lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(/C=C1\CCn2c1nc(=O)c1c(Cl)cccc12)CC
InChIKey: MMHUNORYEVIGHF-ZRDIBKRKSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.8, ALogP 4.27, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccccc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: DZTSPUIXGGCGGS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 666.77, ALogP 4.53, HBA 9, HBD 0, PSA 136.59, QED 0.18
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccc(C)cc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: IPNJQCVHNPGYOX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 680.8, ALogP 4.84, HBA 9, HBD 0, PSA 136.59, QED 0.17
Compound (SMILES): O=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2/C1=C/c1cnc[nH]1
InChIKey: XCPMMIISBZJPHR-OXTLUBNBSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length His-tagged human Aurora A expressed in baculovirus expression system by FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 606.59, ALogP 4.5, HBA 6, HBD 4, PSA 137.98, QED 0.19
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Binding affinity to recombinant human biotinylated N-terminal GST-tagged autophosphorylated TAK1 (1 to 303 residues) fused with TAB1 (437 to 504 residues) expressed in baculovirus infected sf9 cells by SPR assay
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): CC(C)Oc1c(NC(=O)c2csc3c(=O)[nH]cnc23)cccc1C(=O)N1CCN(C)CC1
InChIKey: MJJJFOLDERHCND-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.54, ALogP 2.41, HBA 7, HBD 2, PSA 107.63, QED 0.61
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2)CC1)NCCc1c[nH]c2ccccc12
InChIKey: PDZMHDSORBHDFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 375.52, ALogP 4.13, HBA 2, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): Cc1ccccc1CN1CCC(CC(=O)NCCc2c[nH]c3ccccc23)CC1
InChIKey: LZDWBBQKRMLWKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccccc4C)CC3)c2c1
InChIKey: YIQUNQOTSWAGGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): Cc1cccc(CN2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)c1
InChIKey: QZHMJQWRHNORFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4cccc(C)c4)CC3)c2c1
InChIKey: NQRYVGBVQHMKOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: AIGIECZGNBILAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccc(C)cc4)CC3)c2c1
InChIKey: CAKSHRZUNPHCQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccccc2)CC1
InChIKey: QTSKGKRAUSQIQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 361.49, ALogP 3.74, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: FYNDPJGSQYTAKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 12220 nM (pChEMBL 4.909999847412109)
Descriptors: MW 391.52, ALogP 3.75, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCC(C(=O)NCCc2c[nH]c3ccccc23)CC1
InChIKey: VQNHLBHTNLUGAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.52, ALogP 4.05, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCN(Cc4ccccc4C)CC3)c2c1
InChIKey: VITNUIFTUFCBDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 405.54, ALogP 4.06, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: PBCGIIRIOLOMJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 361.49, ALogP 3.88, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: WXTKBXGKRLFVQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 389.54, ALogP 4.52, HBA 2, HBD 2, PSA 48.13, QED 0.6
Compound (SMILES): Nc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: YHUAZSANAXCOGS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate incubated for 30 mins in presence of [gamma-33 ATP] by liquid scintillation counting analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 241.21, ALogP 1.67, HBA 6, HBD 1, PSA 107.83, QED 0.39
Compound (SMILES): Nc1ncc2cc3cnccc3c(N)c2n1
InChIKey: PQAQQDCVZZTPPJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate incubated for 30 mins in presence of [gamma-33 ATP] by liquid scintillation counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 211.23, ALogP 1.34, HBA 5, HBD 2, PSA 90.71, QED 0.43
Compound (SMILES): Nc1ncc2cc3cnccc3cc2n1
InChIKey: HTMYPIWEXZOFDM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate incubated for 30 mins in presence of [gamma-33 ATP] by liquid scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 196.21, ALogP 1.76, HBA 4, HBD 1, PSA 64.69, QED 0.56
Compound (SMILES): Cc1cccc(-c2coc3c(c(O)cc4occ(-c5cccc(C)c5)c(=O)c43)c2=O)c1
InChIKey: YODNETMUXGRYDW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 8 uM after 72 hrs by SRB assay (Rvb = 823.13 +/- 15.79 nM)
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.43, ALogP 5.56, HBA 5, HBD 1, PSA 80.65, QED 0.39
Compound (SMILES): COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)cc5)c(=O)c43)c2=O)cc1
InChIKey: TWCHPOVZCCAPMG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 8 uM after 72 hrs by SRB assay (Rvb = 823.13 +/- 15.79 nM)
Measurement: IC50 = 577.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.42, ALogP 4.96, HBA 7, HBD 1, PSA 99.11, QED 0.39
Compound (SMILES): COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)c(OC)c5)c(=O)c43)c2=O)cc1OC
InChIKey: HPVJWIGUQJWCAE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 10 uM after 72 hrs by SRB assay (Rvb = 823.13 +/- 15.79 nM)
Measurement: IC50 = 84.95 nM (pChEMBL 7.070000171661377)
Descriptors: MW 502.48, ALogP 4.97, HBA 9, HBD 1, PSA 117.57, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2ccccc2)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SLARQSWPPHZLLS-GSXUIKSISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for hU2-induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1059.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: TXZOTGRAIFZJDZ-YUURZWDMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for hU2-induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1135.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2cccc3ccccc23)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SZLHFQCWYMFRCK-PDSARRMPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for hU2-induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1109.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2ccc3ccccc3c2)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YDBSVYXLSPBAGL-PDSARRMPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for hU2-induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1109.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(CCCCN)S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ULPKZZLVQGONPS-WSTIWDDCSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for hU2-induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1098.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(CCCCN(C)C)S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YGJGQHVSIZPCAX-ZVYXGVGTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for hU2-induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1126.35
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: BHLTVGNUTOSHBD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 508.97, ALogP 5.06, HBA 8, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC)n1
InChIKey: IBXPUECEDDUZFG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 432.85, ALogP 4.88, HBA 7, HBD 2, PSA 85.37, QED 0.51
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
InChIKey: LEVAPGLCIYCDDH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 444.86, ALogP 5.08, HBA 7, HBD 2, PSA 93.21, QED 0.39
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: XRVFEWYOEIYZGB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 445.85, ALogP 3.97, HBA 7, HBD 3, PSA 119.23, QED 0.47
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1
InChIKey: HFTHUIUDNIONGS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 480.91, ALogP 4.28, HBA 8, HBD 2, PSA 110.28, QED 0.48
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: SZCXARSUVUOVCP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 478.86, ALogP 5.12, HBA 7, HBD 2, PSA 93.21, QED 0.46
Compound (SMILES): COc1cc(OCCCN2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: RQDNRYSBNFWQCV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 530.01, ALogP 5.74, HBA 8, HBD 2, PSA 88.61, QED 0.24
Compound (SMILES): COc1cc(OC2CCN(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: YRUIXESBPXQWOD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 501.96, ALogP 4.96, HBA 8, HBD 2, PSA 88.61, QED 0.42
Compound (SMILES): COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: LZNLVKVRHVELDP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 515.98, ALogP 5.35, HBA 8, HBD 2, PSA 88.61, QED 0.39
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: XIQAFZIFYBEQQW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 487.93, ALogP 4.71, HBA 8, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: YHWJHUBPWLCING-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 500.97, ALogP 4.63, HBA 8, HBD 2, PSA 82.62, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OGBBOXLWGHVVPQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 528.98, ALogP 4.54, HBA 8, HBD 2, PSA 99.69, QED 0.43
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: CCVGHLZQHJYDAI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 501.96, ALogP 4.83, HBA 8, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): CNC(=O)CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)c2)CC1
InChIKey: VJWLMBVALMQEMA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 558.02, ALogP 3.74, HBA 9, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: CBCRRZVVZMJUTF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 531, ALogP 3.99, HBA 9, HBD 3, PSA 102.85, QED 0.35
Compound (SMILES): COc1cc(N2CCCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: MQCNUAFNUAISQK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 515, ALogP 5.02, HBA 8, HBD 2, PSA 82.62, QED 0.43
Compound (SMILES): COc1cc(N2CC[C@@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: ZKSMNJVVPOADIE-GOSISDBHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 515, ALogP 5.01, HBA 8, HBD 2, PSA 82.62, QED 0.41
Compound (SMILES): COc1cc(N2CCC(CN3CCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: KYODHQKKLBGUED-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 555.06, ALogP 5.8, HBA 8, HBD 2, PSA 82.62, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: KJWZHCRQZUOQJR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 555.06, ALogP 5.94, HBA 8, HBD 2, PSA 82.62, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: QSLMZWGPJXKPBS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: SWDUUFOEGXYQAO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 571.06, ALogP 5.17, HBA 9, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: ZRFJCNOHKKQRSS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 598.13, ALogP 5.48, HBA 9, HBD 2, PSA 85.86, QED 0.33
Compound (SMILES): COc1cc(N2CCC(N3CCCCC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: UETYAVAIGWIDEO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 555.06, ALogP 5.94, HBA 8, HBD 2, PSA 82.62, QED 0.33
Compound (SMILES): COc1cc(-c2cnn(C3CCNCC3)c2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: YUEGRPWDOBJWDW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 552.02, ALogP 5.66, HBA 9, HBD 3, PSA 105.99, QED 0.24
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: IWKVFBINMMDGNH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 499.98, ALogP 5.68, HBA 7, HBD 2, PSA 79.38, QED 0.4
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C2CC2)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: WGEGYCKWUWQOIP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 589.73, ALogP 5.31, HBA 9, HBD 2, PSA 85.86, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(OC)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: RZNBLEUQXRTRGF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 579.69, ALogP 4.45, HBA 10, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: HBAGNJCIEGUKLI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 567.65, ALogP 4.58, HBA 9, HBD 2, PSA 85.86, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: ZTKZGNHMDMISHE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 563.69, ALogP 4.75, HBA 9, HBD 2, PSA 85.86, QED 0.38
Compound (SMILES): CCP(=O)(CC)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl
InChIKey: XBAUQTADQOFONU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 612.16, ALogP 5.87, HBA 9, HBD 2, PSA 85.86, QED 0.27
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: GERKWUCMHZITIS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 602.1, ALogP 5.23, HBA 9, HBD 2, PSA 85.86, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: FXYPQFBJRKMLDS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 598.13, ALogP 5.4, HBA 9, HBD 2, PSA 85.86, QED 0.33
Compound (SMILES): CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: CDIRFGIFXIGSSF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 598.13, ALogP 5.48, HBA 9, HBD 2, PSA 85.86, QED 0.31
Compound (SMILES): CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: RPUSLEYUMRGACQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 612.16, ALogP 5.87, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1
InChIKey: DEBFWFAAIWZWSH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 508.07, ALogP 4.84, HBA 8, HBD 2, PSA 68.79, QED 0.47
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2I)n1
InChIKey: IDRQGRCXNROMMS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 633.97, ALogP 5.45, HBA 8, HBD 2, PSA 68.79, QED 0.33
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1
InChIKey: WDRXGELIQZMTRU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 533.08, ALogP 4.71, HBA 9, HBD 2, PSA 92.58, QED 0.45
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC)n1
InChIKey: DRYWSMFQHZVTJK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 538.1, ALogP 4.85, HBA 9, HBD 2, PSA 78.02, QED 0.42
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: DGIKQZFVNNRZMT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 551.1, ALogP 3.94, HBA 9, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)N(C)C)n1
InChIKey: IHRFTDHYCNWNFR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 579.15, ALogP 4.54, HBA 9, HBD 2, PSA 89.1, QED 0.4
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIKey: WDUXPXHDIYWLHP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 615.2, ALogP 4.09, HBA 10, HBD 2, PSA 106.17, QED 0.37
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
InChIKey: RKXGEBJVNGSICG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.11, ALogP 5.04, HBA 9, HBD 2, PSA 85.86, QED 0.37
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)O)n1
InChIKey: HHXONKYVQVDMAS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 552.12, ALogP 4.9, HBA 9, HBD 3, PSA 89.02, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1
InChIKey: ZCTVEBRXLFXVIK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 586.16, ALogP 4.25, HBA 10, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)s1
InChIKey: OCQNLRXYCLHTBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 435.47, ALogP -0.21, HBA 9, HBD 4, PSA 198.51, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CJBCHBJIAGRVKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 656.74, ALogP -0.62, HBA 10, HBD 6, PSA 255.18, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: PSWPNJDDMZNTMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 672.75, ALogP -2.91, HBA 16, HBD 6, PSA 306.74, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)s1
InChIKey: FNEDBWUYFNKTAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 983.11, ALogP -1.31, HBA 20, HBD 8, PSA 399.08, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WHJLVHLMLADCRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1764 nM (pChEMBL 5.75)
Descriptors: MW 2551.02
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: VHMSKGDWLANAQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 2567.03
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)s1
InChIKey: VCKCICDHXYEUSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2877.38
Compound (SMILES): COc1cccc(-c2nc3ccccc3c(=S)[nH]2)c1
InChIKey: SGSOUQOVKICATR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR expressed in human HepG2 cells after 24 hrs by p3A4-luciferase reporter gene assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 268.34, ALogP 3.97, HBA 3, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(OC)c3ccccc3n2)c1
InChIKey: JVKZOMRKPPPPJU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR expressed in human HepG2 cells after 24 hrs by p3A4-luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1cccc(-c2nc(SC)c3ccccc3n2)c1
InChIKey: SAUVUKJMFHBLNQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR expressed in human HepG2 cells after 24 hrs by p3A4-luciferase reporter gene assay
Measurement: EC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 282.37, ALogP 4.03, HBA 4, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: QFHBAYMQVLMKAH-RRPNLBNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.63, ALogP 4.47, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): CCCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: ZCANKGHYCWHDAH-WUFINQPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.66, ALogP 4.86, HBA 4, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C(C)C)c2ccc(Cc3ccccc3)cc21
InChIKey: FAAGCYPIDUFAHS-WUFINQPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.66, ALogP 4.72, HBA 4, HBD 3, PSA 95.66, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3ccccc3)cc21
InChIKey: DJFAPAQDMDGGSM-WUFINQPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.64, ALogP 4.47, HBA 4, HBD 3, PSA 95.66, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CCC2)c2ccc(Cc3ccccc3)cc21
InChIKey: NXRHUNYYQWAEPD-URLMMPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 511.67, ALogP 4.86, HBA 4, HBD 3, PSA 95.66, QED 0.42
Compound (SMILES): COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: KHDNPBDGNXJORP-IZZNHLLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 487.6, ALogP 4.3, HBA 5, HBD 3, PSA 104.89, QED 0.48
Compound (SMILES): COCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: HPMVNXXVOVDOMU-RRPNLBNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 501.63, ALogP 3.71, HBA 5, HBD 3, PSA 104.89, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc21
InChIKey: RQVAKFTYFHCKSG-IOWSJCHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 533.67, ALogP 5.38, HBA 4, HBD 3, PSA 95.66, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(CC(N)=O)c2ccc(Cc3ccccc3)cc21
InChIKey: QSXPAJKEBYTBFG-IZZNHLLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 486.62, ALogP 3.02, HBA 5, HBD 4, PSA 121.68, QED 0.39
Compound (SMILES): CCOC(=O)CN1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: XOSIMDZXJZLUIP-WUFINQPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.65, ALogP 4.1, HBA 6, HBD 3, PSA 104.89, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(CC(=O)O)c2ccc(Cc3ccccc3)cc21
InChIKey: OWKKAOIXYBAPSS-IZZNHLLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 487.6, ALogP 3.62, HBA 5, HBD 4, PSA 115.89, QED 0.39
Compound (SMILES): CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: JTRYMXBQTYBRPF-IOWSJCHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 535.69, ALogP 5.63, HBA 4, HBD 3, PSA 95.66, QED 0.29
Compound (SMILES): CCCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: VTNSVHHPVOOYNB-AJQTZOPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 549.72, ALogP 6.02, HBA 4, HBD 3, PSA 95.66, QED 0.25
Compound (SMILES): COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: JUZGQKDSNUFOCQ-XZWHSSHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 537.66, ALogP 5.46, HBA 5, HBD 3, PSA 104.89, QED 0.3
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5Cl)nn4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: MVAYPHGEGDDSJN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 631.11, ALogP 6.92, HBA 9, HBD 1, PSA 103.63, QED 0.16
Compound (SMILES): CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: AWOPBSAJHCUSAS-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 283.38, ALogP 3.51, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cn1cc(-c2ccc(CN3Cc4ncccc4C3=O)c(F)c2)cn1
InChIKey: LIZQOZALTSDKFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation at human muscarinic acetylcholine receptor M1 assessed as effect on beta-arrestin recruitment
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.34, ALogP 2.78, HBA 4, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): Cn1cc2c(-c3cc(F)c(Cn4cnc5ccccc5c4=O)c(F)c3)cccc2n1
InChIKey: BSPQQUALYZXPRE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation at human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.4, ALogP 4.28, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cn1cc2c(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cccc2n1
InChIKey: YEKADQKRALXHSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation at human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.39, ALogP 3.67, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): Cn1cc2c(-c3cc(F)c(Cn4c(=O)cnc5ccccc54)c(F)c3)cccc2n1
InChIKey: VGTLDUFMYOCHOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation at human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.4, ALogP 4.28, HBA 5, HBD 0, PSA 52.71, QED 0.45