7, HBD 1, PSA 74.61, QED 0.68
Compound (SMILES): OCC1CCN(c2cnccc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: GTDZZKHHEBNCLB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.49, ALogP 3.11, HBA 6, HBD 1, PSA 61.72, QED 0.72
Compound (SMILES): OCC1CCN(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YGQUPXYJXOSCNR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 441.54, ALogP 3.65, HBA 7, HBD 1, PSA 74.61, QED 0.51
Compound (SMILES): N#CC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: WPJWGZGPTQYLIZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.46, ALogP 3.03, HBA 7, HBD 0, PSA 78.17, QED 0.68
Compound (SMILES): Nc1ncc2cc(-c3nccnc3OC3CN(c4ccc5ccccc5n4)C3)ccc2n1
InChIKey: YWLVSEKLYMROTP-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.46, ALogP 3.48, HBA 8, HBD 1, PSA 102.94, QED 0.47
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: QHXMZSJCPZCMCR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.49, ALogP 3.02, HBA 6, HBD 0, PSA 71.45, QED 0.67
Compound (SMILES): CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VSJCZYGHEFDAJZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.55, ALogP 4.17, HBA 6, HBD 0, PSA 71.45, QED 0.46
Compound (SMILES): COc1cc(Oc2ccc(C3NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCC/C=C/CCCS(=O)(=O)NC(=O)c4ccccc4NC3=O)cc2)nc(-c2ccccc2)n1
InChIKey: GKQOINRSDGCLBX-SYCLOSHESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4A protease A156T mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 826.97, ALogP 6.99, HBA 11, HBD 4, PSA 204.01, QED 0.15
Compound (SMILES): CCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: ZVARRCFGILXTMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.58, ALogP 1.71, HBA 9, HBD 0, PSA 106.34, QED 0.53
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)NC2(C(=O)O)CCCCC2)nc2ccc(Cl)cc12
InChIKey: DXXJCGHFVLGJMM-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 469.93, ALogP 4.48, HBA 6, HBD 2, PSA 110.64, QED 0.55
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)nc2ccc(Cl)cc12
InChIKey: QRMVAUUKTYTTEN-INIZCTEOSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.91, ALogP 4.2, HBA 6, HBD 2, PSA 110.64, QED 0.52
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nc2ccc(Cl)cc12
InChIKey: MIUILTGHMZTVGS-NRFANRHFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Antagonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells assessed as inhibition of SR142948a-induced calcium release by FLIPR assay
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 483.95, ALogP 4.73, HBA 6, HBD 2, PSA 110.64, QED 0.5
Compound (SMILES): O=C1NCCC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: ILCBWDQDWOLKIQ-HOTGVXAUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.51, ALogP 2.13, HBA 4, HBD 4, PSA 87.3, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1
InChIKey: JTIATMCBWUQBGH-IRXDYDNUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.54, ALogP 2.58, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)cc1
InChIKey: PVOSRCQGYUSIRG-IRXDYDNUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.54, ALogP 2.58, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C1CC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-GJZGRUSLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-CABCVRRESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-HUUCEWRRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): CN1C(=O)CC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: RRSOMHWPOGYOKM-JKSUJKDBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 377.51, ALogP 2.22, HBA 4, HBD 3, PSA 78.51, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCC(=O)N2)c1
InChIKey: WTVTUDSHHDAXCN-HOTGVXAUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.51, ALogP 2.19, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: WTVTUDSHHDAXCN-JKSUJKDBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.51, ALogP 2.19, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1
InChIKey: DTTIQSUWHKFPML-DLBZAZTESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.54, ALogP 2.53, HBA 4, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-ACRUOGEOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-QHAWAJNXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-HKBOAZHASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-PCCBWWKXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1C[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: LZODJSNRNSCPJV-KBPBESRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.46, ALogP 1.49, HBA 4, HBD 4, PSA 87.3, QED 0.31
Compound (SMILES): O=C(CCCCCCS)NC1CCCC1
InChIKey: GXOOMZQLPATTMH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 229.39, ALogP 2.93, HBA 2, HBD 2, PSA 29.1, QED 0.51
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NC2CCCC2)N1
InChIKey: QOXLRWMTGBTFSF-GJZGRUSLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.53, ALogP 1.69, HBA 4, HBD 4, PSA 87.3, QED 0.37
Compound (SMILES): O=C(CCCCCCS)NCc1ccc(C(F)(F)F)cc1
InChIKey: USHSMQJPFGHNIF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.39, ALogP 4.2, HBA 2, HBD 2, PSA 29.1, QED 0.55
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NCc2ccc(C(F)(F)F)cc2)N1
InChIKey: QVHKENDYYOPWET-IRXDYDNUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.53, ALogP 2.97, HBA 4, HBD 4, PSA 87.3, QED 0.32
Compound (SMILES): O=C(CCCCCCS)NCc1cccc(OCc2ccccc2)c1
InChIKey: IUGCCYATPOSLED-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 357.52, ALogP 4.76, HBA 3, HBD 2, PSA 38.33, QED 0.45
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NCc2cccc(OCc3ccccc3)c2)N1
InChIKey: NEGLYSNZRMUEHF-ZEQRLZLVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.66, ALogP 3.53, HBA 5, HBD 4, PSA 96.53, QED 0.25
Compound (SMILES): Cc1cccc(CCNC(=O)CCCCCCS)c1
InChIKey: SWLGNYUDHVEWKG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 279.45, ALogP 3.53, HBA 2, HBD 2, PSA 29.1, QED 0.53
Compound (SMILES): Cc1cccc(CCNC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1
InChIKey: QNJCPEYHBKCISJ-OALUTQOASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 419.59, ALogP 2.3, HBA 4, HBD 4, PSA 87.3, QED 0.33
Compound (SMILES): O=C(CCCCCCS)N1CCc2ccccc2C1
InChIKey: JQHRRHBTUSQHKG-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 277.43, ALogP 3.45, HBA 2, HBD 1, PSA 20.31, QED 0.62
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)N2CCc3ccccc3C2)N1
InChIKey: ACYSJVQNEBVOLM-OALUTQOASA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 417.58, ALogP 2.21, HBA 4, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1cncn1
InChIKey: DAHGNJMKRWHRFF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 347.42, ALogP 2.65, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nnc2cccnc21
InChIKey: XYDGGRXBTZATHJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 398.47, ALogP 3.2, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1ccnc1
InChIKey: PTKAINQTOAZJAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.43, ALogP 3.26, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)n1nnc2cccnc21
InChIKey: GCZOSXRTJIOCIC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 308.35, ALogP 1.62, HBA 6, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)n1cncn1
InChIKey: QJNXPTCCLVHSKB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 257.3, ALogP 1.07, HBA 5, HBD 0, PSA 54.26, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)n2nnc3cccnc32)CC1
InChIKey: VQTGYFFKDTXEAC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 304.31, ALogP 0.57, HBA 7, HBD 0, PSA 93.45, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(C(=O)n2cncn2)CC1
InChIKey: XDXDRBGQIZGZPJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 253.26, ALogP 0.02, HBA 6, HBD 0, PSA 80.56, QED 0.7
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1cncn1
InChIKey: HPBUDCFJCZABOH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 363.42, ALogP 2.86, HBA 6, HBD 0, PSA 63.49, QED 0.71
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1nnc2ccccc21
InChIKey: JUHJGIJJCBPJTA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 413.48, ALogP 4.01, HBA 6, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1nnc2cccnc21
InChIKey: KHOGJXAUCIGCTM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 414.47, ALogP 3.4, HBA 7, HBD 0, PSA 76.38, QED 0.51
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: AVSCNEOUWSVZEY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL preincubated for 30 mins followed by FP-Rh addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 462.39, ALogP 5.23, HBA 4, HBD 0, PSA 42.01, QED 0.57
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1ccnc1
InChIKey: LUVFYELCNQAENZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 2844 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.43, ALogP 3.46, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): O=C(N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1)n1nnc2ccccc21
InChIKey: FDUNIALFTNBMDG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.48, ALogP 4.01, HBA 6, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): O=C(N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1)n1ccnc1
InChIKey: BBLXIBKDDPPJBC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 362.43, ALogP 3.46, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): O=C(N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: LFNGSASLEZZGTL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 450.45, ALogP 2.35, HBA 9, HBD 1, PSA 108.17, QED 0.65
Compound (SMILES): OCCN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)cc2)CC1
InChIKey: VQQGQCSLCPMKAG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.6, ALogP 1.34, HBA 8, HBD 1, PSA 68.2, QED 0.64
Compound (SMILES): O=C1OCC(c2ccccc2)=C1c1ccc(F)cc1
InChIKey: VKGMHNWSONUQEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human OVCAR3 cells by cell-based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.26, ALogP 3.29, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Cc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: LRHPSVOQMSTNBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human OVCAR3 cells by cell-based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 268.29, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1
InChIKey: XLLSSYMPYWALGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human OVCAR3 cells by cell-based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.29, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): COc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: QHSXAZUUIJIURJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human OVCAR3 cells by cell-based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 284.29, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): COc1ccc(C2=C(c3ccc(I)cc3)C(=O)OC2)cc1
InChIKey: VQLAVOCHHHUBHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human OVCAR3 cells by cell-based assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 392.19, ALogP 3.77, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC)CC)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: MCOABTLNFBDVFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 2.16, HBA 8, HBD 0, PSA 103.1, QED 0.59
Compound (SMILES): C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C
InChIKey: AISYLMZOSKYKIX-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.36, ALogP 2.28, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): C=CC(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C
InChIKey: FCEUWCCPWISOHZ-AATRIKPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 427.47, ALogP 4.03, HBA 5, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): C=CC(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C
InChIKey: PQTNJXIVUYLEBO-FNORWQNLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.52, ALogP 2.37, HBA 7, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C
InChIKey: PSSBOMCDASXUJE-FIFLTTCUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.62, ALogP 4.75, HBA 6, HBD 2, PSA 88.1, QED 0.28
Compound (SMILES): C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C
InChIKey: MUOPTICQIVCTKK-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.41, ALogP 2.04, HBA 6, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): C=CS(=O)(=O)NCCCc1cc(OCCN2CCOCC2)cc(O)c1C(=O)OC(C)C
InChIKey: KMBASEXJNDTEKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 456.56, ALogP 1.66, HBA 8, HBD 2, PSA 114.4, QED 0.36
Compound (SMILES): C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCc1ccc(Br)cc1
InChIKey: BYSUDTIZZVWWRN-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.35, ALogP 3.6, HBA 6, HBD 2, PSA 101.93, QED 0.53
Compound (SMILES): C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCc1ccc(F)cc1
InChIKey: DUGPCZHFWXIYOQ-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.45, ALogP 2.97, HBA 6, HBD 2, PSA 101.93, QED 0.6
Compound (SMILES): C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCC1CCCCC1
InChIKey: ATUDTIXNQBUXLW-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.5, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.61
Compound (SMILES): C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCC(C)c1ccccc1
InChIKey: VFDHFEQIJJDKDY-DHZHZOJOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.51, ALogP 3.44, HBA 6, HBD 2, PSA 101.93, QED 0.56
Compound (SMILES): COc1cc(/C=C/CN2C(=O)C=CC2=O)c(C(=O)OC(C)C)c(OC(C)=O)c1
InChIKey: HXHBSIAMAXVOGO-AATRIKPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 387.39, ALogP 2.12, HBA 7, HBD 0, PSA 99.21, QED 0.4
Compound (SMILES): COc1cc(O)c(C(=O)OC(C)C)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: GVXKCJBXMDSSDN-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 345.35, ALogP 1.9, HBA 6, HBD 1, PSA 93.14, QED 0.63
Compound (SMILES): COc1cc(O)c(C(=O)OC(C)C)c(CCCN2C(=O)C=CC2=O)c1
InChIKey: KZOCHFOMHKJHFF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 = 13180 nM (pChEMBL 4.880000114440918)
Descriptors: MW 347.37, ALogP 1.82, HBA 6, HBD 1, PSA 93.14, QED 0.6
Compound (SMILES): CC(C)OC(=O)c1c(O)cc(OCCCN2CCOCC2)cc1/C=C/CN1C(=O)C=CC1=O
InChIKey: OFUZLVSBIDUXSY-HWKANZROSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 458.51, ALogP 2, HBA 8, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): CC(C)OC(=O)c1c(O)cc(OCCN2CCOCC2)cc1CCCN1C(=O)C=CC1=O
InChIKey: OQSNNIWSHKSCMM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.5, ALogP 1.53, HBA 8, HBD 1, PSA 105.61, QED 0.43
Compound (SMILES): COc1cc(O)c(C(=O)OCc2ccc(Br)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: HXDFTIKWFBOJCC-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.29, ALogP 3.46, HBA 6, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): COc1cc(O)c(C(=O)OCc2ccc(F)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: RLHKSISLPJRVJB-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.39, ALogP 2.84, HBA 6, HBD 1, PSA 93.14, QED 0.56
Compound (SMILES): COc1cc(O)c(C(=O)OCC2CCCCC2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: FFRTZPOZWGTAJA-VMPITWQZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.44, ALogP 3.08, HBA 6, HBD 1, PSA 93.14, QED 0.56
Compound (SMILES): COc1cc(O)c(C(=O)OCC(C)c2ccccc2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: ONGQHBVTRXKUFP-RMKNXTFCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.45, ALogP 3.3, HBA 6, HBD 1, PSA 93.14, QED 0.52
Compound (SMILES): C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C
InChIKey: OIYXEXDTZFSZSM-KQQUZDAGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.38, ALogP 2.67, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C
InChIKey: NVOJSUWBSQYLQL-YDFGWWAZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.5, ALogP 4.42, HBA 5, HBD 2, PSA 84.86, QED 0.42
Compound (SMILES): C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C
InChIKey: KDOHSVFLLRKTMB-GWJCSSMESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.41, ALogP 2.92, HBA 5, HBD 2, PSA 84.86, QED 0.56
Compound (SMILES): CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C
InChIKey: ZRUYDQQRBJKALG-PTUVGOCLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.56, ALogP 3.63, HBA 6, HBD 2, PSA 88.1, QED 0.39
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)C(F)C1)c1ccc(F)c(F)c1
InChIKey: AQTISJBZVLTTCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.42, ALogP 2.62, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CCO)C3)ccc21
InChIKey: OAYGNQGEUIFBFA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.6, ALogP 1.64, HBA 7, HBD 1, PSA 78.67, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIKey: BDVGHJLTQZVVPA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.97, ALogP 3.7, HBA 8, HBD 4, PSA 139.1, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: HDLABPAQQVOWQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 395.78, ALogP 3.93, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ccccn3)cc1Cl)C2=O
InChIKey: ANBBLLOZDHXSOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 391.81, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1
InChIKey: ZDRUKZASWZMRRR-GXHLCREISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.94, ALogP 5.45, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: LHHLPNVJMCVRGH-YVNNLAQVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.02, ALogP 5.75, HBA 8, HBD 2, PSA 101.5, QED 0.23
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C/CN1CCOCC1
InChIKey: UNTXLEZCEUSPFP-QNCXMEKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 545.97, ALogP 4.46, HBA 8, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): CN(C)C/C=C(\F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: HZBHTRUJNPPRNW-KAZCASEASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.94, ALogP 4.69, HBA 7, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): CN(C)C/C=C(/F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: HZBHTRUJNPPRNW-PVYRDDNUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 503.94, ALogP 4.69, HBA 7, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCOCC1
InChIKey: NAHITMMJENLIPQ-LMXLVEHLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 489.91, ALogP 4.3, HBA 7, HBD 2, PSA 88.61, QED 0.48
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCCO[C@@H]12
InChIKey: GZRDWAATBYKNGI-FTRWYGJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.39, ALogP 1.81, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12
InChIKey: GZRDWAATBYKNGI-QINHECLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.39, ALogP 1.81, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@]1(C)CCCO[C@@H]12
InChIKey: RYCBSDWTFORSET-YYWHXJBOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 396.42, ALogP 2.2, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCCO[C@H]12
InChIKey: RYCBSDWTFORSET-UIFIKXQLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.42, ALogP 2.2, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: DMNHLGOPJBTFQJ-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 369.4, ALogP 2.76, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): C[C@@]12CCCO[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: DMNHLGOPJBTFQJ-RLLQIKCJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.4, ALogP 2.76, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: RXAQLIJYNSBTGG-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 385.46, ALogP 3.47, HBA 6, HBD 1, PSA 69.73, QED 0.76
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIKey: CZWAIHBNPBVKHE-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.92, ALogP 3.99, HBA 6, HBD 1, PSA 69.73, QED 0.78
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIKey: GSCCUTTXDDVRHC-JBACZVJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 402.85, ALogP 4.02, HBA 5, HBD 1, PSA 66.07, QED 0.78
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIKey: YYSIZDVURBDWGB-JBACZVJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.92, ALogP 4.73, HBA 5, HBD 1, PSA 56.84, QED 0.73
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIKey: BDQZBWJOZWIRHU-BVSLBCMMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 375.43, ALogP 3.1, HBA 6, HBD 1, PSA 89.86, QED 0.83
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIKey: BVIMFRJFUFNRFW-BVSLBCMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.5, ALogP 3.81, HBA 6, HBD 1, PSA 80.63, QED 0.8
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: OGUAJEJFUMYZND-WDSOQIARSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.46, ALogP 2.73, HBA 7, HBD 1, PSA 82.62, QED 0.83
Compound (SMILES): Cc1nn(C)cc1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: HCTLYQUKCDMZSK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.41, ALogP 3.31, HBA 7, HBD 2, PSA 92.15, QED 0.58