lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)nc1
InChIKey: OROCACAYRSMAEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 4.21, HBA 6, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): c1ccc(-c2ccnc(Nc3ncnc4cc5c(cc34)OCCO5)n2)cc1
InChIKey: VJKPMBAJPKCXAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 3.6, HBA 7, HBD 1, PSA 82.05, QED 0.6
Compound (SMILES): c1ccc(-c2csc(Nc3ncnc4cc5c(cc34)OCCO5)n2)cc1
InChIKey: APPXITKFMIHZGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 4.27, HBA 7, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2ccc[nH]2)c1
InChIKey: UZQBMBDIFFZJGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 4.14, HBA 5, HBD 2, PSA 72.06, QED 0.58
Compound (SMILES): CCCCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
InChIKey: FPTCDUYOZYIIST-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 340.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 325.41, ALogP 4.79, HBA 5, HBD 0, PSA 51.39, QED 0.65
Compound (SMILES): COc1ccc(N(c2nc(C)nc3oc(C)cc23)C(C)C)cc1
InChIKey: XCQKFUQOEIHSBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 311.38, ALogP 4.39, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1.Cl
InChIKey: WZIIUILMMRGPJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 283.33, ALogP 3.62, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCC(=O)NCCc5ccccc5)cc43)c2=O)CC1
InChIKey: NTYDVUXIVLYUEG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 668.82, ALogP 4.2, HBA 9, HBD 3, PSA 128.77, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCN(C)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: FKPDOXLGSMSHFA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 640.81, ALogP 4.59, HBA 9, HBD 2, PSA 102.91, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCN(C)C)cc43)c2=O)CC1
InChIKey: NTCOZURJKJMLEZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 564.71, ALogP 3.02, HBA 9, HBD 2, PSA 102.91, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)c5ccccc5)cc43)c2=O)CC1
InChIKey: HBKDXPFFGLQBAS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 553.69, ALogP 5, HBA 8, HBD 1, PSA 79.7, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: PTNLKWJYWYHWJE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 567.72, ALogP 4.93, HBA 8, HBD 1, PSA 79.7, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)CCCC(=O)NCc5ccccc5)cc43)c2=O)CC1
InChIKey: WJFLJWNZAPQFEZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 652.82, ALogP 5.18, HBA 9, HBD 2, PSA 108.8, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)CCCC(=O)NCCc5ccccc5)cc43)c2=O)CC1
InChIKey: HJMLYMYAWJITOM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 666.85, ALogP 5.22, HBA 9, HBD 2, PSA 108.8, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)CCCNC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: OMRDBXLTKZZDHE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 652.82, ALogP 4.83, HBA 9, HBD 2, PSA 108.8, QED 0.19
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O
InChIKey: PNIFOHGQPKXLJE-SDQBBNPISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat adenosine A2A receptor
Measurement: Ki = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(Cl)cc2)c1
InChIKey: QBTLZXDENPTYFB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.9, ALogP 5.53, HBA 5, HBD 1, PSA 73.58, QED 0.39
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc5[nH]cnc45)c3o2)cc(OC)c1OC
InChIKey: ZWUCWBYYVLQXEP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.44, ALogP 5.14, HBA 7, HBD 2, PSA 94.43, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CCO[C@@H](CO)C3)nc2C1)c1ccc(Cl)c(Cl)c1
InChIKey: TYQOIFDVJMCWNW-XOKHGSTOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.4, ALogP 3.56, HBA 6, HBD 3, PSA 99.61, QED 0.61
Compound (SMILES): CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1
InChIKey: BOGKGWCOWBCLCB-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 478.59, ALogP 3.69, HBA 7, HBD 6, PSA 128.87, QED 0.13
Compound (SMILES): c1ccc(-c2ccc3[nH]ncc3c2)cc1
InChIKey: JQHTYMOOIFVIJV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: PJYBQLCOMOPZIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Antagonist activity at mouse TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.23, ALogP 4.25, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3ncnc4ccc(NCc5cccc(Cl)c5)nc34)cc2)CC1
InChIKey: SINWNRPVOPGVAE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to His-tagged TrkA (unknown origin) after 1 hr by SPR method
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 459.99, ALogP 4.79, HBA 7, HBD 2, PSA 69.21, QED 0.43
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: FQGDIYVVDKJSNC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to His-tagged TrkA (unknown origin) after 1 hr by SPR method
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 494.56, ALogP 4.15, HBA 9, HBD 1, PSA 104.68, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cn2cc(-c3ccc(-n4ccnc4)nc3)nn2)n(-c2cccnc2)n1
InChIKey: ZKPYYDAYCYGVLR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to His-tagged TrkA (unknown origin) after 1 hr by SPR method
Measurement: Kd = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 468.53, ALogP 3.04, HBA 10, HBD 1, PSA 121.23, QED 0.41
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1cccc(-c2nccs2)c1)C1CC1
InChIKey: VXBUABPTAFKXED-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to His-tagged TrkA (unknown origin) after 1 hr by SPR method
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.46, ALogP 5.91, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): CC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: JGYGLGXRSWCQPC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to His-tagged TrkA (unknown origin) after 1 hr by SPR method
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.47, ALogP 6.15, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): O=C1NCCc2nc(OCc3cccc(F)c3)ccc21
InChIKey: FMUAFDSEYCJYKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor expressed in HEK293 cells assessed as glutamate-induced GIRK channel-mediated thallium flux treated 140s prior to gluatamate challenge by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.28, ALogP 2.09, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CC(c3cn[nH]c3)CC4)cn2)c1
InChIKey: NRJLSFKZAQFLCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 412.46, ALogP 2.77, HBA 6, HBD 3, PSA 128.07, QED 0.46
Compound (SMILES): CC1CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: DTMLASFEUYRUGI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 335.41, ALogP 3.03, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: CMSVKLVKNBMOSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 349.44, ALogP 3.42, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CC1)C2
InChIKey: STCNDRXGYAQSKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 347.42, ALogP 3.18, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC1(CO)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: SXIQTGHCRRJBCG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.44, ALogP 2.39, HBA 5, HBD 3, PSA 95.83, QED 0.65
Compound (SMILES): C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1)CC2
InChIKey: HRCGSBHCRJQDMC-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.33, ALogP 3.41, HBA 5, HBD 3, PSA 90.38, QED 0.68
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(F)c(F)c1
InChIKey: KZHHXCCLGNIRRE-YVEFUNNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.45, ALogP 2.77, HBA 5, HBD 3, PSA 90.38, QED 0.69
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(Cl)c(Cl)c1
InChIKey: WIXXOCCJPBPLGM-YVEFUNNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.36, ALogP 3.8, HBA 5, HBD 3, PSA 90.38, QED 0.64
Compound (SMILES): C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(C(F)(F)F)c(F)c1)CC2
InChIKey: PUBDIGIICIUOBQ-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.43, ALogP 3.26, HBA 5, HBD 3, PSA 90.38, QED 0.62
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(OC)c(Cl)c1
InChIKey: SLPSOQSJJLVJPX-SUMWQHHRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 433.94, ALogP 3.15, HBA 6, HBD 3, PSA 99.61, QED 0.62
Compound (SMILES): COc1cc2ccnc(Oc3ccc(F)cc3)c2cc1OC
InChIKey: AHHGHXFTQVZBPO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS/competitive screening assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 299.3, ALogP 4.18, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1CN
InChIKey: QUIWZJSYFWGPPN-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1cccc(CN)c1
InChIKey: BBKQWNRTHAAOCF-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(CN)cc1
InChIKey: SKADTYBOPRWKKH-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): CCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: COPATRABLBBGEU-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor in human BEAS-2B cells by cAMP accumulation assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.55, ALogP 4.24, HBA 6, HBD 5, PSA 106.61, QED 0.23
Compound (SMILES): NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: PXGACZIIBAUFAF-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 474.56, ALogP 3.18, HBA 7, HBD 6, PSA 132.63, QED 0.18
Compound (SMILES): NCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: BXHILAZVUUWFPJ-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 488.59, ALogP 3.57, HBA 7, HBD 6, PSA 132.63, QED 0.17
Compound (SMILES): NCCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: OIDYEIRWMIDJOH-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 502.62, ALogP 3.96, HBA 7, HBD 6, PSA 132.63, QED 0.15
Compound (SMILES): O=C(Nc1sccc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: SQZHKXHDHILXPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 328.44, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C(Nc1cscc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: DRMYRTXHJNCMOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 328.44, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: UZUFADXRFAFRST-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 417.29, ALogP 3.01, HBA 5, HBD 2, PSA 114.9, QED 0.68
Compound (SMILES): CCO/C=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JHCDIJLFNUVZDR-ZMOGYAJESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 473.35, ALogP 4.12, HBA 6, HBD 1, PSA 110.47, QED 0.43
Compound (SMILES): N=c1c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N
InChIKey: RSJSSZYQFYQHIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 459.33, ALogP 2.1, HBA 7, HBD 3, PSA 132.78, QED 0.4
Compound (SMILES): N#Cc1c(N)nn2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c12
InChIKey: OLFVFQXAJFEPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 508.36, ALogP 3.2, HBA 8, HBD 2, PSA 145.09, QED 0.38
Compound (SMILES): CCOC(=O)c1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: POBVBOGGRZPTNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 541.39, ALogP 3.32, HBA 9, HBD 1, PSA 134.47, QED 0.34
Compound (SMILES): CCOC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: ZAXZTYYRKHRFJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 555.41, ALogP 3.25, HBA 9, HBD 1, PSA 134.47, QED 0.32
Compound (SMILES): CC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: OHIQSSKEZXNNSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 525.39, ALogP 3.28, HBA 8, HBD 1, PSA 125.24, QED 0.38
Compound (SMILES): CCOC(=O)n1c(=O)nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn21
InChIKey: WGWHUBDOVKDBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 557.39, ALogP 2.92, HBA 10, HBD 1, PSA 143.58, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nnnc32)cc1
InChIKey: YWRVKUQSWBCUCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 470.31, ALogP 2.54, HBA 8, HBD 1, PSA 121.06, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2N=CN2NC(=O)CN=C32)cc1
InChIKey: XVAUXIJIDQRFIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 499.35, ALogP 2.32, HBA 7, HBD 2, PSA 122.15, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2[nH]c(=O)c(=O)nc32)cc1
InChIKey: KVFDUIOUNPGIGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 513.33, ALogP 1.8, HBA 8, HBD 2, PSA 145.21, QED 0.35
Compound (SMILES): CC1=CC(C)=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=N1
InChIKey: NFHGGFVOLNWVNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 523.42, ALogP 4.57, HBA 7, HBD 1, PSA 105.41, QED 0.54
Compound (SMILES): N#CC1=C(N)N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2N=C1
InChIKey: AKEAGBYTGDLWNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 535.39, ALogP 2.97, HBA 9, HBD 2, PSA 155.22, QED 0.53
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CCOC1)C2
InChIKey: DGTFAVKOOZFPJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 377.45, ALogP 2.8, HBA 5, HBD 2, PSA 84.83, QED 0.73
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CC1CC1C2
InChIKey: SPABBLGEKOWLOG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 333.4, ALogP 2.64, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2
InChIKey: CZAHTSYZRWGJOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.42, ALogP 3.03, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: COBZZNVRTKQJFM-FQEVSTJZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.53, ALogP 3.52, HBA 5, HBD 2, PSA 78.84, QED 0.66
Compound (SMILES): CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: XFYUTGIEFKGWND-NRFANRHFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 420.56, ALogP 3.91, HBA 5, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): CN(C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: XFYUTGIEFKGWND-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.56, ALogP 3.91, HBA 5, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCNCC4)c3)n[nH]c2C1
InChIKey: ILYQIAVPXLQYSF-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 432.57, ALogP 3.96, HBA 5, HBD 3, PSA 87.63, QED 0.57
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CCS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
InChIKey: GLURFGLYQHSJCV-FQEVSTJZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 455.58, ALogP 3.4, HBA 6, HBD 2, PSA 109.74, QED 0.57
Compound (SMILES): Cc1cccc([C@H](CCN(C)C)n2cc(NC(=O)c3n[nH]c4c3CCC(C)(C)C4)cn2)c1
InChIKey: IXJCBGOCROYMTK-QFIPXVFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.59, ALogP 4.22, HBA 5, HBD 2, PSA 78.84, QED 0.58
Compound (SMILES): CN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: PGNRWZCKDIYZQF-NRFANRHFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.01, ALogP 4.57, HBA 5, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: JBDDWLROQZRLAO-KKUMJFAQSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin after 1 hr by ELISA
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21
InChIKey: PNMQDIXULZYDDT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 3.05, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: QTZUMCMRRPENJM-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.91, ALogP 2.66, HBA 6, HBD 3, PSA 99.61, QED 0.65
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)CC3)ccn1
InChIKey: ZGOWDCNCCJWTOO-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.37, ALogP 5.06, HBA 5, HBD 2, PSA 83.04, QED 0.57
Compound (SMILES): Fc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: OSVVWQSAPRHYFQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS/competitive screening assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 229.21, ALogP 2.89, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cl.O=C(Nc1ccsc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: HOSNMDQVSBGHHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 328.44, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C(Nc1ccsc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: BTLAQJCQPOSTCM-NTISSMGPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 328.44, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C(Nc1ccsc1-c1ccccc1)O[C@@H]1CN2CCC1CC2
InChIKey: BTLAQJCQPOSTCM-PKLMIRHRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.44, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(Nc1ncsc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: AKKPWVBXVPTCCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 329.43, ALogP 3.6, HBA 5, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cl.O=C(Nc1ncsc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: UDMGOQILGTZHGN-UQKRIMTDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 329.43, ALogP 3.45, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cl.O=C(Nc1scnc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: KSUWOIBGGMBWIE-UQKRIMTDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.43, ALogP 3.45, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cl.O=C(Nc1ncoc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: QJPAAZYPWURQRD-UQKRIMTDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 313.36, ALogP 2.98, HBA 5, HBD 1, PSA 67.6, QED 0.94
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ccsc3-c3ccccc3)(CC1)CC2.[I-]
InChIKey: WEAVSVUDUJSNQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 343.47, ALogP 4.35, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccccc3)(CC1)CC2.[I-]
InChIKey: WSOKVSHVRBRJHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 344.46, ALogP 3.74, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1ccccc1)C2.[I-]
InChIKey: LQDXKSHAKSYRJH-YAMMMNJUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 344.46, ALogP 3.6, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1cccc(Cl)c1)C2.[I-]
InChIKey: DMYMHWZDYNBJLD-CUTBRAQKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 378.91, ALogP 4.25, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(Cl)c3)(CC1)CC2.[I-]
InChIKey: KYKFXCDWPHLYBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 378.91, ALogP 4.39, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccc(F)cc3)(CC1)CC2.[I-]
InChIKey: LMYMCSKJHUJRMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 362.45, ALogP 3.88, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(C(F)(F)F)c3)(CC1)CC2.[I-]
InChIKey: JHEVTNWKHHRBDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 412.46, ALogP 4.76, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: OJRJASQFNLOAKZ-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.91, ALogP 2.66, HBA 6, HBD 3, PSA 99.61, QED 0.65
Compound (SMILES): NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: ZVWLZBKDMMRTNF-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 518.61, ALogP 3.2, HBA 8, HBD 6, PSA 141.86, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: ABNDMYBELMAXRP-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 574.68, ALogP 4.75, HBA 8, HBD 6, PSA 144.94, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)c5ccccc5)cc43)c2=O)CC1
InChIKey: DVKRGBKLBUBBRE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 555.66, ALogP 3.99, HBA 8, HBD 2, PSA 99.67, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: QUGYQBYWGZYWAK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 569.69, ALogP 3.92, HBA 8, HBD 2, PSA 99.67, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCc5ccccc5)cc43)c2=O)CC1
InChIKey: WBCDPYPSNVABPM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 597.74, ALogP 4.7, HBA 8, HBD 2, PSA 99.67, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCCc5ccccc5)cc43)c2=O)CC1
InChIKey: VZCKRSFEOTUZRB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 611.77, ALogP 5.09, HBA 8, HBD 2, PSA 99.67, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCC(=O)NCc5ccccc5)cc43)c2=O)CC1
InChIKey: RJBQBCGUVQKYIY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 640.77, ALogP 3.77, HBA 9, HBD 3, PSA 128.77, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCC(=O)NCc5ccccc5)cc43)c2=O)CC1
InChIKey: QOHXQKYNPKCPIA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 654.79, ALogP 4.16, HBA 9, HBD 3, PSA 128.77, QED 0.18
Compound (SMILES): Fc1ccc(Oc2nccc3[nH]ccc23)c(F)c1
InChIKey: RELPPOJGGXOECP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS/competitive screening assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 246.22, ALogP 3.63, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): O=C(NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)c1ccccc1
InChIKey: MAGFMLFJHURCEK-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 578.67, ALogP 4.65, HBA 7, HBD 6, PSA 135.71, QED 0.11
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3cc(Cl)cc(Cl)c3)(CC1)CC2.[I-]
InChIKey: WTURHVWVCZSMMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 413.35, ALogP 5.05, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cn[nH]c3)cn21)NCc1cccc(F)c1
InChIKey: MFMLSRTXWSRZJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.38, ALogP 2.01, HBA 4, HBD 3, PSA 91.81, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2sc3nc(OC)c(Cl)c(C)c3c2N)CC1
InChIKey: HNFWRWQITYFMNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2L receptor expressed in FlpIn CHO cells assessed as induction of ERK1/2 phosphorylation by AlphaScreen assay
Measurement: EC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 532.11, ALogP 4.58, HBA 8, HBD 2, PSA 92.95, QED 0.37
Compound (SMILES): COc1nc2sc(C(=O)NCCCCCCN3CCC(c4ccc(Cl)cc4)CC3)c(N)c2c(C)c1Cl
InChIKey: VDABMKZNXMFUQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2L receptor expressed in FlpIn CHO cells assessed as induction of ERK1/2 phosphorylation by AlphaScreen assay
Measurement: EC50 = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 549.57, ALogP 6.67, HBA 6, HBD 2, PSA 80.48, QED 0.28
Compound (SMILES): COc1nc2sc(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c(N)c2c(C)c1Cl
InChIKey: YPDIYQUBODHVII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in FlpIn CHO cells assessed as induction of ERK1/2 phosphorylation by AlphaScreen assay
Measurement: EC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 570.97, ALogP 5.88, HBA 7, HBD 2, PSA 83.72, QED 0.31
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCOCC5)cc4)cc3)ccc(O)c2[nH]1
InChIKey: GPANSMBREMKPKY-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 544.65, ALogP 3.55, HBA 8, HBD 5, PSA 119.08, QED 0.17
Compound (SMILES): CS(=O)(=O)N1CCN(CCOc2ccc(Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1
InChIKey: RIXSFNWLADAXSB-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 621.76, ALogP 2.8, HBA 9, HBD 5, PSA 147.23, QED 0.14
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1
InChIKey: ZNBAXIPHEFMSPS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.01, ALogP 6, HBA 4, HBD 1, PSA 49.64, QED 0.36
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: JZEFDHAAEABKGE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 492, ALogP 4.95, HBA 5, HBD 1, PSA 52.88, QED 0.41
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: JAKPRCPHHDOYBZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 558, ALogP 5.71, HBA 6, HBD 1, PSA 62.11, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(N)N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2N=C1
InChIKey: FTXNPYIPSVJOQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 582.44, ALogP 3.01, HBA 10, HBD 2, PSA 157.73, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nc4c5ccccc5nc-4nc32)cc1
InChIKey: JGFZOVCDSIRYEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 570.43, ALogP 4.8, HBA 8, HBD 1, PSA 121.06, QED 0.33
Compound (SMILES): CC(=O)N1C(=O)/C(=N\n2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c2=N)c2ccccc21
InChIKey: DJUQICCUITZIHK-PYHJOOOVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 630.48, ALogP 3.53, HBA 9, HBD 2, PSA 156.5, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)sc2n1
InChIKey: YEDOJNFKHXVFHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in FlpIn CHO cells assessed as inhibition of forskolin-stimulated cAMP production treated for 30 mins by AlphaScreen assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 520.53, ALogP 5.52, HBA 6, HBD 2, PSA 74.49, QED 0.38