lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1CC2CCCC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIKey: URMGLCMETFBNDV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): C=CCN1C2CCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2
InChIKey: PVUAPWNVLXKZKG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): C=CCN1C2CCCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2
InChIKey: WLYRPZMYTPWHMM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.68, ALogP 5.38, HBA 4, HBD 0, PSA 36.02, QED 0.46
Compound (SMILES): C[C@@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LKRYOMVAVRZUMD-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG channel expressed in HEK293 cells by radioligand competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.26, ALogP 3.86, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LEKYBEUSNCUHQO-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG channel expressed in HEK293 cells by radioligand competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.26, ALogP 4.44, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): CSC[C@@H]1CN(Cc2c[nH]c3c(O)ncnc23)C[C@H]1O
InChIKey: DBPWKRQKYPFTJB-VHSXEESVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of recombinant human PNP using inosine as substrate assessed as inhibition constant for slow onset inhibition of enzyme-inhibitor complex by xanthine oxidase coupling enzyme assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 294.38, ALogP 0.82, HBA 6, HBD 3, PSA 85.27, QED 0.77
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1
InChIKey: GBMCQAFUZADKNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.42, ALogP 1.31, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(=O)O)cc1
InChIKey: WCVSREODEKXTQX-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.44, ALogP 1.7, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: LHJLSOPDCVPSEY-KRWDZBQOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8039 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.53, ALogP 2.73, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: OVUNUDNOAFVUHU-FQEVSTJZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7757 nM (pChEMBL 5.110000133514404)
Descriptors: MW 432.54, ALogP 2.92, HBA 4, HBD 2, PSA 103.78, QED 0.57
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: LIFGCPLLTRFUKR-QFIPXVFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 471.58, ALogP 3.4, HBA 4, HBD 3, PSA 119.57, QED 0.4
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: QGLLVAQBUYPUKB-AWEZNQCLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.44, ALogP 0.67, HBA 5, HBD 3, PSA 124.01, QED 0.55
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: XBHFMBJIYPVLCL-FQEVSTJZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 448.54, ALogP 2.63, HBA 5, HBD 3, PSA 124.01, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: VEDHVPORQGHNTB-HNNXBMFYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.48, ALogP 1.55, HBA 5, HBD 3, PSA 141.08, QED 0.47
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: FXZWPUZPHVPALL-LMOVPXPDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 413.54, ALogP 1.81, HBA 5, HBD 3, PSA 129.8, QED 0.42
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: KRFQGGOFGORXRN-NTISSMGPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.55, ALogP 0.94, HBA 5, HBD 5, PSA 165.68, QED 0.17
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(=O)O)cc1
InChIKey: NORWACVANZOJRL-AWEZNQCLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 388.51, ALogP 1.61, HBA 5, HBD 3, PSA 103.78, QED 0.53
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIKey: BXEHBGFSFKUIIG-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5924 nM (pChEMBL 5.230000019073486)
Descriptors: MW 416.57, ALogP 2.43, HBA 5, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(N)=O)cc1
InChIKey: SSLAORIGTKDWNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.43, ALogP 0.71, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(N)=O)cc1
InChIKey: QRBLJJKWRJOQJZ-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 355.46, ALogP 1.1, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc1
InChIKey: KUTNLOCRWRUAPB-KRWDZBQOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 397.54, ALogP 2.13, HBA 4, HBD 2, PSA 109.57, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: OXVGTYUWTSCSAX-FQEVSTJZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.56, ALogP 2.32, HBA 4, HBD 2, PSA 109.57, QED 0.57
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: LSZXXESWNFYYQR-QFIPXVFZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.6, ALogP 2.81, HBA 4, HBD 3, PSA 125.36, QED 0.4
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: UJTOQBQDAYTWPS-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG channel expressed in HEK293 cells by radioligand competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.81, ALogP 4.8, HBA 4, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2cnccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: CBALFSAMBBBIDC-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG channel expressed in HEK293 cells by radioligand competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.8, ALogP 3.45, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccccn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: BWTYBBRWSXSDAS-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG channel expressed in HEK293 cells by radioligand competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.26, ALogP 3.69, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): COc1ccnc(-c2nnc3n2C[C@H](C)N(C(=O)c2cccc(Cl)c2Cl)C3)c1
InChIKey: MULCYNKNDJVWBS-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG channel expressed in HEK293 cells by radioligand competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.28, ALogP 3.7, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: SWWVFYHSSOWZMF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase mediated Notch delta E activation in human HeLa cells expressing EGFP after 16 hrs by immunofluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 438.52, ALogP 5.07, HBA 6, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: OBJNFLYHUXWUPF-IZZDOVSWSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Competitive inhibition of human CDK7 in presence of ATP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: VYBXBFJBJFGIHE-CLDGFBLDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.28, ALogP 1.76, HBA 7, HBD 4, PSA 119.15, QED 0.56
Compound (SMILES): C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: CKQXWWXJHFTWJZ-BIJWWHILSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 400.3, ALogP 2.15, HBA 7, HBD 4, PSA 119.15, QED 0.55
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: SPRSVKHLNRKLHA-BIJWWHILSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 401.29, ALogP 2.11, HBA 7, HBD 3, PSA 116.35, QED 0.64
Compound (SMILES): CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIKey: KAAFPSZABFPQAX-GILQPQBKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.36, ALogP 3.59, HBA 7, HBD 4, PSA 110.99, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCO)cc1
InChIKey: ORXVVROJGFXMHK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by serum chemotaxis assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460.99, ALogP 4.3, HBA 6, HBD 3, PSA 104.21, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(N)=O)cc1
InChIKey: FLSYFGOXOUTERQ-AWEZNQCLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 371.46, ALogP 0.07, HBA 5, HBD 3, PSA 129.8, QED 0.54
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIKey: IHBUAAQQJUSJBO-FQEVSTJZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.56, ALogP 2.03, HBA 5, HBD 3, PSA 129.8, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
InChIKey: RVNMRMAJLWBJLW-HNNXBMFYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.5, ALogP 0.95, HBA 5, HBD 3, PSA 146.87, QED 0.46
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: UBDNYGASSWMCNM-LMOVPXPDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.56, ALogP 1.21, HBA 5, HBD 3, PSA 135.59, QED 0.42
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: RXQWBADNAFWGLS-NTISSMGPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.57, ALogP 0.34, HBA 5, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(N)=O)cc1
InChIKey: XACMTSHCLDDRPZ-AWEZNQCLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.53, ALogP 1.01, HBA 5, HBD 3, PSA 109.57, QED 0.52
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(N)=O)cc1
InChIKey: WFWQGQNDPZKGQW-INIZCTEOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.58, ALogP 1.83, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)cc2s1
InChIKey: FNHRFDMOXHKTPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as reduction in luminescence signaling by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 457.34, ALogP 5.88, HBA 5, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: CIYFLYZJYHGCHM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 562.14, ALogP 5.1, HBA 10, HBD 3, PSA 123.06, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIKey: HNYALCYKOAVIJH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 574.15, ALogP 5.19, HBA 10, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): Cc1cc(NCc2c(C)cccc2C)c2cccc(C(N)=O)c2n1
InChIKey: QTUZZGDVIHVSHA-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.41, ALogP 3.87, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: BXZGSIDSJSGAJE-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse CD38
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 377.34, ALogP 4.41, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
InChIKey: CDSXVXMUMRBIGJ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.69, ALogP 5.21, HBA 3, HBD 2, PSA 68.01, QED 0.6
Compound (SMILES): Oc1ccc(-c2cn[nH]c2-c2ccc(O)cc2)cc1
InChIKey: FHGTUVGVZRNUDB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.27, ALogP 3.15, HBA 3, HBD 3, PSA 69.14, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIKey: IKUFKDGKRLMXEX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.43, ALogP 4.15, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F
InChIKey: YUYJEQHNWKQNBT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of RSK3 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 368.38, ALogP 4.24, HBA 4, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C
InChIKey: DTEKTGDVSARYDS-LLVKDONJSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 100.7 nM (pChEMBL 7)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: PXXRUTHYKIZABM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1nc(Nc2cc[nH]n2)c2ccccc2n1
InChIKey: ARXFXYZAYWAJKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)c1
InChIKey: JKMKOWWGHUKUTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: YNQODBVQNIEYOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccccc1-c1nc(Nc2cc[nH]n2)c2ccccc2n1
InChIKey: FHJGHEFNWWKQAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)c1
InChIKey: AEFWYAYAEQSTQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: RCFHUMWIPSPLDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc[nH]n2)nc(-c2ccccc2)n1
InChIKey: YLMKDUHUYYITGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.33, ALogP 2.73, HBA 5, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc[nH]n2)nc(-c2ccccc2)n1
InChIKey: UUQMPLRTSFFUHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 2.96, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIKey: XXOBXNIDTITKIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.36, ALogP 3.04, HBA 5, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1
InChIKey: QYZCKEQZGXBBSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: PSWJMRDJPWAQDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: YXACXIGVXNTPOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccccc1Oc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1
InChIKey: PUMIHMXZIPWOKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: KWKLGZKSENJGLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: SFJBXXJTMGDYNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccccc3[N+](=O)[O-])n2)n[nH]1
InChIKey: JHVMOSZMDRINOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cccc([N+](=O)[O-])c3)n2)n[nH]1
InChIKey: HZKIIUFULFKKEU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: GYXIFIORIDAIKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cccc(N)c3)n2)n[nH]1
InChIKey: LWDGITWCANNPPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 380.46, ALogP 2.38, HBA 8, HBD 3, PSA 108.22, QED 0.58
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(N)cc3)n2)n[nH]1
InChIKey: KWFNPPHHKZGWMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.46, ALogP 2.38, HBA 8, HBD 3, PSA 108.22, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIKey: GNRYZPQYVFGSTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.36, ALogP 3.17, HBA 6, HBD 3, PSA 104.82, QED 0.6
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIKey: QSZZYXSIXKCFOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.39, HBA 6, HBD 3, PSA 104.82, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cc[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: UKXJZXRDIMDNFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 420.48, ALogP 2.61, HBA 8, HBD 3, PSA 111.3, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3cc[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: OMPWDOPFNFAZHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 2.84, HBA 8, HBD 3, PSA 111.3, QED 0.53
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(NC(=O)/C=C/CN(C)C)cc3)n2)n[nH]1
InChIKey: YSDVIELCIGNUOI-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 2.85, HBA 9, HBD 3, PSA 114.54, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(NC(=O)/C=C/C(F)(F)F)cc3)n2)n[nH]1
InChIKey: YNBIJOCUCVAGRN-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.5, ALogP 3.85, HBA 8, HBD 3, PSA 111.3, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: LVURDXDDOIWLAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.54, ALogP 3.77, HBA 8, HBD 3, PSA 111.3, QED 0.35
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: KCNQTQGWGMNITR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 472.55, ALogP 3.99, HBA 8, HBD 3, PSA 111.3, QED 0.37
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: ADAREYJDNCHIMX-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 527.63, ALogP 3.7, HBA 9, HBD 3, PSA 114.54, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccc(Br)cc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: XIAZJEJGKJRHQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 549.43, ALogP 4.53, HBA 8, HBD 3, PSA 111.3, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C(C)=O)CC3)n2)c1
InChIKey: UGPMQXFFYNSPKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.55, ALogP 3.68, HBA 8, HBD 3, PSA 128.37, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: UMEGSGXZXLWQMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 454.54, ALogP 3.64, HBA 7, HBD 3, PSA 102.07, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: XAHPALMHNPFXGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 497.6, ALogP 4.26, HBA 8, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): CC(C)Oc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: LXFJUSIWCMBIBJ-XTUVKROYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.58, ALogP 3.13, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
InChIKey: MTDJJMFQQXOEPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.9, ALogP 3.45, HBA 8, HBD 3, PSA 105.99, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
InChIKey: ALSJOMXUZWBKMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.87, ALogP 2.8, HBA 8, HBD 4, PSA 116.99, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: ZZAHNCINSQBRFG-TYFWRSTJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.62, ALogP 3.54, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: UTAVZGFTYULZRM-OJWCNPDFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.59, ALogP 3.23, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): COc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: YKDGQNXRKZSZOG-ICYYRSKXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.52, ALogP 2.35, HBA 10, HBD 5, PSA 145.54, QED 0.27
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3ccnc(OC4CC4)c3)ncc2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O
InChIKey: UIGJXMQBTZRJST-MJKPMQHNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.56, ALogP 2.89, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: LKWUVRWXZPRGNM-BMZZKGLRSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNFR in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNFalpha-induced TNFR activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 472.55, ALogP 2.96, HBA 9, HBD 5, PSA 136.31, QED 0.29
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)cc(C)n1
InChIKey: KYGDXANIBQBNCG-BAOJUYLCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.59, ALogP 3.63, HBA 9, HBD 5, PSA 123.42, QED 0.29
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: ITIDAHAJICCYKL-IBGZPJMESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 404.49, ALogP 1.94, HBA 6, HBD 4, PSA 116.34, QED 0.41
Compound (SMILES): CCc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: MBJXNRMFNNYLBI-FQEVSTJZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.52, ALogP 2.2, HBA 6, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: UGXCBYVBIJACEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 508.03, ALogP 4.37, HBA 8, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIKey: ADSRAQFBQNFKGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.96, ALogP 4.45, HBA 7, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)c(F)c3)ncc2Cl)c1
InChIKey: HJOAVUHTQSUCDC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 500.94, ALogP 4.73, HBA 7, HBD 3, PSA 91.41, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: UITZSWYAMHHKPO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.84, ALogP 3.34, HBA 7, HBD 3, PSA 96.76, QED 0.54
Compound (SMILES): COc1cccc2c1[C@H](c1ccccc1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: VGGHHCZNCHDRRO-VFNWGFHPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.45, ALogP 2.14, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: RBSXDYUYROTACT-FQEVSTJZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 2.76, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CC4)n[nH]c3c2)c1
InChIKey: OXWUJGZFQZCUPU-FQEVSTJZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 430.53, ALogP 2.51, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)cc1)[C@H]2c1ccc(Cl)cc1
InChIKey: IXFIHZIZFSCBSU-UVAXCULCSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 604.24, ALogP 7.76, HBA 5, HBD 0, PSA 45.25, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccc(Br)cc3F)c2c1)NO
InChIKey: DFKQAHYOXDWTAQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in CHO cells by Qpatch method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 503.37, ALogP 5.66, HBA 5, HBD 4, PSA 103.35, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3cccc(Cl)c3F)c2c1)NO
InChIKey: LYWPEQFLYUJPIU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in CHO cells by Qpatch method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 458.92, ALogP 5.56, HBA 5, HBD 4, PSA 103.35, QED 0.18