lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cc(F)cc12
InChIKey: KRZYYMWGFJYBLV-HWKANZROSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 571.38, ALogP 6.38, HBA 4, HBD 1, PSA 68.17, QED 0.17
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: JFVCKHOQNLFVNL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.39, ALogP 3.82, HBA 5, HBD 1, PSA 80.81, QED 0.49
Compound (SMILES): COc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: KERCJRSYQSWRIP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.42, ALogP 3.69, HBA 6, HBD 1, PSA 90.04, QED 0.63
Compound (SMILES): Cc1cn(Cc2cccc(C#N)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: LQLVCLIJKSFUPI-AATRIKPKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 548.45, ALogP 5.9, HBA 6, HBD 1, PSA 91.96, QED 0.3
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2cccc(Cl)c2)N=C1N
InChIKey: QWEOCJPATDOXQJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.76, ALogP 2.37, HBA 3, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): COc1ccc(C2(c3ccccc3)N=C(N)N(C)C2=O)cc1
InChIKey: VJOYOUKJSHACSN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 295.34, ALogP 1.73, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2ccc(Cl)cc2)N=C1N
InChIKey: UKYITZHCXATSAD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.76, ALogP 2.37, HBA 3, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): COc1ccc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)cn1
InChIKey: FPLFNFQJKPTNSQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.42, ALogP 3.69, HBA 6, HBD 1, PSA 90.04, QED 0.63
Compound (SMILES): Cc1cn(Cc2ccc(C#N)cc2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: TWBPVLCOXDYSFQ-VOTSOKGWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 548.45, ALogP 5.9, HBA 6, HBD 1, PSA 91.96, QED 0.3
Compound (SMILES): CCCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIKey: YGOMBZILOXVUMF-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.54, ALogP 3.97, HBA 6, HBD 1, PSA 90.04, QED 0.53
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: FZVZGKTWGPYMHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.45, ALogP 3.24, HBA 5, HBD 1, PSA 80.81, QED 0.68
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: NJDRPIPNXBADEH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.44, ALogP 2.49, HBA 6, HBD 1, PSA 93.7, QED 0.74
Compound (SMILES): Cc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3)cc(F)cc12
InChIKey: SWFZBPQGMPYNOC-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 6939 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.53, ALogP 4.44, HBA 6, HBD 1, PSA 85.47, QED 0.35
Compound (SMILES): CN1C(=O)C(c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
InChIKey: BEDDENNXVBITIQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.44, ALogP 2.89, HBA 3, HBD 1, PSA 58.69, QED 0.91
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC(C)C
InChIKey: WTQARMXDFIUYMM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.51, ALogP 3.57, HBA 6, HBD 1, PSA 90.04, QED 0.65
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: IRDBIIRYCSZMEB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.43, ALogP 2.63, HBA 6, HBD 1, PSA 93.7, QED 0.72
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIKey: RNJTYVPMRSKRKE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): Cc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)cc(F)cc12
InChIKey: DBKCFFQIWNFRMN-AATRIKPKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 2045 nM (pChEMBL 5.690000057220459)
Descriptors: MW 524.52, ALogP 4.58, HBA 6, HBD 1, PSA 85.47, QED 0.33
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC1CCCC1
InChIKey: SPQJQLMNHCRQEE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 456.55, ALogP 4.11, HBA 6, HBD 1, PSA 90.04, QED 0.6
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C#N
InChIKey: OHTIBTGUVJBMTO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.44, ALogP 2.66, HBA 6, HBD 1, PSA 104.6, QED 0.73
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIKey: RNJTYVPMRSKRKE-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: ZFSPFXJSEHCTTR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): CCCc1nc2c(C)cccc2n1Cc1ccc(/C=C/C(=O)OCC)cc1
InChIKey: OPTYQMLRONXMEE-CCEZHUSRSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 4.92, HBA 4, HBD 0, PSA 44.12, QED 0.44
Compound (SMILES): CCCc1nc2c(C)cccc2n1Cc1ccc(CCC(=O)OCC)cc1
InChIKey: QUBIVVJKQGLAJX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.84, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCCc1nc2c(C)cccc2n1Cc1ccc(CCc2nnn[nH]2)cc1
InChIKey: WNJDMVOAVMFECT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.46, ALogP 3.64, HBA 5, HBD 1, PSA 72.28, QED 0.55
Compound (SMILES): COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-CQSZACIVSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CN1CCN(c2ccc3[nH]c(Cc4ccc5ccccc5c4)nc3c2)CC1
InChIKey: YGHQBPJCQBLHDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.47, ALogP 4.06, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): CC(C)Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1
InChIKey: JQXHBPGAMYZRJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 358.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): Cc1cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC(C)C(C)C)c3)nc2cc1C
InChIKey: OGZQKKGLYOATPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 414.53, ALogP 6.57, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1nc2cc(N3CCNCC3)ccc2[nH]1
InChIKey: ZZFKJYYGGSJGHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 3.36, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): CC(OC1=NCCN1)c1ccccc1
InChIKey: MPCNSEQVVHOHGO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 190.25, ALogP 1.72, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): C=CCc1ccccc1C(C)OC1=NCCN1
InChIKey: MCAGSCISRRGDGQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 230.31, ALogP 2.45, HBA 3, HBD 1, PSA 33.62, QED 0.81
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2ncccc21
InChIKey: XNTQMUOLSNCKFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonistic activity at human HT6 receptor expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 335.82, ALogP 2.48, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JRYPNWYSVTWRQE-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.75, ALogP 0.96, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(-c3ccccc3)n2)cc1
InChIKey: NEBNIXUGANAKDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 290.33, ALogP 2.99, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): Cc1ncn(-c2ccc(Nc3nccc(-c4cccc(N5CCOCC5)c4)n3)cc2)n1
InChIKey: YMHGDVJMGNXBIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 413.49, ALogP 3.61, HBA 8, HBD 1, PSA 80.99, QED 0.54
Compound (SMILES): OCc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HTKQQSHMMLMSTK-DNRKLUKYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP -1.46, HBA 8, HBD 4, PSA 120.86, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XORVDUMITXNDIQ-YFHUEUNASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.37, ALogP 0.63, HBA 7, HBD 3, PSA 100.63, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WAKLHVPISIMBAP-BPGGGUHBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 317.3, ALogP 0.3, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4nccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZTZHMJPENQGAMT-FRJWGUMJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 352.35, ALogP 0.31, HBA 9, HBD 3, PSA 113.52, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RECZZFZRTSLTOB-DNNBLBMLSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.34, ALogP 0.71, HBA 7, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccc[nH]4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BKDFBRPCLKRBOM-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.31, ALogP 0.18, HBA 7, HBD 4, PSA 116.42, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4c[nH]cn4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XCDMTPKQDUFORB-LHNIVKCTSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.3, ALogP -0.43, HBA 8, HBD 4, PSA 129.31, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VUBRYLFHJNXTMF-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.29, ALogP 0.44, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MHXRIGWUBLQBSC-AXTGTSHSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.81, ALogP 1.42, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QBEHLBSPMVUNJL-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.75, ALogP 0.96, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): c1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1
InChIKey: KXYHQCXHGCREEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.46, ALogP 3.3, HBA 8, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SETNXZWHVIMWGW-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.36, ALogP 0.91, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4cc[nH]c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZKBNXKNUIAYLJR-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.31, ALogP 0.18, HBA 7, HBD 4, PSA 116.42, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QSYBJSCVFZWDHU-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.81, ALogP 1.42, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: VXVYIKQQPFNMED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.49, ALogP 1.91, HBA 7, HBD 3, PSA 144.14, QED 0.55
Compound (SMILES): Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1
InChIKey: JKCOWGOVZGAWTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.5, ALogP 3.48, HBA 9, HBD 1, PSA 104.78, QED 0.5
Compound (SMILES): Cn1nnc(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1
InChIKey: CEJFYMKXALJHTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.48, ALogP 2.79, HBA 10, HBD 1, PSA 117.67, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UQNHIEXLMLLPLM-BPGGGUHBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 333.37, ALogP 0.77, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PQNUPIDEQNBSJR-BPGGGUHBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 317.3, ALogP 0.3, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccc[se]4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KECQUZASKJGEIL-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.26
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YBUBCHDFOGAWME-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 333.37, ALogP 0.77, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccn[nH]4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XHBVNAQSDFSCOH-XIDUGBJDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 317.31, ALogP -0.57, HBA 8, HBD 4, PSA 129.31, QED 0.51
Compound (SMILES): c1cncc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)c1
InChIKey: UNWYPVDZMQJENJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.54, ALogP 4.37, HBA 9, HBD 1, PSA 93.88, QED 0.39
Compound (SMILES): CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: HMKIICIVRKQVLD-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor dicoumarol by Hoechst 33258 staining based assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 382.35, ALogP 3.5, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): COc1ccc(-c2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: NQPAFAJIFFHQTF-GFOCRRMGSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 357.37, ALogP 0.72, HBA 8, HBD 3, PSA 109.86, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4nccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JYOMSBHSBAQZHY-IDTAVKCVSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 334.36, ALogP 0.17, HBA 9, HBD 3, PSA 113.52, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cn[nH]c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AIDQPBGZCLAEDG-XIDUGBJDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 317.31, ALogP -0.57, HBA 8, HBD 4, PSA 129.31, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KNHIRORWMDTOLO-BNGXUDDSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 361.79, ALogP 1.36, HBA 7, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cc[nH]c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DSRUFHSAXLWUJJ-BPGGGUHBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.32, ALogP 0.04, HBA 7, HBD 4, PSA 116.42, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccc[nH]4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LYYZOPUHMPZQBG-BPGGGUHBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 316.32, ALogP 0.04, HBA 7, HBD 4, PSA 116.42, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RSOIPRIAXQURHZ-DNNBLBMLSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.33, ALogP 0.85, HBA 7, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccccn4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPRVFTIMWJFPAY-XKVFNRALSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.33, ALogP 0.1, HBA 8, HBD 3, PSA 113.52, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SUIDQUWDIFNDPT-BNGXUDDSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.33, ALogP 0.85, HBA 7, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HGSJYHZSNIYTLW-XKVFNRALSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.33, ALogP 0.1, HBA 8, HBD 3, PSA 113.52, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGKJFQWHUUWTSM-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 335.29, ALogP 0.44, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc1
InChIKey: MDCMULVKRBERMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.46, ALogP 2.84, HBA 8, HBD 2, PSA 114.69, QED 0.5
Compound (SMILES): CCc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OODFDDNYAJVSSI-PRULPYPASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 279.3, ALogP -0.39, HBA 7, HBD 3, PSA 100.63, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4c[nH]cn4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RTUYJPBMPOMIRD-XIDUGBJDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 317.31, ALogP -0.57, HBA 8, HBD 4, PSA 129.31, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: APPJFSJSIYOOKH-AXTGTSHSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 351.36, ALogP 0.91, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OJOVBVONXDWCFW-CBHOWOPOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.67, ALogP -1.92, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccc(F)cc3)c21
InChIKey: AMNQNFURSAYTTH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.38, ALogP 4.28, HBA 5, HBD 3, PSA 114.51, QED 0.31
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccc(Cl)cc3)c21
InChIKey: MZFUZMZNPCZZOB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.83, ALogP 4.8, HBA 5, HBD 3, PSA 114.51, QED 0.29
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: ZGRGUZOYNFJORG-HARLFGEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.47, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-PMPSAXMXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-XHSDSOJGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CCCCC1
InChIKey: HWCFFEVBCUSIJV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.37, ALogP 3.26, HBA 5, HBD 3, PSA 114.51, QED 0.48
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1cccc(O)c1
InChIKey: KVMRWXCAEUMEKD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.32, ALogP 2.44, HBA 6, HBD 4, PSA 134.74, QED 0.31
Compound (SMILES): Sc1nc(-c2ccccc2)cs1
InChIKey: CYCKHTAVNBPQDB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 193.3, ALogP 3.1, HBA 3, HBD 1, PSA 12.89, QED 0.69
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccsc1
InChIKey: DVMJQHFIJCSSMK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.35, ALogP 2.79, HBA 6, HBD 3, PSA 114.51, QED 0.37
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)ccc21
InChIKey: QQIKNNIVHZXNMI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.29, ALogP 2.48, HBA 5, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: GSEADEUPRWQKIW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.34, ALogP 3.04, HBA 5, HBD 3, PSA 114.51, QED 0.46
Compound (SMILES): CC1=C/C(=N\C(C)C)c2ccccc2C1=O
InChIKey: RDPKFQFAMQRHBW-FYWRMAATSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.28, ALogP 3.03, HBA 2, HBD 0, PSA 29.43, QED 0.7
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-PVUWLOKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-HRCADAONSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CCCCCC1
InChIKey: OHBBLPCMDGOLMN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.39, ALogP 3.65, HBA 5, HBD 3, PSA 114.51, QED 0.36
Compound (SMILES): CCC(CC)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)ccc21
InChIKey: QOLSJCYMNQRVCZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.34, ALogP 3.26, HBA 5, HBD 3, PSA 114.51, QED 0.45
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-NUTKFTJISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-BZUAXINKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC12CCC(CC1)C2
InChIKey: ISUMPTGFGPBGDE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.38, ALogP 3.26, HBA 5, HBD 3, PSA 114.51, QED 0.47
Compound (SMILES): CCC(CC)n1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)ccc21
InChIKey: ZFKDVPHSRBHRBJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.32, ALogP 3.18, HBA 5, HBD 3, PSA 114.51, QED 0.47
Compound (SMILES): Nc1c(F)ccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CC1
InChIKey: SLLOKLAJTOKILD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.27, ALogP 2.23, HBA 5, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): CCCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: LMGLIYXPGLHZAX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.37, ALogP 3.43, HBA 5, HBD 3, PSA 114.51, QED 0.44
Compound (SMILES): Nc1ccc(O)c2ccccc12
InChIKey: ABJQKDJOYSQVFX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@H]3C1
InChIKey: MMWJAJXGSUFPKC-PJODQICGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 259.35, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-ARFHVFGLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OWCLPIDISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccccc1
InChIKey: VZRSQFOSYLPEJG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.32, ALogP 2.73, HBA 5, HBD 3, PSA 114.51, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(-c3ccc(P(=O)(O)O)o3)nc3c(N)cccc32)cc1
InChIKey: OLNDXYXSLXJGLB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.43, ALogP 4.03, HBA 5, HBD 3, PSA 114.51, QED 0.34
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Br)cc(Br)c21
InChIKey: RXZNCHCSXGCWNX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 493.09, ALogP 3.86, HBA 5, HBD 3, PSA 114.51, QED 0.38
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Cl)cc(Cl)c21
InChIKey: DTUWWPOFDNGQQJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.19, ALogP 3.64, HBA 5, HBD 3, PSA 114.51, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OAGGEKHMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): CCc1ccc2c(nc(-c3ccc(P(=O)(O)O)o3)n2CC(C)C)c1N
InChIKey: ZEKHNHDJIBLFHB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.35, ALogP 2.9, HBA 5, HBD 3, PSA 114.51, QED 0.47
Compound (SMILES): CCCc1ccc2c(nc(-c3ccc(P(=O)(O)O)o3)n2CC(C)C)c1N
InChIKey: DXAKSUYMDABWMG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.38, ALogP 3.29, HBA 5, HBD 3, PSA 114.51, QED 0.45