lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3cnccn3)cc(N3CCc4ccccc4C3)n2)n1
InChIKey: CRGTXSAUQFYFSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.47, ALogP 3.38, HBA 8, HBD 1, PSA 84.65, QED 0.56
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3nccs3)cc(N3CCc4ccccc4C3)n2)n1
InChIKey: OQMYLASDAPUQRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 403.52, ALogP 4.04, HBA 8, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC(F)(F)F)cc(-n3cccn3)n2)n1
InChIKey: HOHGICFLPPFDMU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 337.31, ALogP 2.44, HBA 7, HBD 1, PSA 73.45, QED 0.79
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3ccccn3)cc(-n3cccn3)n2)n1
InChIKey: CNOYBTGZJIXBKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 332.37, ALogP 2.6, HBA 8, HBD 1, PSA 86.34, QED 0.62
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3cnccn3)cc(-n3cccn3)n2)n1
InChIKey: CVVQFVJXZSWYML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 333.36, ALogP 2, HBA 9, HBD 1, PSA 99.23, QED 0.61
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)NC3CCN(C(=O)CCN)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: RKMSOKDZVVQBKW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 544.62, ALogP 2.3, HBA 8, HBD 6, PSA 206.52, QED 0.16
Compound (SMILES): CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIKey: JYIWELIWYZVXHB-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5R expressed in HEK293T cells assessed as [35S]GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.52, ALogP 5.85, HBA 6, HBD 3, PSA 114.9, QED 0.23
Compound (SMILES): CCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIKey: HUMSNEXMXSTWBK-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5R expressed in HEK293T cells assessed as [35S]GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 511.5, ALogP 5.25, HBA 7, HBD 3, PSA 127.79, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: UXHCWAFKEGDQEH-JESRAXDDSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3494.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: QUQZXMFDRHLXTF-HBXFPQPYSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 3524.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MIPNALYNRMMYFE-HBXFPQPYSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 3509.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: PVVANYYBZJJHMT-SPOITFHPSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 3536.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RFFRERQAKOWDMH-HBXFPQPYSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 3506.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FTEBEHTUXBXWJY-HBXFPQPYSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3491.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C
InChIKey: QRKNBHUMZUSCEW-SPOITFHPSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 3518.05
Compound (SMILES): C=CCCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: XDRXREAVYIGBRF-DZMFEONQSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 3546.1
Compound (SMILES): C=CCCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@](C)(CCCC=C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: GVLPHGMSIZSOAN-DZMFEONQSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 3531.09
Compound (SMILES): C=CCCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@](C)(CCCC=C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: RRJLXOHDPYKVSZ-NKVGBDLCSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 3557.17
Compound (SMILES): C=CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WBXTUKIHJSAMNB-UJPVQSEYSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 3544.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCCC/C=C\CCCC[C@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YAVJPQSJCVVIRR-GCRUUAKESA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 3546.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(C)CCCC/C=C\CCCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FIRKJCSBLJUSKS-ZOJSJWDJSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 3531.09
Compound (SMILES): COc1ccc(-c2cc3c(-c4ccccc4)c[nH]c3cn2)cc1
InChIKey: NRWDVGMKXBBPDL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by HPLC analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 300.36, ALogP 4.91, HBA 2, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): Oc1ccc(-c2cc3c(-c4ccccc4)c[nH]c3cn2)cc1
InChIKey: YTKUKDSLYSOARN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by HPLC analysis
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 286.33, ALogP 4.6, HBA 2, HBD 2, PSA 48.91, QED 0.57
Compound (SMILES): c1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1
InChIKey: JXEPUZVUZPLZMS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 270.34, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1
InChIKey: GGLHWAFNWWVJAK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 300.36, ALogP 4.91, HBA 2, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1
InChIKey: ITYLGQGHVRSNFQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 286.33, ALogP 4.6, HBA 2, HBD 2, PSA 48.91, QED 0.57
Compound (SMILES): COc1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIKey: STKAGUZBSAFKTA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 300.36, ALogP 4.91, HBA 2, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): Oc1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIKey: ITYVMPQOIASLBW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 286.33, ALogP 4.6, HBA 2, HBD 2, PSA 48.91, QED 0.57
Compound (SMILES): COc1ccccc1-c1cnc2[nH]cc(-c3ccccc3)c2c1
InChIKey: WLSORYWMNHIFJW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 300.36, ALogP 4.91, HBA 2, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): Oc1ccccc1-c1cnc2[nH]cc(-c3ccccc3)c2c1
InChIKey: CDOBVHIGUHJGGX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.33, ALogP 4.6, HBA 2, HBD 2, PSA 48.91, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c(OC)c1
InChIKey: BBRDOLSLQNRECU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 330.39, ALogP 4.91, HBA 3, HBD 1, PSA 47.14, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1OC
InChIKey: PTKRZXHHLCHSFE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 330.39, ALogP 4.91, HBA 3, HBD 1, PSA 47.14, QED 0.58
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1O
InChIKey: OVGOMELIPUOQHV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.48
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)cc4)c3c2)cc1
InChIKey: YZCFLKRLDGCOPV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 330.39, ALogP 4.91, HBA 3, HBD 1, PSA 47.14, QED 0.58
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(OC)cc4OC)cc23)cc1
InChIKey: KFDRCCYTVOCUEC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.41, ALogP 4.92, HBA 4, HBD 1, PSA 56.37, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(OC)c(OC)c4)cc23)cc1
InChIKey: PWZJUYIUSIUYGS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 360.41, ALogP 4.92, HBA 4, HBD 1, PSA 56.37, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c(OC)c1
InChIKey: RYIPFFFNGKQOMG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 390.44, ALogP 4.93, HBA 5, HBD 1, PSA 65.6, QED 0.51
Compound (SMILES): COc1ccc(OC)c(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c1
InChIKey: PGGSIXVEVLPEAI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 390.44, ALogP 4.93, HBA 5, HBD 1, PSA 65.6, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1OC
InChIKey: BAQPWVGCKOCBIN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 57780 nM (pChEMBL 4.239999771118164)
Descriptors: MW 390.44, ALogP 4.93, HBA 5, HBD 1, PSA 65.6, QED 0.51
Compound (SMILES): COc1cccc(-c2cnc3[nH]cc(-c4cccc(OC)c4)c3c2)c1
InChIKey: JYAKTORKVLZNJK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 14630 nM (pChEMBL 4.829999923706055)
Descriptors: MW 330.39, ALogP 4.91, HBA 3, HBD 1, PSA 47.14, QED 0.58
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: UUIPRATXTHJYHH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Competitive inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using ATP as substrate by Michaelis-Menten plot analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): Oc1ccc(-c2c[nH]c3ncc(-c4ccc(O)cc4O)cc23)cc1
InChIKey: VNTOQBAQMDFXQE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Competitive inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using ATP as substrate by Michaelis-Menten plot analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 318.33, ALogP 4.01, HBA 4, HBD 4, PSA 89.37, QED 0.45
Compound (SMILES): Oc1ccc(-c2c[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: HBCKPNCVCXUSEU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Competitive inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using ATP as substrate by Michaelis-Menten plot analysis
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 318.33, ALogP 4.01, HBA 4, HBD 4, PSA 89.37, QED 0.42
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)c(O)c1
InChIKey: DCIOFUJXGPQSRS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Competitive inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using ATP as substrate by Michaelis-Menten plot analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 334.33, ALogP 3.72, HBA 5, HBD 5, PSA 109.6, QED 0.36
Compound (SMILES): Oc1ccc(O)c(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)c1
InChIKey: BIAXUZOPKUTHPY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Competitive inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using ATP as substrate by Michaelis-Menten plot analysis
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.33, ALogP 3.72, HBA 5, HBD 5, PSA 109.6, QED 0.28
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)cc1O
InChIKey: CJTAMMDFIMBFDQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Competitive inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using ATP as substrate by Michaelis-Menten plot analysis
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 334.33, ALogP 3.72, HBA 5, HBD 5, PSA 109.6, QED 0.36
Compound (SMILES): Oc1cccc(-c2cnc3[nH]cc(-c4cccc(O)c4)c3c2)c1
InChIKey: MACHJSMEPKMVPA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c(O)c1
InChIKey: PAHLFLUAFODUJL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc3nc(N)nc(N)n3)c2c1
InChIKey: YRQBNFDRSZQBNL-UHFFFAOYSA-N
Target: Muscleblind-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR56
Assay: Binding affinity to MBNL1 (unknown origin) (1 to 272 residues) assessed as dissociation constant
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.92, ALogP 3.7, HBA 9, HBD 4, PSA 136.89, QED 0.24
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(Cl)s2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: CULMUKSEFZTUGJ-FDIQVDDWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 527.07, ALogP 2.45, HBA 12, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c2n1
InChIKey: JRAHGLNTLSHYGH-CXZHUBDXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 494.52, ALogP 0.97, HBA 11, HBD 5, PSA 149.44, QED 0.24
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@@H]3O)c2n1
InChIKey: VSUYQYJCUQYWIB-QIIUYWKJSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 538.58, ALogP 0.98, HBA 12, HBD 5, PSA 158.67, QED 0.19
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: JRAHGLNTLSHYGH-BMCBOHOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 494.52, ALogP 0.97, HBA 11, HBD 5, PSA 149.44, QED 0.24
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H]3F)c2n1
InChIKey: JLYCDVDEIUIVQR-VQGFLVHSSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.52, ALogP 1.95, HBA 10, HBD 4, PSA 129.21, QED 0.29
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@H]3F)c2n1
InChIKey: ADSXXBQAMBPANE-DFTGYOLMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 540.57, ALogP 1.96, HBA 11, HBD 4, PSA 138.44, QED 0.22
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C=C[C@@H](O)[C@H]3O)c2n1
InChIKey: JMLLYABYZDIYPB-BTNRLSLSSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 460.51, ALogP 2.8, HBA 9, HBD 3, PSA 108.98, QED 0.28
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](F)[C@@H](O)[C@H]3O)c2n1
InChIKey: PYVGFJFYDCNFII-FJPIFFLYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 480.52, ALogP 2.97, HBA 9, HBD 3, PSA 108.98, QED 0.35
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(F)CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HHSABBPRSZCGQD-HRXYOTLZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 554.6, ALogP 2.35, HBA 11, HBD 4, PSA 138.44, QED 0.21
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1
InChIKey: LRKGITSWWQRFTN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.91, ALogP 4.01, HBA 9, HBD 2, PSA 115.33, QED 0.43
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)c2cc1OC
InChIKey: VWQXQDDNEBTKBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 422.89, ALogP 3.29, HBA 7, HBD 1, PSA 93.65, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1
InChIKey: CNFFTMQETFKKJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 406.85, ALogP 3.01, HBA 7, HBD 1, PSA 93.65, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nc(Cl)nc3ccccc23)cc1
InChIKey: XCLKELFJEWWGJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.84, ALogP 3.28, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(S(C)(=O)=O)cc3)c2cc1OC
InChIKey: HPMSJOFQAVARBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 393.85, ALogP 3.45, HBA 7, HBD 1, PSA 90.41, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1
InChIKey: GPZMKVAISVYZBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.81, ALogP 3.16, HBA 7, HBD 1, PSA 90.41, QED 0.7
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(S(N)(=O)=O)cc3)c2cc1OC
InChIKey: WDJAHURGRNMJIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 394.84, ALogP 2.69, HBA 7, HBD 2, PSA 116.43, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1
InChIKey: HOPOBKDALJITRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 378.8, ALogP 2.4, HBA 7, HBD 2, PSA 116.43, QED 0.67
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(N(C)C)cc3)c2cc1OC
InChIKey: GXBRQSCEZSXJAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 358.83, ALogP 4.11, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): CN(C)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1
InChIKey: VIRNXBLBYJOYLS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.79, ALogP 3.82, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)cc1
InChIKey: ICNWLCWFTRGJDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 408.87, ALogP 2.95, HBA 7, HBD 2, PSA 102.44, QED 0.6
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: GADDOFDYJUJMFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.56
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)c2cc1OC
InChIKey: MCQXWAMDONSPKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.82, ALogP 3.29, HBA 7, HBD 2, PSA 110.64, QED 0.5
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(C(=O)O)cc3)c2cc1OC
InChIKey: NACIGFLMPZHXQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.77, ALogP 3.74, HBA 6, HBD 2, PSA 93.57, QED 0.67
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(C(N)=O)cc3)c2cc1OC
InChIKey: RLPIYJHRUPAEHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.79, ALogP 3.14, HBA 6, HBD 2, PSA 99.36, QED 0.68
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(NC(C)=O)cc3)c2cc1OC
InChIKey: VNYZZTPLJQZDID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.81, ALogP 4, HBA 6, HBD 2, PSA 85.37, QED 0.66
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccncc1
InChIKey: PIMKIYSZKZIKMQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.46, ALogP 2.95, HBA 5, HBD 2, PSA 107.24, QED 0.39
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1)Nc1ccncc1
InChIKey: DVFKGLYSNYZMOO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 426.5, ALogP 1.67, HBA 6, HBD 2, PSA 119.71, QED 0.42
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2cccnc2)cc1)Nc1ccncc1
InChIKey: NNELADUJXNDUKA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.44, ALogP 2.35, HBA 6, HBD 2, PSA 120.13, QED 0.39
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)Nc1ccncc1
InChIKey: ASKVVJPLGDLWDQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 477.55, ALogP 2.18, HBA 8, HBD 2, PSA 132.6, QED 0.31
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)Nc1ccncc1
InChIKey: LBCFMUZZSLJNDC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.44, ALogP 3.23, HBA 5, HBD 2, PSA 107.24, QED 0.37
Compound (SMILES): COc1ccc(C(=O)N/N=C(C)/C(Cl)=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MVMAOSYUKDXULB-VEIYUHFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 423.88, ALogP 2.11, HBA 7, HBD 3, PSA 135.24, QED 0.46
Compound (SMILES): CC(=N\NC(=O)c1cccs1)/C(Cl)=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GCGTUMPVTTUHQY-CMMVIOQCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 399.89, ALogP 2.17, HBA 7, HBD 3, PSA 126.01, QED 0.51