lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(C#N)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: VIELBMANUAJYQU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.48, ALogP 3.86, HBA 6, HBD 2, PSA 78.56, QED 0.55
Compound (SMILES): Cc1cc2c(F)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: RCAIYBPWDMSCDT-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.46, ALogP 4.13, HBA 5, HBD 2, PSA 54.77, QED 0.55
Compound (SMILES): Cc1cc2c(Cl)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: CMGHBJGVIZELJX-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.92, ALogP 4.64, HBA 5, HBD 2, PSA 54.77, QED 0.52
Compound (SMILES): Cc1cc2c(C(F)(F)F)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: WXZVZOXJPLJYPB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 3912 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.47, ALogP 5.01, HBA 5, HBD 2, PSA 54.77, QED 0.47
Compound (SMILES): Cc1cc2c(C(=O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: KXNUKESNHXXSCU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.48, ALogP 3.68, HBA 6, HBD 3, PSA 92.07, QED 0.46
Compound (SMILES): Cc1cc2c(-c3nnn[nH]3)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: QYBPGHMDCTUFOJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.51, ALogP 3.17, HBA 8, HBD 3, PSA 109.23, QED 0.39
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: JYYSDZNVELJCGG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.5, ALogP 3.09, HBA 6, HBD 3, PSA 97.86, QED 0.47
Compound (SMILES): CNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: DXOUBXJQSUHERC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 426.52, ALogP 3.35, HBA 6, HBD 3, PSA 83.87, QED 0.46
Compound (SMILES): Cc1cc2c(C(=O)N(C)C)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: IZBMPTNDOVKEFC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.55, ALogP 3.69, HBA 6, HBD 2, PSA 75.08, QED 0.5
Compound (SMILES): Cc1cc2c(C(=O)NC(C)C)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: SACSCBRIWBCUJD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 4832 nM (pChEMBL 5.320000171661377)
Descriptors: MW 454.58, ALogP 4.12, HBA 6, HBD 3, PSA 83.87, QED 0.41
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: KUEIHNZYDWMRGR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.51, ALogP 4.32, HBA 5, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCNC2
InChIKey: AGBZAQXMDMZADS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.5, ALogP 3.09, HBA 6, HBD 3, PSA 97.86, QED 0.47
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: RDALZZCKQFLGJP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.48, ALogP 3.51, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCOC2
InChIKey: QXVPIMJPDBDVJS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.48, ALogP 3.51, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: RPVDFHPBGBMWID-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.45, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QXAZYKBUUHKHCE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.48, ALogP 4.87, HBA 4, HBD 1, PSA 74.47, QED 0.53
Compound (SMILES): CCc1cc2c(cc1-c1cn[nH]c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BUHLWVQDHMLTPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: JINIKYUAUCGQAS-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BMWIOANJDKPITJ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 381.44, ALogP 5.13, HBA 4, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QKYONSSKLFQUAK-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 381.44, ALogP 4.26, HBA 4, HBD 2, PSA 98.22, QED 0.54
Compound (SMILES): CCc1cc2c(cc1-c1ccncc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IVUXRXIUHJUOGX-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds.
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 391.47, ALogP 5.53, HBA 3, HBD 1, PSA 69.54, QED 0.49
Compound (SMILES): CCc1cc2c(cc1-c1cncnc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FFYSPCYXAGHVFZ-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds.
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 392.46, ALogP 4.93, HBA 4, HBD 1, PSA 82.43, QED 0.52
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LSTKGNJVVPYVIX-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.59, ALogP 5, HBA 4, HBD 1, PSA 63.13, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCNCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QOOBZTFFJGMTCR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to ALK (unknown origin) using TK as substrate incubated for 1 hr in presence of ATP by HTRF analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 398.51, ALogP 3.88, HBA 4, HBD 2, PSA 71.92, QED 0.69
Compound (SMILES): CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: VYUPBBUIPPRDHY-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.54, ALogP 4.22, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Cl)c(Cl)c1
InChIKey: XXFROCWQLIFAOZ-UHFFFAOYSA-N
Target: Penicillin-binding protein 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q53729
Assay: Inhibition of Staphylococcus aureus PBP2 transglycosylase activity after 30 mins by continous fluorescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 379.36, ALogP 5.53, HBA 3, HBD 1, PSA 30.95, QED 0.59
Compound (SMILES): Nc1nc(CNC(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cs1
InChIKey: LXRVEDZSEUTBTI-CEWLAPEOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.55, ALogP 3.05, HBA 6, HBD 4, PSA 100.27, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1
InChIKey: QGVXSCKXMINZKP-ISJGIBHGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.58, ALogP 3.5, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCC2(CCOC2=O)CC1
InChIKey: XLZXWDOHDWIAJA-RBZQAINGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 448.56, ALogP 3.25, HBA 5, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): CC1(C)CC2(CCN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)CC2)C(=O)O1
InChIKey: ZXBAVROPOWOIGN-ISJGIBHGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 476.62, ALogP 4.03, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CCS(=O)(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1
InChIKey: CWBGLSKJFPRUNU-ICDZXHCJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 470.64, ALogP 3.12, HBA 5, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)C[C@@H]21
InChIKey: SDPATRJYTSCCAP-NCIBGLJCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H]2CN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)C[C@@H]21
InChIKey: SDPATRJYTSCCAP-JXQUOSBXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1C[C@@H]2[C@H](C1)[C@H]2c1nnco1
InChIKey: XIZLMQMPAXXTME-ZJCHSKCTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 444.54, ALogP 2.95, HBA 6, HBD 2, PSA 91.49, QED 0.61
Compound (SMILES): CCc1nnc([C@H]2[C@@H]3CN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)C[C@@H]32)o1
InChIKey: SITVNOYPJIHALW-FMZFGDPQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 472.59, ALogP 3.51, HBA 6, HBD 2, PSA 91.49, QED 0.55
Compound (SMILES): Cn1nnc([C@H]2[C@@H]3CN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)C[C@@H]32)n1
InChIKey: WHNAPNLSRNYPOS-ZJCHSKCTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 458.57, ALogP 2.09, HBA 7, HBD 2, PSA 96.17, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)C1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-NKYQPBCASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1ccoc1
InChIKey: CDFMVMDCZRHFPF-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 234.28, ALogP 2.87, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc[nH]1
InChIKey: YABCYWQDIKJEOG-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 226.24, ALogP 2.14, HBA 2, HBD 3, PSA 73.57, QED 0.63
Compound (SMILES): CSc1sc(NC(=O)C=C(C)C)nc1C
InChIKey: DJNORLXEIXLXQE-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 242.37, ALogP 3.08, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(Oc1ccccc1)N(Nc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: YVUCBVLBCSCUEE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production incubated for 15 mins post interleukin-1beta challenge for 72 hrs by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 3.9, HBA 5, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): Cc1ccc(OC(=O)N(Nc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DRFBBOCVKCCSCK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production incubated for 15 mins post interleukin-1beta challenge for 72 hrs by RP-HPLC analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 396.47, ALogP 4.52, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: HWHIIBDYAQVNLE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production incubated for 15 mins post interleukin-1beta challenge for 72 hrs by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 5.79, HBA 6, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): COc1ccccc1OC(=O)N(Nc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: RXEDKUYJNGCQJE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production incubated for 15 mins post interleukin-1beta challenge for 72 hrs by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 4.22, HBA 6, HBD 1, PSA 84.94, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccccc2OC)cc1
InChIKey: ZQUXMBZWIDYSOY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.47, ALogP 3.92, HBA 7, HBD 1, PSA 94.17, QED 0.57
Compound (SMILES): CCc1ccc(OC(=O)N(Nc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: RVPHILLSHMPXJC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production incubated for 15 mins post interleukin-1beta challenge for 72 hrs by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4.47, HBA 6, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): CCOc1ccc(OC(=O)N(Nc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: GHBROVGRPKDFKC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production incubated for 15 mins post interleukin-1beta challenge for 72 hrs by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 4.31, HBA 7, HBD 1, PSA 94.17, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: BNWICJQXSUBMPV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production incubated for 15 mins post interleukin-1beta challenge for 72 hrs by RP-HPLC analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 490.54, ALogP 5.7, HBA 7, HBD 1, PSA 94.17, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: BMTQTIXCIMFTIQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production incubated for 15 mins post interleukin-1beta challenge for 72 hrs by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.56, ALogP 5.49, HBA 7, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccc3c(c2)CCC3)cc1
InChIKey: DAWFRGFGIAQWKS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production incubated for 15 mins post interleukin-1beta challenge for 72 hrs by RP-HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.51, ALogP 4.4, HBA 6, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: MIAUXSUODLASLJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production incubated for 15 mins post interleukin-1beta challenge for 72 hrs by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.65, ALogP 6.78, HBA 6, HBD 1, PSA 84.94, QED 0.25
Compound (SMILES): CCNS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: WTXUEWBMMOZJLH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 588.37, ALogP 4.47, HBA 5, HBD 4, PSA 122.55, QED 0.28
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc(F)c(NS(N)(=O)=O)c1
InChIKey: ZCFABNOAWPFFLB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 578.31, ALogP 3.96, HBA 5, HBD 4, PSA 136.54, QED 0.32
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc(F)c(NS(N)(=O)=O)c1F
InChIKey: ZWKCGNHGOKXIKT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 596.3, ALogP 4.1, HBA 5, HBD 4, PSA 136.54, QED 0.24
Compound (SMILES): Cc1ccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)cc1NS(N)(=O)=O
InChIKey: SHMYKQKBTAYGMS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 574.35, ALogP 4.13, HBA 5, HBD 4, PSA 136.54, QED 0.31
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc(Cl)c(NS(N)(=O)=O)c1
InChIKey: IADNYUSYAXNDTD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 594.77, ALogP 4.47, HBA 5, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): COc1ccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)cc1NS(N)(=O)=O
InChIKey: ULYDIYGPZZDQIG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 590.35, ALogP 3.83, HBA 6, HBD 4, PSA 145.77, QED 0.29
Compound (SMILES): CCOc1ccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)cc1NS(N)(=O)=O
InChIKey: IZRZWLKNGORGAY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 604.37, ALogP 4.22, HBA 6, HBD 4, PSA 145.77, QED 0.27
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc2c(c1)N(S(N)(=O)=O)CCO2
InChIKey: ZCFDLWBHRWQWGA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 602.36, ALogP 3.61, HBA 6, HBD 3, PSA 136.98, QED 0.37
Compound (SMILES): Cc1c(NS(N)(=O)=O)cccc1Oc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIKey: RGQQYUZZAVOEFH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 574.35, ALogP 4.13, HBA 5, HBD 4, PSA 136.54, QED 0.31
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NS(N)(=O)=O)c1Cl
InChIKey: SPLFQDSWYQVQLH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 594.77, ALogP 4.47, HBA 5, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NS(N)(=O)=O)c1Br
InChIKey: OTSQORVTZJXEFY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 639.22, ALogP 4.58, HBA 5, HBD 4, PSA 136.54, QED 0.28
Compound (SMILES): Cc1ccc(NS(N)(=O)=O)cc1Oc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIKey: LFOGMNQEXBWVDJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 574.35, ALogP 4.13, HBA 5, HBD 4, PSA 136.54, QED 0.31
Compound (SMILES): COc1cc(NS(N)(=O)=O)cc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: QAVGMZXXEADAAT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 590.35, ALogP 3.83, HBA 6, HBD 4, PSA 145.77, QED 0.29
Compound (SMILES): CN(C)c1ccc2nc3c(C(=O)O)cc(=O)c(O)c-3oc2c1.Cl
InChIKey: AQSOTOUQTVJNMY-UHFFFAOYSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54908
Assay: Inhibition of mouse DKK1 assessed as inhibition of DKK1-alkaline phophatase binding to LRP5 transfected in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.27, ALogP 1.76, HBA 6, HBD 2, PSA 103.87, QED 0.69
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: BLDRZOKSSGFKEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 474.64, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LKXXVFHPJYDIBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.64, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cnn(C)c2)CC1
InChIKey: JOXBOGQPSLSFIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 460.64, ALogP 3.49, HBA 6, HBD 0, PSA 67.67, QED 0.54
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: KIDWAXFQMIFGTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.67, ALogP 5.07, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1
InChIKey: HGUWLKIMYDVIHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 474.67, ALogP 3.66, HBA 6, HBD 0, PSA 67.67, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CC1CC1)C1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIKey: XIPPMBYEJXCYMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.66, ALogP 5.44, HBA 4, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3-c3ccccc3)CC2)cn1
InChIKey: GGDBGNYGXSSSQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 494.66, ALogP 4.03, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): Cn1cc(S(=O)(=O)NC2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1
InChIKey: HQWHTQMBSLUFIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 5555 nM (pChEMBL 5.25)
Descriptors: MW 420.58, ALogP 2.54, HBA 6, HBD 1, PSA 76.46, QED 0.74
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O
InChIKey: APRUHIYSPZMKAG-VIZOYTHASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Time dependent inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate measured every 30 secs by Morrison and Walsh plot analysis
Measurement: Ki = 151.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.49, ALogP 5.1, HBA 6, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O
InChIKey: LEFFXTVNSKTXIC-VIZOYTHASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 to 60 mins by Lineweaver-Burk and Dixon plot analysis
Measurement: Ki = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.48, ALogP 5.52, HBA 6, HBD 4, PSA 111.13, QED 0.39
Compound (SMILES): COc1c2c(cc3c1C[C@H](c1ccc(O)cc1O)CO3)OC(C)(C)C=C2
InChIKey: FLKVRTIAGSMQLN-LBPRGKRZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Time dependent inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate measured every 30 secs by Morrison and Walsh plot analysis
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 354.4, ALogP 4.01, HBA 5, HBD 2, PSA 68.15, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C2(O)COc3cc(O)cc(O)c3C2=O)c1O
InChIKey: QHDOCZYXDGGPOQ-VIZOYTHASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 to 60 mins by Lineweaver-Burk and Dixon plot analysis
Measurement: Ki = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 440.49, ALogP 4.21, HBA 7, HBD 5, PSA 127.45, QED 0.43
Compound (SMILES): COc1cc(O)ccc1C1COc2cc3c(c(O)c2C1=O)C=CC(C)(C)O3
InChIKey: DEAALMVARRZSEY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 to 60 mins by Lineweaver-Burk and Dixon plot analysis
Measurement: Ki = 56670 nM (pChEMBL 4.25)
Descriptors: MW 368.39, ALogP 3.65, HBA 6, HBD 2, PSA 85.22, QED 0.84
Compound (SMILES): CCOC(=O)CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VXOSHKVRVDJROE-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]propionyl-pNPY from NPY1R in HEL cells after 60 to 90 mins by flow cytometric analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 616.72, ALogP 2.67, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): [N-]=[N+]=Nc1ccc(-n2cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c3ccccc3)c3ccccc3)C(=O)NCc3ccc(O)cc3)nn2)cc1
InChIKey: WAOGXRNMPWEBGZ-JGCGQSQUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 714.79, ALogP 4.44, HBA 8, HBD 6, PSA 237.41, QED 0.02
Compound (SMILES): N/C(=N/C(=O)NCc1cn(-c2ccc(N)cc2)nn1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: JWCYTMCTVWVWLY-RYWNGCACSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 688.79, ALogP 3.08, HBA 8, HBD 7, PSA 214.67, QED 0.04
Compound (SMILES): N/C(=N/C(=O)NCc1cn(-c2ccccc2)nn1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: VJDQAKNTRHZQKR-RYWNGCACSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 673.78, ALogP 3.5, HBA 7, HBD 6, PSA 188.65, QED 0.06
Compound (SMILES): O=C(O)C(F)(F)F.[N-]=[N+]=Nc1cccc(-n2cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c3ccccc3)c3ccccc3)C(=O)NCc3ccc(O)cc3)nn2)c1
InChIKey: OBFHGJCVJBWIBK-RYWNGCACSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 714.79, ALogP 4.44, HBA 8, HBD 6, PSA 237.41, QED 0.02
Compound (SMILES): CN(Cc1cn(-c2ccccc2)nn1)C(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: REUYRIXDFXFWFH-MGDILKBHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 687.81, ALogP 3.84, HBA 7, HBD 5, PSA 179.86, QED 0.07
Compound (SMILES): Cn1cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: SSJHOWOSZWKADG-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 10 secs by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 611.71, ALogP 2.05, HBA 7, HBD 6, PSA 188.65, QED 0.08
Compound (SMILES): NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YCHTXLUGNXQPOD-KHZPMNTOSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK136 from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 559.67, ALogP 1.68, HBA 5, HBD 7, PSA 183.96, QED 0.09
Compound (SMILES): CCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIMBZVXBNYSXHR-KFSCGDPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 10 secs by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CN(Cc1cn(-c2ccc(-n3cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c4ccccc4)c4ccccc4)C(=O)NCc4ccc(O)cc4)nn3)cc2)nn1)c1ccncc1
InChIKey: SVQXTXYPCBUWHM-VQJSHJPSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1R (unknown origin)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 860.98, ALogP 4.11, HBA 12, HBD 6, PSA 235.49, QED 0.04
Compound (SMILES): [3H]CC([3H])C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VQHNWOOVOKYJNL-MKLILLOJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY1R in human SK-N-MC cells after 90 mins
Measurement: Kd = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: HPZNBAUGMBRUCO-GDLZYMKVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY1R in human SK-N-MC cells by liquid scintillation counting assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 643.79, ALogP 3.03, HBA 5, HBD 7, PSA 187.04, QED 0.07
Compound (SMILES): CCOC(=O)C(NC(=O)CN[C@H]1CCCc2sccc21)C(=O)OCC
InChIKey: TZNYFLBKNUDWRC-LBPRGKRZSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) using 14C-ADP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 61740 nM (pChEMBL 4.210000038146973)
Descriptors: MW 368.46, ALogP 1.33, HBA 7, HBD 2, PSA 93.73, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H](N)CCN
InChIKey: QZGKAIDLGNZEGE-KRWDZBQOSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) using 14C-ADP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 313.53, ALogP 3.48, HBA 3, HBD 3, PSA 81.14, QED 0.38
Compound (SMILES): CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCCCC[C@H](NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIKey: SMJQLMKAMVRRHN-HNNXBMFYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) using 14C-ADP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 626.51, ALogP 1.28, HBA 7, HBD 5, PSA 182.21, QED 0.12
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIKey: ZSDDKJNSRHOOHU-UHFFFAOYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) using 14C-ADP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 612.77, ALogP 9.21, HBA 6, HBD 2, PSA 110.93, QED 0.08
Compound (SMILES): CCCOc1ccc(C(=O)OCCN(CC)CC)cc1NS(=O)(=O)/C=C/c1ccccc1
InChIKey: JRVDSTNSNFIQIE-NBVRZTHBSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) using 14C-ADP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 460.6, ALogP 4.39, HBA 6, HBD 1, PSA 84.94, QED 0.45
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C)C(C)C
InChIKey: KXLTVOXICLVVFD-OQWKOXFXSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) using 14C-ADP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 743.87, ALogP -1.8, HBA 10, HBD 12, PSA 305.64, QED 0.04
Compound (SMILES): CC(NCCCCCO)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: CSKOFFIAJSYKGK-UHFFFAOYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) using 14C-ADP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 419.57, ALogP 5.66, HBA 4, HBD 2, PSA 50.72, QED 0.35
Compound (SMILES): CCOC(=O)C[C@@H](CC(=O)NCCN[C@H](C)c1ccc(O)c(C(=O)OC)c1)OC(C)=O
InChIKey: AXSSINFEKOKHJN-CZUORRHYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) using 14C-ADP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 438.48, ALogP 1.22, HBA 9, HBD 3, PSA 140.26, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)OC
InChIKey: UFSYQYJZUFEOEN-UIOOFZCWSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) using 14C-ADP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 526.81, ALogP 4.87, HBA 6, HBD 4, PSA 136.54, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C1
InChIKey: AGZXCSVUZRAJTQ-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 423.47, ALogP 3.85, HBA 5, HBD 2, PSA 84.14, QED 0.67
Compound (SMILES): C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIKey: HSUUGZJTCCXKGS-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 441.46, ALogP 3.99, HBA 5, HBD 2, PSA 84.14, QED 0.64
Compound (SMILES): Nc1ccc(C2CCCCC2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: UOMHIBLQLFRGHE-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 394.52, ALogP 3.29, HBA 6, HBD 3, PSA 110.16, QED 0.73
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XHGQFRKDGWOOTC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.57, ALogP 4.9, HBA 5, HBD 1, PSA 77.71, QED 0.47
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: YLJPQGVBJWZONC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42