lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCC(O)C(=O)CC
InChIKey: DKRHOIWFCLJSFS-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 214.35, ALogP 3.47, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCC(O)CCC
InChIKey: VHNLHPIEIIHMHH-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 200.37, ALogP 4.29, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCCCCCCCC(=O)CCC
InChIKey: JWSRUPAFLPWLNO-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 198.35, ALogP 4.5, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): CCCCCCCCCCC(O)CC
InChIKey: LBSIDDOMEWFXBT-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 200.37, ALogP 4.29, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCCCCCCCCC(=O)CC
InChIKey: ZDIXOWNDGFVYNK-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 198.35, ALogP 4.5, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): CCCCCCCCCC(=O)C(Cl)CC
InChIKey: FTNVDQYRTRYRKR-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.79, ALogP 4.71, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): CCCCCCCCCC(=O)C(Br)CC
InChIKey: FBVDNWMUBHISOP-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 277.25, ALogP 4.87, HBA 1, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): CCCCCCCCCC(=O)C(S)CC
InChIKey: JBRKLUJOQYHLTP-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 230.42, ALogP 4.4, HBA 2, HBD 1, PSA 17.07, QED 0.43
Compound (SMILES): CCCCCCCCCC(=O)C(N)CC.Cl
InChIKey: UGTUSXFINHSOAF-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 213.36, ALogP 3.43, HBA 2, HBD 1, PSA 43.09, QED 0.56
Compound (SMILES): CCCCCCCCCC(=O)[C@H](C)O
InChIKey: DDOBXUKJSZCNLH-NSHDSACASA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 200.32, ALogP 3.08, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCC(=O)C(O)CCC
InChIKey: PWAVSBFYJVACGW-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 228.38, ALogP 3.86, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCCCCCCCC(=O)C(O)C(C)C
InChIKey: ODUVWKFKFCYFDC-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 228.38, ALogP 3.71, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCC(=O)C(O)C(C)(C)C
InChIKey: XUAJLEJTSNERCO-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.4, ALogP 4.1, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CCCCCCCCCC(=O)C(O)c1ccccc1
InChIKey: XHYDGAXXAQAUAD-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Antagonist activity at CqsS receptor in Vibrio cholerae MM920 assessed as inhibition of quorum sensing regulated CAI-1 induced bioluminescence after 4 hrs by scintillation counting
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 262.39, ALogP 4.43, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCCCCCCCCC(=O)C(O)c1cccc(C)c1
InChIKey: TZGHHPOQIMXMIQ-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Antagonist activity at CqsS receptor in Vibrio cholerae MM920 assessed as inhibition of quorum sensing regulated CAI-1 induced bioluminescence after 4 hrs by scintillation counting
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 276.42, ALogP 4.74, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCCCCCCCCC(=O)C(O)c1cccc(O)c1
InChIKey: PBZBDEVRCQFKEJ-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Antagonist activity at CqsS receptor in Vibrio cholerae MM920 assessed as inhibition of quorum sensing regulated CAI-1 induced bioluminescence after 4 hrs by scintillation counting
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 278.39, ALogP 4.14, HBA 3, HBD 2, PSA 57.53, QED 0.63
Compound (SMILES): CCCCCCCCCC(=O)C(O)c1ccc(O)cc1
InChIKey: IDUSGHVVFWHBCR-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Antagonist activity at CqsS receptor in Vibrio cholerae MM920 assessed as inhibition of quorum sensing regulated CAI-1 induced bioluminescence after 4 hrs by scintillation counting
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 278.39, ALogP 4.14, HBA 3, HBD 2, PSA 57.53, QED 0.63
Compound (SMILES): CCCCCCCCCC(=O)C(O)c1ccccc1F
InChIKey: FNXLXPBUKMKGMW-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Antagonist activity at CqsS receptor in Vibrio cholerae MM920 assessed as inhibition of quorum sensing regulated CAI-1 induced bioluminescence after 4 hrs by scintillation counting
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 280.38, ALogP 4.57, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCCCCCCCC(=O)C(O)c1cc(F)ccc1F
InChIKey: IOYJDXYAWHQASN-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Antagonist activity at CqsS receptor in Vibrio cholerae MM920 assessed as inhibition of quorum sensing regulated CAI-1 induced bioluminescence after 4 hrs by scintillation counting
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 298.37, ALogP 4.71, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): Clc1cc(Nc2ncnc3cc[nH]c23)ccc1Oc1ccccc1
InChIKey: ZXNLHZGFHDHRCO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 336.78, ALogP 5.15, HBA 4, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): Fc1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl
InChIKey: XWHJPZMQYNMSOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 354.77, ALogP 5.29, HBA 4, HBD 2, PSA 62.83, QED 0.52
Compound (SMILES): Fc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIKey: LJQVSABKPVFCTG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.77, ALogP 5.29, HBA 4, HBD 2, PSA 62.83, QED 0.52
Compound (SMILES): Clc1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl
InChIKey: AYIGALYNJFDMRN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.23, ALogP 5.8, HBA 4, HBD 2, PSA 62.83, QED 0.48
Compound (SMILES): Clc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIKey: OXAZPVDJCIJPFP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 371.23, ALogP 5.8, HBA 4, HBD 2, PSA 62.83, QED 0.48
Compound (SMILES): N#Cc1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl
InChIKey: RKUBYGFDHATQAZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.79, ALogP 5.02, HBA 5, HBD 2, PSA 86.62, QED 0.53
Compound (SMILES): N#Cc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIKey: JEQABWAFHZXXLZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 361.79, ALogP 5.02, HBA 5, HBD 2, PSA 86.62, QED 0.53
Compound (SMILES): N#Cc1ccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)cc1
InChIKey: IZUCNCXKMINXNV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.79, ALogP 5.02, HBA 5, HBD 2, PSA 86.62, QED 0.53
Compound (SMILES): FC(F)(F)c1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl
InChIKey: LVNYQEFSHJDOCT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.78, ALogP 6.17, HBA 4, HBD 2, PSA 62.83, QED 0.43
Compound (SMILES): FC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIKey: WFWGCFGIGNLAGO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.78, ALogP 6.17, HBA 4, HBD 2, PSA 62.83, QED 0.43
Compound (SMILES): FC(F)(F)Oc1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl
InChIKey: HCONVOOBXMEDII-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 420.78, ALogP 6.05, HBA 5, HBD 2, PSA 72.06, QED 0.41
Compound (SMILES): Nc1ncc(-c2cncc(NS(=O)(=O)c3ccc(F)cc3F)c2)cn1
InChIKey: SELPPEJTEZTMAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.35, ALogP 2.2, HBA 6, HBD 2, PSA 110.86, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cncc(-c3cnc(N)nc3)c2)cc1[N+](=O)[O-]
InChIKey: KYGBRZIMAJDMRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.39, ALogP 2.14, HBA 8, HBD 2, PSA 154, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cncc(-c3cnc(N)nc3)c2)cc1
InChIKey: VDYLONLMKRMLBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 341.4, ALogP 2.23, HBA 6, HBD 2, PSA 110.86, QED 0.75
Compound (SMILES): Nc1ncc(-c2cncc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cn1
InChIKey: ODWRHVHZNGAJPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.37, ALogP 1.83, HBA 8, HBD 2, PSA 154, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cncc(-c3cnc(N)nc3)c2)cc1
InChIKey: UEONHNHBDUUBHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.4, ALogP 1.93, HBA 7, HBD 2, PSA 120.09, QED 0.72
Compound (SMILES): Nc1ncc(-c2cncc(NS(=O)(=O)c3ccc4ccccc4c3)c2)cn1
InChIKey: CUIZRUBEOONHNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.43, ALogP 3.07, HBA 6, HBD 2, PSA 110.86, QED 0.57
Compound (SMILES): O=C(Nc1nnn[nH]1)c1ccc(Cn2c(C(=O)c3ccc(OC(F)(F)F)cc3)cc3ccc(C(F)(F)F)cc32)cc1
InChIKey: DWZBHPHJNHJQQU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 574.44, ALogP 5.6, HBA 7, HBD 2, PSA 114.79, QED 0.19
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1Cc1ccc(C(C)(C)C)cc1
InChIKey: JBBBCEIFHAHVTJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 587.16, ALogP 7.69, HBA 4, HBD 2, PSA 88.4, QED 0.17
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(C(C)(C)C)cc1
InChIKey: ASNLEFCYIJEHPP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 573.13, ALogP 7.63, HBA 4, HBD 2, PSA 88.4, QED 0.18
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(Cl)cc1
InChIKey: SLVCGBAXQWWREW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 551.47, ALogP 6.98, HBA 4, HBD 2, PSA 88.4, QED 0.2
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIKey: RPMDUAUHROOADT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 601.02, ALogP 7.23, HBA 5, HBD 2, PSA 97.63, QED 0.17
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(C(F)(F)F)cc1
InChIKey: PMIHQEYGXPMLJD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 585.02, ALogP 7.35, HBA 4, HBD 2, PSA 88.4, QED 0.18
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(OC(F)(F)F)c1
InChIKey: ZDDAKQIAOYLQLH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 601.02, ALogP 7.23, HBA 5, HBD 2, PSA 97.63, QED 0.17
Compound (SMILES): CCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: PVSSSRUYJKXPKM-NRFANRHFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 585.02, ALogP 7.35, HBA 4, HBD 2, PSA 88.4, QED 0.18
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(F)c1
InChIKey: VCKLKUUEQQEJHF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 535.02, ALogP 6.47, HBA 4, HBD 2, PSA 88.4, QED 0.22
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cc(Cl)cc(Cl)c1
InChIKey: QSWOAJPLPBXEMV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 585.92, ALogP 7.64, HBA 4, HBD 2, PSA 88.4, QED 0.18
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cc(C)cc(C)c1
InChIKey: YRJCEWMAXISNJN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 545.08, ALogP 6.95, HBA 4, HBD 2, PSA 88.4, QED 0.2
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(OC)c(C(F)(F)F)c1
InChIKey: HYNCRNBGXDRESJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 615.05, ALogP 7.36, HBA 5, HBD 2, PSA 97.63, QED 0.16
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LSAXTXBFQFAVON-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 619.47, ALogP 8, HBA 4, HBD 2, PSA 88.4, QED 0.17
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc2cc(OC)ccc2c1
InChIKey: FDJJIEIXVPODKX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 597.11, ALogP 7.49, HBA 5, HBD 2, PSA 97.63, QED 0.15
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc2c(c1)OCCO2
InChIKey: UGJSUBXSNTWCHH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 575.06, ALogP 6.1, HBA 6, HBD 2, PSA 106.86, QED 0.21
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cnc2ccccc2c1
InChIKey: KKMDQEATKJYGTG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 568.07, ALogP 6.88, HBA 5, HBD 2, PSA 101.29, QED 0.17
Compound (SMILES): CCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)n1
InChIKey: KCLUDGINEHWPEF-FQEVSTJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 586.01, ALogP 6.74, HBA 5, HBD 2, PSA 101.29, QED 0.19
Compound (SMILES): CCC[C@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)n1
InChIKey: KCLUDGINEHWPEF-HXUWFJFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 586.01, ALogP 6.74, HBA 5, HBD 2, PSA 101.29, QED 0.19
Compound (SMILES): CCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: JOUNALRTXWKBTD-QFIPXVFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 599.05, ALogP 7.74, HBA 4, HBD 2, PSA 88.4, QED 0.16
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: NMYGSMGORGHTCL-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP1 receptor assessed as inhibition of cAMP production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.08, ALogP 8.13, HBA 4, HBD 2, PSA 88.4, QED 0.12
Compound (SMILES): CC(C)CC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: NZZQHIRRCNCZON-QHCPKHFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 613.08, ALogP 7.99, HBA 4, HBD 2, PSA 88.4, QED 0.16
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C[C@H](CC2CC2)C(=O)c2cc3cc(Cl)ccc3n2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: YOFHXKXENHFFJZ-QHCPKHFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 597.03, ALogP 7.35, HBA 4, HBD 2, PSA 88.4, QED 0.18
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(F)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: JAEXKMRLWGRKSK-QHCPKHFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.62, ALogP 7.61, HBA 4, HBD 2, PSA 88.4, QED 0.09
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(OC)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: TVVIPGYJDALCDA-DEOSSOPVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 608.66, ALogP 7.48, HBA 5, HBD 2, PSA 97.63, QED 0.11
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(OC(F)(F)F)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: QACGRHHYUDCDSY-QHCPKHFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 662.63, ALogP 8.37, HBA 5, HBD 2, PSA 97.63, QED 0.08
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(C(F)(F)F)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: QLEJNCAOFVEXSA-QHCPKHFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 646.63, ALogP 8.49, HBA 4, HBD 2, PSA 88.4, QED 0.09
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(C)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: KEJZHFIOPOQFFU-VWLOTQADSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 592.66, ALogP 7.78, HBA 4, HBD 2, PSA 88.4, QED 0.12
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2
InChIKey: ANKZPSQIMCYPIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 overexpressed in Escherichia coli after 15 mins using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.45, ALogP 3.98, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCN(C(=O)OCC)C2
InChIKey: ZDMGIZFQKKDWAO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 overexpressed in Escherichia coli after 15 mins using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.53, ALogP 3.68, HBA 7, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccccc3)c12
InChIKey: CJDIETIPXQZFNG-BOPFTXTBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.51, ALogP 3.83, HBA 7, HBD 1, PSA 81.4, QED 0.49
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccccn3)c12
InChIKey: NBHCKIPNPMTMBA-YBEGLDIGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.49, ALogP 3.23, HBA 8, HBD 1, PSA 94.29, QED 0.49
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3cccnc3)c12
InChIKey: BPKVJPHJSQBOHD-SXGWCWSVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.49, ALogP 3.23, HBA 8, HBD 1, PSA 94.29, QED 0.49
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccncc3)c12
InChIKey: ZIARJNHBAFJNEJ-YBEGLDIGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 430.49, ALogP 3.23, HBA 8, HBD 1, PSA 94.29, QED 0.49
Compound (SMILES): Cc1nc(COc2cccc3c2c(/C=C2\C(=O)NN=C2c2snnc2C)cn3C)cs1
InChIKey: MFEMFVWTDJYUEZ-CHHVJCJISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.55, ALogP 3.6, HBA 9, HBD 1, PSA 94.29, QED 0.47
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCCN(C)C)c12
InChIKey: VQPIYYIMJWSPNF-UVTDQMKNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.5, ALogP 2.2, HBA 8, HBD 1, PSA 84.64, QED 0.63
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccccc3F)c12
InChIKey: AYAFQCFVISOVNV-YBEGLDIGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.5, ALogP 3.97, HBA 7, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3cccc(F)c3)c12
InChIKey: SMRQVKGLGMQYJP-YVLHZVERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.5, ALogP 3.97, HBA 7, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccc(F)cc3)c12
InChIKey: WINTTZLWWFFZQQ-YVLHZVERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.5, ALogP 3.97, HBA 7, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)cccc3F)c12
InChIKey: HGCPAIUDDKBYBQ-ZROIWOOFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.49, ALogP 4.11, HBA 7, HBD 1, PSA 81.4, QED 0.45
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccc(F)cc3F)c12
InChIKey: ONFGXBXETBWLEV-PXNMLYILSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.49, ALogP 4.11, HBA 7, HBD 1, PSA 81.4, QED 0.45
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)cccc3Cl)c12
InChIKey: HQJTZYJSKZBZOP-ZROIWOOFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.94, ALogP 4.63, HBA 7, HBD 1, PSA 81.4, QED 0.42
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)ccc(F)c3Cl)c12
InChIKey: CAYAPHNBHCCHDF-JYRVWZFOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.93, ALogP 4.77, HBA 7, HBD 1, PSA 81.4, QED 0.32
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)ccc(Cl)c3F)c12
InChIKey: PCKBTHSXRKJSFT-JYRVWZFOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.93, ALogP 4.77, HBA 7, HBD 1, PSA 81.4, QED 0.32
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cccnc2)c2c(OCc3ccccc3)cccc21
InChIKey: BLNRWTBAAIMQGW-MOSHPQCFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 408.46, ALogP 4.07, HBA 5, HBD 1, PSA 68.51, QED 0.51
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3ccccc3)cccc21
InChIKey: GQYFVKYIQVGETG-ATVHPVEESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 414.49, ALogP 4.13, HBA 6, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nc(C(F)(F)F)cs2)c2c(OCc3ccccc3)cccc21
InChIKey: QRWWZNRJJDWPDU-YBEGLDIGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.49, ALogP 5.15, HBA 6, HBD 1, PSA 68.51, QED 0.4
Compound (SMILES): CN(C)c1nnc(C2=NNC(=O)/C2=C\c2cn(C)c3cccc(OCc4ccccc4)c23)s1
InChIKey: VPMIBBUWIKURHZ-ATVHPVEESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.55, ALogP 3.59, HBA 8, HBD 1, PSA 84.64, QED 0.45
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cccs2)c2c(OCc3ccccc3)cccc21
InChIKey: ZDHKUEIMKDKNET-AQTBWJFISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 413.5, ALogP 4.74, HBA 5, HBD 1, PSA 55.62, QED 0.48
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3ccccc3F)cccc21
InChIKey: PSSRYQDYNCKPMM-WJDWOHSUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 432.48, ALogP 4.27, HBA 6, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3cccc(F)c3)cccc21
InChIKey: ICOFBYGBWIFPCM-BOPFTXTBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.48, ALogP 4.27, HBA 6, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3ccc(F)cc3)cccc21
InChIKey: SILSDXCCWFMXKP-BOPFTXTBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.48, ALogP 4.27, HBA 6, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): CC(Oc1cccc2c1c(/C=C1\C(=O)NN=C1c1nccs1)cn2C)c1ccccc1
InChIKey: JCHXQKZKDRYKCE-AQTBWJFISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.52, ALogP 4.69, HBA 6, HBD 1, PSA 68.51, QED 0.47
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3c(F)cccc3F)cccc21
InChIKey: XPAOOOJKWIMGKA-UVTDQMKNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.47, ALogP 4.41, HBA 6, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3c(F)cccc3Cl)cccc21
InChIKey: XSFWLDBGHUVCOR-UVTDQMKNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.93, ALogP 4.92, HBA 6, HBD 1, PSA 68.51, QED 0.42
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3cccc(F)c3F)cccc21
InChIKey: OJCSMNPIXLENHY-GDNBJRDFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.47, ALogP 4.41, HBA 6, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3cc(F)ccc3F)cccc21
InChIKey: OKIVDMQXFARIQY-YBEGLDIGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.47, ALogP 4.41, HBA 6, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3ccc(F)cc3F)cccc21
InChIKey: WLLFDOAZWSNPIY-SXGWCWSVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.47, ALogP 4.41, HBA 6, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): FC(F)(F)Oc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIKey: PEGQWGLLBPWDAS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.78, ALogP 6.05, HBA 5, HBD 2, PSA 72.06, QED 0.41
Compound (SMILES): Cc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIKey: HHAXMCRVXIYOJR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 350.81, ALogP 5.46, HBA 4, HBD 2, PSA 62.83, QED 0.51
Compound (SMILES): COc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIKey: NKUFCHJXONJOLU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.81, ALogP 5.16, HBA 5, HBD 2, PSA 72.06, QED 0.51
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIKey: QWAHCSOEUYGXDS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.8, ALogP 5.07, HBA 4, HBD 2, PSA 62.83, QED 0.52
Compound (SMILES): Clc1cc(Nc2ncnc3cc[nH]c23)ccc1OCc1ccccn1
InChIKey: SJMHQTPAHZSCGB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 351.8, ALogP 4.33, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2C)cn1
InChIKey: SZVAKAGCAKQORO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 331.38, ALogP 4.51, HBA 5, HBD 2, PSA 75.72, QED 0.58
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21
InChIKey: FXRLTQRMUHOCQN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 385.25, ALogP 5.81, HBA 5, HBD 1, PSA 51.97, QED 0.48
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: RWQIOAPAHWFTMQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.81, ALogP 6.18, HBA 5, HBD 1, PSA 51.97, QED 0.43
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21
InChIKey: QFMCOTDYFYKZNH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.81, ALogP 6.06, HBA 6, HBD 1, PSA 61.2, QED 0.41
Compound (SMILES): OCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21
InChIKey: YYNUBPUXFJKWOK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 415.28, ALogP 5.27, HBA 6, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): OCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: FLFHZVYTVPANLR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.83, ALogP 5.63, HBA 6, HBD 2, PSA 72.2, QED 0.4
Compound (SMILES): OCCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ALLOGFWHFYNGAI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.83, ALogP 5.51, HBA 7, HBD 2, PSA 81.43, QED 0.38