lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccccc1
InChIKey: WXYYACUWOMKZQC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 408.5, ALogP 5.25, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(C)cc1
InChIKey: ULKYKZGRFTZXJR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 422.53, ALogP 5.56, HBA 4, HBD 0, PSA 44.12, QED 0.38
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIKey: BGASCMMYJZPCSS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 454.76, ALogP 5.93, HBA 3, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: MWBNCZHVEXULBD-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.83, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: SOJGGYHOKDQKJS-FRSCJGFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 641.77, ALogP -0.56, HBA 7, HBD 1, PSA 164.95, QED 0.41
Compound (SMILES): O=C1Cc2cnc3ccnn3c2-c2ccccc2N1
InChIKey: GHQLQRRRVXWIFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 250.26, ALogP 1.89, HBA 4, HBD 1, PSA 59.29, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)CN(C)Cc1ccccc1
InChIKey: JNTKPVOLJAHUBC-PTJQVGQKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 546.67, ALogP 3.19, HBA 5, HBD 4, PSA 127.84, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)CN(C)C1CCCCC1
InChIKey: XRFWVHKLEPXSBG-PPNCUWOSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.69, ALogP 3.32, HBA 5, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CCCc1ccccc1)CC(=O)O
InChIKey: BBZIHLZZGMQZAA-OEQAEZTDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.65, ALogP 4.08, HBA 4, HBD 4, PSA 124.6, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: QSDGPAGGGCSJBM-DCPHZVHLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 441.48, ALogP 1.26, HBA 5, HBD 4, PSA 141.67, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)NCCc1ccccc1
InChIKey: XMLZTNZIEIZZJM-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.54, ALogP 2.59, HBA 6, HBD 3, PSA 117.2, QED 0.42
Compound (SMILES): Cl.O=C(COc1ccc2c(c1)CN[C@H](C(=O)NCCc1ccccc1)C2)NO
InChIKey: MQVASPPAOOTAED-FERBBOLQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 369.42, ALogP 0.94, HBA 5, HBD 4, PSA 99.69, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)OC(C)(C)C)cc1
InChIKey: BFTWYQHIZIQXJD-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.51, ALogP 2.88, HBA 7, HBD 3, PSA 126.43, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2)cc1.Cl
InChIKey: OKWQTZBQEAVMMJ-LMOVPXPDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 371.39, ALogP 1.23, HBA 6, HBD 4, PSA 108.92, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChIKey: QCICUPZZLIQAPA-XONUMPACSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 756.41, ALogP -2.56, HBA 23, HBD 9, PSA 387.44, QED 0.07
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3cccc(S(=O)(=O)[O-])c23)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: DBSLZMYWHQZCFB-UHFFFAOYSA-L
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 524.53, ALogP 3.43, HBA 8, HBD 4, PSA 180.93, QED 0.2
Compound (SMILES): Cc1ccc2ccccc2c1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MNOLSPGQKZHQPW-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 458.5, ALogP 4.5, HBA 6, HBD 3, PSA 126.56, QED 0.27
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cc(F)cc(N2CCOCC2)c1
InChIKey: OUAOHMKOQJWVGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 448.45, ALogP 3.88, HBA 5, HBD 3, PSA 99.45, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2cccc3[nH]c(=O)[nH]c23)cc1)c1cc(F)cc(N2CCOCC2)c1
InChIKey: ISQURPOARMBRSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.45, ALogP 3.88, HBA 5, HBD 3, PSA 99.45, QED 0.43
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: NCIJENIIDWWRGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.36, ALogP 4.43, HBA 3, HBD 4, PSA 99.01, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1ccc(F)c(F)c1
InChIKey: QBFIBXTUPLTYFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 396.35, ALogP 4.57, HBA 3, HBD 4, PSA 99.01, QED 0.41
Compound (SMILES): O=C(Nc1cc(F)cc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: CDKGIWPJBVQWJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.34, ALogP 4.94, HBA 4, HBD 3, PSA 96.21, QED 0.38
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)cc1F)c1cccc(OC(F)(F)F)c1
InChIKey: CYFJNJBSYJWWOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 465.33, ALogP 5.08, HBA 4, HBD 3, PSA 96.21, QED 0.36
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)c(F)c1F)c1cccc(OC(F)(F)F)c1
InChIKey: VVYFYJMXONNWBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 483.32, ALogP 5.22, HBA 4, HBD 3, PSA 96.21, QED 0.27
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of His-tagged Bcl-2 (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as inhibition constant by competitive fluorescence polarization assay
Measurement: Ki <= 1 nM (pChEMBL 9)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1Cl)c1cc(Cl)cc(Br)c1O
InChIKey: DHFBTBFSMNEFHJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 535.63, ALogP 6.2, HBA 4, HBD 2, PSA 83.47, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2O)[nH]c1=O
InChIKey: YYGAJCRLZTWLGE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated-BH3 peptide from Bcl-xL by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 332.32, ALogP 3.01, HBA 5, HBD 2, PSA 95.34, QED 0.75
Compound (SMILES): CCCOCCn1c(=O)c(N2CCNCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: QZRFBQWPAKTWDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 424.51, ALogP 1.7, HBA 9, HBD 1, PSA 94.4, QED 0.55
Compound (SMILES): CCCOCCn1c(=O)c(N2C[C@H]3C[C@@H]2CN3)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: QDIQYFQPTWVPLK-IAGOWNOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.52, ALogP 1.84, HBA 9, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(CC)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: YIDUAHHKCUXUPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 452.56, ALogP 2.43, HBA 9, HBD 0, PSA 85.61, QED 0.46
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1
InChIKey: XXPXQEQOAZMUDD-CVEARBPZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 311.38, ALogP 0.77, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)c1ccccc1
InChIKey: BSXGHLFMKBVNIF-GJZGRUSLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 0.9, HBA 3, HBD 3, PSA 98.21, QED 0.74
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HVNQCDIUFGAINF-STQMWFEESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 277.37, ALogP 0.57, HBA 3, HBD 3, PSA 98.21, QED 0.68
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2C)C(N)=O)cc1
InChIKey: DZDNCKHJPMLWQZ-ROUUACIJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 1.09, HBA 4, HBD 3, PSA 107.44, QED 0.66
Compound (SMILES): NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: AJKMRCMTERIZBE-KBPBESRZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.41, ALogP 0.83, HBA 4, HBD 3, PSA 98.21, QED 0.71
Compound (SMILES): NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](N)CC1CCCCC1
InChIKey: SNWPJCBIQYXAKG-HOTGVXAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.42, ALogP 1.64, HBA 3, HBD 3, PSA 98.21, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccc5ccccc5n4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OFLUFAYKMCHRAD-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 499.98, ALogP 2.51, HBA 9, HBD 4, PSA 128.82, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cnccn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MRNUYBXJUZSKAA-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 450.9, ALogP 0.75, HBA 10, HBD 4, PSA 141.71, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccnnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RMHFHISETLPRGE-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 450.9, ALogP 0.75, HBA 10, HBD 4, PSA 141.71, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZMBJEKLQASNERG-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 7.03 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.89, ALogP 1.56, HBA 9, HBD 4, PSA 129.07, QED 0.47
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1
InChIKey: MZPNRXCYDFBGSU-PDGQHHTCSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 422.82, ALogP 4.28, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3cc4ccccc4n3CC(=O)O)C(=O)N(C)C2=O)cc1
InChIKey: LBEBPOFOUPFQEM-PDGQHHTCSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 417.42, ALogP 3.04, HBA 5, HBD 1, PSA 99.92, QED 0.52
Compound (SMILES): CN1C(=O)/C(=C/c2cc3ccccc3n2CC(=O)O)C(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: DAVSIEJKGYJLSA-BOPFTXTBSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 437.84, ALogP 3.39, HBA 5, HBD 1, PSA 99.92, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: DOTUNKPRWZJBPQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 398.49, ALogP 5.6, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: JIEWCPLESIGUCY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 4.7, HBA 6, HBD 1, PSA 93.2, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: CMQAWVFVROPQLX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.49, ALogP 5.6, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: VIFNFZUIGYFVAV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.93, ALogP 6.26, HBA 4, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)CCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: NXNNIXGPNTVJTE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 441, ALogP 2.12, HBA 7, HBD 1, PSA 81.67, QED 0.67
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: MNLNAGRCHNMKKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 468.56, ALogP 1.4, HBA 10, HBD 1, PSA 105.84, QED 0.44
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(CCCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: FHFJVFOTDIRAOD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 482.59, ALogP 1.79, HBA 10, HBD 1, PSA 105.84, QED 0.41
Compound (SMILES): CCCOCCn1c(=O)c(N2CCCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: JWKNHXGJPRWPMQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 482.59, ALogP 1.79, HBA 10, HBD 1, PSA 105.84, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)c(N2CCCN(CCCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: PEWZFEYDMCHRJT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 496.61, ALogP 2.18, HBA 10, HBD 1, PSA 105.84, QED 0.4
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)c1ccccc1
InChIKey: VQZQYTKOFREFCL-GJZGRUSLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 2247 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.36, ALogP 0.9, HBA 3, HBD 3, PSA 98.21, QED 0.74
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)c1ccccc1
InChIKey: VQZQYTKOFREFCL-LSDHHAIUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 297.36, ALogP 0.9, HBA 3, HBD 3, PSA 98.21, QED 0.74
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccoc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SVMIUKZUEKHGQI-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 438.89, ALogP 1.56, HBA 9, HBD 4, PSA 129.07, QED 0.47
Compound (SMILES): Cc1ccoc1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: DVOKVOFTSTZFLL-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 452.92, ALogP 1.87, HBA 9, HBD 4, PSA 129.07, QED 0.46
Compound (SMILES): Cc1ccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)o1
InChIKey: ZSCMYSGDPGMPFI-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 452.92, ALogP 1.87, HBA 9, HBD 4, PSA 129.07, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccc(-c5ccccc5)o4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RGUCICJZAMPSRR-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 514.99, ALogP 3.22, HBA 9, HBD 4, PSA 129.07, QED 0.31
Compound (SMILES): O=C(Cn1c(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc2ccccc21)Nc1ccccc1
InChIKey: HANOXHIUEHZYHQ-JCMHNJIXSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 482.47, ALogP 4.09, HBA 5, HBD 2, PSA 100.51, QED 0.33
Compound (SMILES): Cc1ccc(OCCn2c(C=C3C(=O)NC(=O)NC3=O)cc3ccccc32)cc1C
InChIKey: JITHNFUISAAZFM-UHFFFAOYSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 3.09, HBA 5, HBD 2, PSA 89.43, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccco1
InChIKey: IKMNLKQUUGRBCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 374.42, ALogP 4.89, HBA 5, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccco1
InChIKey: MLQXWMXBRZGYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 408.87, ALogP 5.54, HBA 5, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)N(C)C)c3cc(Cl)ccc3n2)CC1
InChIKey: JEJXZYTVVSLHRR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 412.95, ALogP 1.34, HBA 7, HBD 1, PSA 81.67, QED 0.77
Compound (SMILES): CNS(=O)(=O)CCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: YJBYCNMZDWJKLC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 398.92, ALogP 1, HBA 7, HBD 2, PSA 90.46, QED 0.75
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)N3CCCC3)c3cc(Cl)ccc3n2)CC1
InChIKey: FTXSKGRNFONYGV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 438.99, ALogP 1.87, HBA 7, HBD 1, PSA 81.67, QED 0.74
Compound (SMILES): CC1CCCCN1S(=O)(=O)CCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: BCYXGFUHEVHSPR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 467.04, ALogP 2.65, HBA 7, HBD 1, PSA 81.67, QED 0.7
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)N3CCOCC3)c3cc(Cl)ccc3n2)CC1
InChIKey: HBXQVNIVIPIJFF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 454.98, ALogP 1.11, HBA 8, HBD 1, PSA 90.9, QED 0.69
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(C[C@H](C)O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: JWZQBERYCMZHJF-SFHVURJKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 482.59, ALogP 1.79, HBA 10, HBD 1, PSA 105.84, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(C[C@@H](C)O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: JWZQBERYCMZHJF-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 482.59, ALogP 1.79, HBA 10, HBD 1, PSA 105.84, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(CC(C)(C)O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: QYCPKCWJSXULEG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 496.61, ALogP 2.18, HBA 10, HBD 1, PSA 105.84, QED 0.42
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN([C@@H](C)[C@@H](C)O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: ZZHCAPMRVHYZMC-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 496.61, ALogP 2.18, HBA 10, HBD 1, PSA 105.84, QED 0.42
Compound (SMILES): O=c1cc2c3c4c(cc[n+]3CCC2)c2ccccc2n14.[Cl-]
InChIKey: ANXYOVQDHIBQTM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Elman's method
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 261.3, ALogP 2.28, HBA 2, HBD 0, PSA 25.36, QED 0.45
Compound (SMILES): O=c1cc2c3c4c(cc[n+]3CCC2)c2cc(O)ccc2n14.[Cl-]
InChIKey: NTHWONPMICHNIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Elman's method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.3, ALogP 1.98, HBA 3, HBD 1, PSA 45.59, QED 0.5
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@]1(C)N2C
InChIKey: ZVPJJAMHJWQHGT-JKSUJKDBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 289.38, ALogP 2.16, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: ZIXAQGHVCPYMBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 90800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 242.3, ALogP 3.37, HBA 2, HBD 1, PSA 46.33, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cc5ccccc5o4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QHLXCURVBGXQHH-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.95, ALogP 2.71, HBA 9, HBD 4, PSA 129.07, QED 0.34
Compound (SMILES): Cc1cc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)no1
InChIKey: DVAHOZQRRJOBIU-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 453.9, ALogP 1.26, HBA 10, HBD 4, PSA 141.96, QED 0.45
Compound (SMILES): Cn1cccc1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: FZGPDMXXOBFICB-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.93, ALogP 1.3, HBA 9, HBD 4, PSA 120.86, QED 0.46
Compound (SMILES): Cn1nc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)c2ccccc21
InChIKey: JAKRNMMDXPVKSB-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.98, ALogP 1.85, HBA 10, HBD 4, PSA 133.75, QED 0.32
Compound (SMILES): O=C(Cn1c(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc2ccccc21)Nc1ccccc1
InChIKey: ZQJYEGZBFIIBQT-JWGURIENSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 480.55, ALogP 4.11, HBA 5, HBD 2, PSA 83.44, QED 0.26
Compound (SMILES): C=CCN1C(=O)/C(=C\c2cc3ccccc3n2C)C(=O)NC1=S
InChIKey: XPFFTPPUQCSGLV-RAXLEYEMSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 325.39, ALogP 1.99, HBA 4, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): C=CCN1C(=O)/C(=C\c2cc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)C(=O)NC1=S
InChIKey: RXZXFUMAZUBRES-UYRXBGFRSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 446.49, ALogP 3.41, HBA 6, HBD 1, PSA 97.48, QED 0.16
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)N(C)c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: KVIRNGUKXLWHPN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 475.02, ALogP 2.91, HBA 7, HBD 1, PSA 81.67, QED 0.56
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: NZJWHALWWHWBKF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 460.99, ALogP 2.89, HBA 7, HBD 2, PSA 90.46, QED 0.56
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccc(I)cc3)c3cc(Cl)ccc3n2)CC1
InChIKey: GTJYHMIJNLKPCW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 586.89, ALogP 3.49, HBA 7, HBD 2, PSA 90.46, QED 0.41
Compound (SMILES): CNS(=O)(=O)CCCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: XZSRHZVKKPLKBA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.95, ALogP 1.39, HBA 7, HBD 2, PSA 90.46, QED 0.66
Compound (SMILES): CN1CCN(c2nc(NCCS(C)(=O)=O)c3cc(Cl)ccc3n2)CC1
InChIKey: VSUBUWGZHFNVEB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.9, ALogP 1.49, HBA 7, HBD 1, PSA 78.43, QED 0.84
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN([C@H](C)[C@@H](C)O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: ZZHCAPMRVHYZMC-RTBURBONSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 496.61, ALogP 2.18, HBA 10, HBD 1, PSA 105.84, QED 0.42
Compound (SMILES): CNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VBZPZJCWSNLVCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 256.33, ALogP 3.63, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: DVMSICPLFFAWJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 270.36, ALogP 4.02, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: TXVPEBSUCSHOGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 284.38, ALogP 4.41, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: DIHZRSIYRBANNR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 284.38, ALogP 4.41, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: FMCOEOVNUJVWGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 298.41, ALogP 4.8, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VEHORJYPKNVWKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 298.41, ALogP 4.8, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC(C)(C)CNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: IOIGXILMSZNTOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.44, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cccs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XAVCFEWOCYDCSA-CUWKQTPXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 454.96, ALogP 2.03, HBA 9, HBD 4, PSA 115.93, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WUMNVAVDUAHYFZ-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 454.96, ALogP 2.03, HBA 9, HBD 4, PSA 115.93, QED 0.47
Compound (SMILES): Cc1ccsc1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: AULZXGZQARFQRV-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 468.98, ALogP 2.33, HBA 9, HBD 4, PSA 115.93, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4sccc4Cl)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QVIUOBRVFMMYMJ-CMZRPVNOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 489.4, ALogP 2.68, HBA 9, HBD 4, PSA 115.93, QED 0.44
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C\c2cc3ccccc3n2Cc2ccccc2)C(=O)NC1=S
InChIKey: NEVRQHBLBUGJCP-PGMHBOJBSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 467.55, ALogP 4.53, HBA 5, HBD 1, PSA 63.57, QED 0.27
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C
InChIKey: CVWBXJZTLMBGAY-UHFFFAOYSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.32, ALogP 0.56, HBA 4, HBD 2, PSA 63.13, QED 0.44
Compound (SMILES): NNC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1
InChIKey: NBSWNEYEAADJGQ-UHFFFAOYSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.39, ALogP 2.24, HBA 4, HBD 3, PSA 101.29, QED 0.38
Compound (SMILES): CN1CCN(c2nc(NCCS(N)(=O)=O)c3cc(Cl)ccc3n2)CC1
InChIKey: OHDSUJXVSILWRG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 384.89, ALogP 0.74, HBA 7, HBD 2, PSA 104.45, QED 0.78
Compound (SMILES): CN1CCN(c2nc(NCCC(=O)N(C)c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: KUGMWSZAWJREOU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.96, ALogP 3.5, HBA 6, HBD 1, PSA 64.6, QED 0.64
Compound (SMILES): CC(=O)NCCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: HXGVSXFZDANOND-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 362.87, ALogP 1.58, HBA 6, HBD 2, PSA 73.39, QED 0.79
Compound (SMILES): CN1CCN(c2nc(NCCN3C(=O)CSC3=O)c3cc(Cl)ccc3n2)CC1
InChIKey: JCUJHXGSSHVHTO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 420.93, ALogP 2.14, HBA 8, HBD 1, PSA 81.67, QED 0.79
Compound (SMILES): COCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: LGULSDVPZYEAIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 300.38, ALogP 3.65, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(NC1CC1)N1c2ccccc2Sc2ccccc21
InChIKey: WATMSVZKSXMHCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 282.37, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(NC1CCC1)N1c2ccccc2Sc2ccccc21
InChIKey: KNYQZMOQFRAHIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 296.4, ALogP 4.55, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NC1CCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: WVGVWICAQSPEPE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.42, ALogP 4.94, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: OKOVWMHSIFSGRG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.45, ALogP 5.33, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1c2ccccc2Sc2ccccc21
InChIKey: YTNHIPMOCAHDRX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.53, ALogP 5.97, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccc(Cl)s4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RUJOEVFOUBFASQ-IKGUUIFCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 489.4, ALogP 2.68, HBA 9, HBD 4, PSA 115.93, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cc5ccccc5s4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SYAMQOJQFQKMQT-JLMLEOCNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 505.02, ALogP 3.18, HBA 9, HBD 4, PSA 115.93, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cscn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MGQSCDIVXBPLBY-CMZRPVNOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.95, ALogP 1.42, HBA 10, HBD 4, PSA 128.82, QED 0.45