lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(-c4cccc(CN5Cc6ccccc6C5)c4)cc3)c2s1
InChIKey: XYMOHROKZRXUHD-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.69, ALogP 5.34, HBA 6, HBD 4, PSA 88.59, QED 0.19
Compound (SMILES): C[C@@H](NCc1ccccc1-c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
InChIKey: XNZJTBRCBWPOTP-PBBNMVCDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.7, ALogP 5.68, HBA 6, HBD 5, PSA 97.38, QED 0.14
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(-c4cccc(CNCc5ccccc5)c4)c3)c2s1
InChIKey: HXHAEKRMZXMRER-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 525.67, ALogP 5.12, HBA 6, HBD 5, PSA 97.38, QED 0.15
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: MCZWBSFGGNTCLH-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 532.49, ALogP 4.8, HBA 6, HBD 5, PSA 97.38, QED 0.18
Compound (SMILES): O=C1CC/C=C\COc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)N1
InChIKey: XDZQOHWIPBUZJT-IWQZZHSRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human His6-tagged CDK2/cyclin E expressed in baculovirus infected sf9 cells using histone H1 susbtrate in presence of [gamma32P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.43, ALogP 4.55, HBA 5, HBD 2, PSA 76.14, QED 0.57
Compound (SMILES): CN1C/C=C/CC(=O)Nc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: FWMQFPCUIRCJLI-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 385.47, ALogP 4.22, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): CN1C/C=C/CNC(=O)c2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: ZMLBTAKSSGMMME-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 3.62, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): C1=C/CNc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIKey: USIDNFXDNPBRBR-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 344.42, ALogP 4.64, HBA 5, HBD 2, PSA 59.07, QED 0.58
Compound (SMILES): C1=C/CNCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIKey: JEMMIJOETMAKME-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.45, ALogP 4.32, HBA 5, HBD 2, PSA 59.07, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: HXAGEPJTWLMFQF-OXUFSEMMSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Activity at full length human Myt1 expressed in human HEK293 cells at 10 uM after 30 mins by fluorescence polarization immunoassay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1624.78
Compound (SMILES): CC(CO)N1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: VIZWILALFKXCDP-SBNLOKMTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.34, ALogP 2.57, HBA 4, HBD 1, PSA 73.56, QED 0.9
Compound (SMILES): CC1(C)CN(C(C)(C)CO)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: AUNXFJQIWOKKCR-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 370.37, ALogP 2.96, HBA 4, HBD 1, PSA 73.56, QED 0.88
Compound (SMILES): CC(O)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: BMQFBZNTMAQKHA-SBNLOKMTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.34, ALogP 2.57, HBA 4, HBD 1, PSA 73.56, QED 0.9
Compound (SMILES): CC(CO)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: NVQOZVXQFSXRCW-MHTVFEQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 370.37, ALogP 2.82, HBA 4, HBD 1, PSA 73.56, QED 0.87
Compound (SMILES): CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(Cl)c1
InChIKey: QSWCJYNBPJKERW-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 317.78, ALogP 2.74, HBA 4, HBD 0, PSA 77.12, QED 0.86
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIKey: NVMXPYIQUOIQFV-XGFUSURGSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.44, ALogP 2.98, HBA 6, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1cccc(O)c1)c1ccccc1
InChIKey: NNGQTBXHBXQGOX-KXTWHKPSSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 351.45, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(F)c1
InChIKey: OWUBXNYDZAARSK-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 429.56, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(F)cc1
InChIKey: WBJKOECZXCEZAT-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 429.56, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: YEHQSCJHJOMNQE-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.56, ALogP 5.61, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HQZPJWKELOBFPP-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 479.56, ALogP 5.61, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1
InChIKey: YICPITLOPSRNDL-VAFBSOEGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.59, ALogP 4.9, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1cccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1
InChIKey: UMAHAUSOJHOECT-VAFBSOEGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 441.59, ALogP 4.6, HBA 4, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: CEIITISIORYLFU-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 495.56, ALogP 5.49, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZFMDGOCOLYHXIH-BZDYCCQFSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 443.51, ALogP 6.07, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(-c2ccccc2)cc1
InChIKey: MPOKUZQIPUCUNH-ZOROSQJXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.61, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc2ccccc2c1
InChIKey: XJXAUFBQLRCHSB-MJXUZWQSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.57, ALogP 6.38, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1
InChIKey: QPAUGSYVFGVSOV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 12760 nM (pChEMBL 4.889999866485596)
Descriptors: MW 255.23, ALogP 2.84, HBA 4, HBD 2, PSA 92.05, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3Cl)[nH]c2c1
InChIKey: ZBZLCLVWHXJPHL-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 273.68, ALogP 3.79, HBA 3, HBD 1, PSA 71.82, QED 0.57
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1
InChIKey: DYVWXTNYDWBPMQ-RAXLEYEMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 321.34, ALogP 0.97, HBA 4, HBD 4, PSA 112.37, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c([nH]2)C(=O)NCC/C3=C2/NC(N)=NC2=O)cc1
InChIKey: ZUTGBHKZCBYQAK-KAMYIIQDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 351.37, ALogP 0.98, HBA 5, HBD 4, PSA 121.6, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3c([nH]2)C(=O)NCC/C3=C2/NC(N)=NC2=O)cc1OC
InChIKey: FWOPNZXELLFNIM-GDNBJRDFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 381.39, ALogP 0.99, HBA 6, HBD 4, PSA 130.83, QED 0.59
Compound (SMILES): O=C1N=C(NCc2ccccc2)N/C1=C1/CCNC(=O)c2[nH]c(-c3ccccc3)cc21
InChIKey: GXWAXAUREDULKW-JZJYNLBNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 411.47, ALogP 2.8, HBA 4, HBD 4, PSA 98.38, QED 0.5
Compound (SMILES): COc1ccc(CNC2=NC(=O)/C(=C3\CCNC(=O)c4[nH]c(-c5ccccc5)cc43)N2)cc1
InChIKey: PRWHEVDDTCYVMS-UZYVYHOESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 2.81, HBA 5, HBD 4, PSA 107.61, QED 0.47
Compound (SMILES): O=C1N=C(NC2CCCCC2)N/C1=C1/CCNC(=O)c2[nH]c(-c3ccccc3)cc21
InChIKey: JSAVPOVYNKFTII-MNDPQUGUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 2.93, HBA 4, HBD 4, PSA 98.38, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IMZMUSVCAAKUIQ-YGEZULPYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosphate release at pH 6.8
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 356.33, ALogP -2.07, HBA 8, HBD 6, PSA 157.58, QED 0.36
Compound (SMILES): COC(=O)c1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: RDCDSHXCGVLPKR-YGEZULPYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosphate release at pH 6.8
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.34, ALogP -2.29, HBA 9, HBD 6, PSA 174.65, QED 0.31
Compound (SMILES): O=C(NC(=O)c1ccc(C(=O)O)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: AXPKNODHAFXHPF-BZNQNGANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosphate release at pH 6.8
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 370.31, ALogP -2.38, HBA 8, HBD 7, PSA 185.65, QED 0.3
Compound (SMILES): Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(F)cc2)n(C)c1=O
InChIKey: HYIWRGKOWKOPHN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 330.32, ALogP 0.82, HBA 6, HBD 1, PSA 78.03, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(I)cc2)n(C)c1=O
InChIKey: JJIYFRHWAJSTRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.23, ALogP 1.28, HBA 6, HBD 1, PSA 78.03, QED 0.63
Compound (SMILES): C[C@H]1Cc2c([nH]c3ccccc23)Cc2ccccc2CCN1C
InChIKey: WQPRXYGVHKQNOH-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in human HEK293 cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)Cc2ccccc2CCN1C
InChIKey: WQPRXYGVHKQNOH-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in human HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1C(=O)O
InChIKey: NUVPQYAINAPNNB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.24, HBA 2, HBD 2, PSA 56.33, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@@H]1CO
InChIKey: YGTOBHZRTULFTF-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in human HEK293 cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 320.44, ALogP 3.15, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@H]1CO
InChIKey: YGTOBHZRTULFTF-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in human HEK293 cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 320.44, ALogP 3.15, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=N)N
InChIKey: FZOZRYUHOMFSGD-VZNYXHRGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: PHCCFUCCVACRJJ-GASGPIRDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 744.85, ALogP 0.11, HBA 8, HBD 8, PSA 241.16, QED 0.12
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN
InChIKey: RYBIIIZNUPUDLJ-VZNYXHRGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 701.83, ALogP -0.26, HBA 8, HBD 9, PSA 244.86, QED 0.07
Compound (SMILES): CC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: XTZBBPTXUFEKOS-GASGPIRDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 743.87, ALogP -0.08, HBA 8, HBD 9, PSA 247.94, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCCC(N)=O
InChIKey: GZSLZCXVEDTPCH-UYEZAFAQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 814.94, ALogP -0.44, HBA 9, HBD 10, PSA 291.03, QED 0.05
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: ATUUWCUJPAPSBQ-NHQJELGKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1499.74
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: ULPJNNXJXAGIMG-NHQJELGKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1500.73
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: SLSVNWORQULLNZ-SLFMAPDHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1485.72
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: RQRQLQJKRHGHKT-JUMVBTLLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1513.77
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCCCCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: DRXJZXSTLIPEPY-AXYRKMPXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1541.82
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCCCCCCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: KYDDYALHXMGTJB-DXDCTAQJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1569.88
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCCCCCCCCCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: LZKMNGSQYPMPGT-CUTUSASXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1612.94
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCCCCCCCCCCCCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: FIFLSMXTMRGAMF-FRLRHDOFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1654.04
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CNCC3
InChIKey: CPKKJYFLHYNPER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 313.38, ALogP 2.91, HBA 4, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: MVTFOGZEVYXCCB-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 315.39, ALogP 2.36, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1F
InChIKey: SMMZIHXPNWERBO-LINSIKMZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 333.38, ALogP 2.5, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1Cl
InChIKey: LAQBVMJBEKSFBC-LINSIKMZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.84, ALogP 3.01, HBA 4, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1-c1ccccc1
InChIKey: HWQBSWZAQAPPQK-DTRWSJPISA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.49, ALogP 4.02, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): Cl.O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: KJCZEQDDQOXQPA-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 333.38, ALogP 2.5, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1cccc(Cl)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: NHRITWPBQSIUEP-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.84, ALogP 3.01, HBA 4, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: PCKCWVQYQDDZMQ-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 329.42, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: UQZMZUNENUBZET-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 383.39, ALogP 3.38, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: MFFJPGMEGQZLQR-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 345.42, ALogP 2.37, HBA 5, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): CC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: AMVHLZHQGUPEPO-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 373.47, ALogP 3.14, HBA 5, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): COCCOc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: NPRMZYIKYJINKT-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 389.47, ALogP 2.38, HBA 6, HBD 1, PSA 73.86, QED 0.77
Compound (SMILES): COCCCOc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: HUUMHLOJSSAMLE-RQBPZYBGSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 403.5, ALogP 2.77, HBA 6, HBD 1, PSA 73.86, QED 0.72
Compound (SMILES): Cl.O=S(=O)(c1ccc(F)cc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: ULOZEPUTJXMZHE-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 333.38, ALogP 2.5, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)cc1.Cl
InChIKey: KRFDMBMEMGPOQW-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 329.42, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: YNQPROHMYGZTJZ-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.37, ALogP 2.64, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cc(F)cc(F)c3)cc21
InChIKey: JJCBUVHDWHZUID-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cc(F)cc(F)c3)ccc21
InChIKey: SYRXHQFSPNRAIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)cc21
InChIKey: NRXPAGSYBBHCEW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: XWODTYJWLAAROK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)ccc21
InChIKey: YQAXDHLSWUXESO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): O=c1[nH]cnc2cccc(F)c12
InChIKey: UXEZULVIMJVIFB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 164.14, ALogP 1.06, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): O=c1[nH]cnc2cccc(Cl)c12
InChIKey: ZDPCOXNOQQRKCN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): Cc1cccc2nc[nH]c(=O)c12
InChIKey: PXDDCBOOHGDLBL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 160.18, ALogP 1.23, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): O=c1[nH]cnc2ccc(F)cc12
InChIKey: WCSMZAHKVXOYLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 164.14, ALogP 1.06, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): O=c1[nH]cnc2ccc(Cl)cc12
InChIKey: GOBVWEUSCRFCPB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): O=c1[nH]cnc2ccc(I)cc12
InChIKey: PUGXMZKDRVGIHC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.05, ALogP 1.53, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=c1[nH]cnc2ccc(O)cc12
InChIKey: QJRNXXLTDWMENM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): Cc1ccc2nc[nH]c(=O)c2c1
InChIKey: JUCDXPIFJIVICL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 160.18, ALogP 1.23, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): Nc1ccc2nc[nH]c(=O)c2c1
InChIKey: MAIZCACENPZNCN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.16, ALogP 0.51, HBA 3, HBD 2, PSA 71.77, QED 0.55
Compound (SMILES): O=c1[nH]cnc2cc(C(F)(F)F)ccc12
InChIKey: PPQZFZZPLINSJL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 214.15, ALogP 1.94, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1ccc2c(=O)[nH]cnc2c1
InChIKey: APPHSAIPZPYEGB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 160.18, ALogP 1.23, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): O=c1[nH]cnc2c(F)cccc12
InChIKey: SMHLOFQPJIEWSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 18770 nM (pChEMBL 4.730000019073486)
Descriptors: MW 164.14, ALogP 1.06, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): O=c1[nH]cnc2c(C(F)(F)F)cccc12
InChIKey: YVUGNQDFJMZZGV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.15, ALogP 1.94, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1cccc2c(=O)[nH]cnc12
InChIKey: GZRXSFZDLGKFLN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 160.18, ALogP 1.23, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): Nc1cccc2c(=O)[nH]cnc12
InChIKey: PYVNSJBGHICCFN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 161.16, ALogP 0.51, HBA 3, HBD 2, PSA 71.77, QED 0.55
Compound (SMILES): Cc1cc(C)c2nc[nH]c(=O)c2c1
InChIKey: HZRITHNUYUGNFH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 174.2, ALogP 1.54, HBA 2, HBD 1, PSA 45.75, QED 0.66
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)[nH]1
InChIKey: FPZUXPTZQQJFTO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 178.17, ALogP 1.37, HBA 2, HBD 1, PSA 45.75, QED 0.66
Compound (SMILES): Cc1nc2cccc(C)c2c(=O)[nH]1
InChIKey: ROBRIOBWJIBWRF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 174.2, ALogP 1.54, HBA 2, HBD 1, PSA 45.75, QED 0.66
Compound (SMILES): Cc1cc(C)c2nc(C)[nH]c(=O)c2c1
InChIKey: OWDDZTAFUFXSFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 188.23, ALogP 1.85, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): Cc1nc2c(Cl)cccc2c(=O)[nH]1
InChIKey: KEGYAYOQTQMORC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 194.62, ALogP 1.88, HBA 2, HBD 1, PSA 45.75, QED 0.7
Compound (SMILES): Cc1nc2c(N)cccc2c(=O)[nH]1
InChIKey: XBMZQMYLSDNXHE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 175.19, ALogP 0.81, HBA 3, HBD 2, PSA 71.77, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CNC(=O)CC(=O)NCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: KRXOIIFAQMSSRK-NHQJELGKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1585.79
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CNC(=O)CCC(=O)NCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: YPWIQUIIJUYFAF-JUMVBTLLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1599.82
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CNC(=O)CCCC(=O)NCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: FCOLPWCLVLGFLX-RVMQREKESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1613.85
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)C[C@H](NC(=O)CCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: ARTXPBGRIIABDM-QUUDREPISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 2000.3
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CC(CC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C)NC(=O)CCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: LRSGSEDMUZQVFP-OAWCADRNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 2014.32
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CNC(=O)C[C@H](NC(=O)CCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: NXFNBOOFOKGEFL-OQXDTDKJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 2114.4