lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)cs1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: QFGZDSNEPZPSFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Metabotropic Glutamate Receptor Activity Assay: The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, in particular mGluR5 activity, can be demonstrated by methodology known in the art. Human embryonic kidney (HEK) cells transfected with rat or human mGluR5 were plated in clear bottom assay plates for assay in a Functional Drug Screening System (FDSS). The cells were loaded with a Ca2+-sensitive fluorescent dye (e.g., Fluo-4), and the plates were washed and placed in the FDSS instrument. Test compound was applied to cells 3 seconds after baseline readings were taken. Cells were incubated with the test compounds for 140 seconds and then stimulated with an EC20 concentration of an mGluR5 agonist (e.g., glutamate, 3,5-dihydroxyphenylglycine, or quisqualate); 60-80 seconds later an EC80 concentration of agonist was added and readings taken for an additional 40 seconds. Data were collected at 1 Hz. Negative allosteric modulation of the agonist.
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 384.31, ALogP 4.14, HBA 6, HBD 1, PSA 77, QED 0.68
Compound (SMILES): O=C(Nc1cc(Cl)ccn1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: WVEHLASNLHISFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Metabotropic Glutamate Receptor Activity Assay: The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, in particular mGluR5 activity, can be demonstrated by methodology known in the art. Human embryonic kidney (HEK) cells transfected with rat or human mGluR5 were plated in clear bottom assay plates for assay in a Functional Drug Screening System (FDSS). The cells were loaded with a Ca2+-sensitive fluorescent dye (e.g., Fluo-4), and the plates were washed and placed in the FDSS instrument. Test compound was applied to cells 3 seconds after baseline readings were taken. Cells were incubated with the test compounds for 140 seconds and then stimulated with an EC20 concentration of an mGluR5 agonist (e.g., glutamate, 3,5-dihydroxyphenylglycine, or quisqualate); 60-80 seconds later an EC80 concentration of agonist was added and readings taken for an additional 40 seconds. Data were collected at 1 Hz. Negative allosteric modulation of the agonist.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccn1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: XBWJPFZNCGVCJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Metabotropic Glutamate Receptor Activity Assay: The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, in particular mGluR5 activity, can be demonstrated by methodology known in the art. Human embryonic kidney (HEK) cells transfected with rat or human mGluR5 were plated in clear bottom assay plates for assay in a Functional Drug Screening System (FDSS). The cells were loaded with a Ca2+-sensitive fluorescent dye (e.g., Fluo-4), and the plates were washed and placed in the FDSS instrument. Test compound was applied to cells 3 seconds after baseline readings were taken. Cells were incubated with the test compounds for 140 seconds and then stimulated with an EC20 concentration of an mGluR5 agonist (e.g., glutamate, 3,5-dihydroxyphenylglycine, or quisqualate); 60-80 seconds later an EC80 concentration of agonist was added and readings taken for an additional 40 seconds. Data were collected at 1 Hz. Negative allosteric modulation of the agonist.
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.29, ALogP 4.07, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): O=C(Nc1cc(F)ccn1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: LBLUQLJKQZGYIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Metabotropic Glutamate Receptor Activity Assay: The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, in particular mGluR5 activity, can be demonstrated by methodology known in the art. Human embryonic kidney (HEK) cells transfected with rat or human mGluR5 were plated in clear bottom assay plates for assay in a Functional Drug Screening System (FDSS). The cells were loaded with a Ca2+-sensitive fluorescent dye (e.g., Fluo-4), and the plates were washed and placed in the FDSS instrument. Test compound was applied to cells 3 seconds after baseline readings were taken. Cells were incubated with the test compounds for 140 seconds and then stimulated with an EC20 concentration of an mGluR5 agonist (e.g., glutamate, 3,5-dihydroxyphenylglycine, or quisqualate); 60-80 seconds later an EC80 concentration of agonist was added and readings taken for an additional 40 seconds. Data were collected at 1 Hz. Negative allosteric modulation of the agonist.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): O=C(Nc1cccc(Cl)n1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: BUIOHRKCCSCORH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 361.19, ALogP 4.22, HBA 5, HBD 1, PSA 77, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIKey: ZUOJEWXMTBAQSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 340.77, ALogP 3.88, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIKey: ABUZOTKQQBPGAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 356.77, ALogP 3.58, HBA 6, HBD 1, PSA 86.23, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Cl)cc(Oc2cncc(F)c2)c1
InChIKey: DIPLMIIVEFADBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 361.74, ALogP 4.45, HBA 4, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Cl)cc(Oc3cncc(F)c3)c2)n1
InChIKey: AGDUASOAFRXTRF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 357.77, ALogP 4.62, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): N#Cc1cncc(Oc2cc(Cl)cc(C(=O)Nc3ccc(F)cn3)c2)c1
InChIKey: DYWOKTOZNTWQJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.76, ALogP 4.19, HBA 5, HBD 1, PSA 87.9, QED 0.75
Compound (SMILES): Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
InChIKey: AXVLPJHYYFHCHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.34, ALogP 3.43, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1csc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIKey: JBUDGQFEYJAIBH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 346.8, ALogP 3.94, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: GAENEKJGLXICIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIKey: BFZHCUBIASXHPK-ATWVFEABSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of [1,2,-3H]-cortisone to [3H]cortisol preincubated for 10 mins before substrate addition by scintillation counting
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 330.47, ALogP 3.69, HBA 3, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): NCCCOCCOCCOCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: DOLVYXIAWXUFAZ-JFRIYMKVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 904.08, ALogP 0.59, HBA 10, HBD 10, PSA 304.74, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCC(=O)NCCCCNC(=O)NCc2ccc(CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: RSHSYTFSXZEIOX-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1625.99
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O)CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: VUNSOCGMBRUSCG-FRMZLZDCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human MCF7 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1964.4
Compound (SMILES): NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: MSFCSRGFBOQVFY-CZCBIWLKSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 757.9, ALogP 0.15, HBA 7, HBD 10, PSA 277.05, QED 0.04
Compound (SMILES): NCCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: FKLPZFXVYBYMIS-UCRKPPETSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 828.98, ALogP -0.34, HBA 8, HBD 11, PSA 306.15, QED 0.03
Compound (SMILES): NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: VWSWQPAVQMMCPT-GXUZKUJRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 900.06, ALogP -0.83, HBA 9, HBD 12, PSA 335.25, QED 0.03
Compound (SMILES): NCCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: RYLWAKKPBHUCLE-KGLWNCEWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 971.13, ALogP -1.33, HBA 10, HBD 13, PSA 364.35, QED 0.02
Compound (SMILES): NCCOCCOCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: DFFWMMJLBLFNAV-GXUZKUJRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 846, ALogP 0.19, HBA 9, HBD 10, PSA 295.51, QED 0.03
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: LBODTNMZCCOGSK-UDCAZBBNSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1718.04
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: LBODTNMZCCOGSK-QBZSOHMWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1718.04
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FRMILORZHWVZRG-SFDIVQKFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1581.89
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YLYCSRLIHWNYMU-NQIIEAPRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1702
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YLYCSRLIHWNYMU-KHWXROTFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1702
Compound (SMILES): CCC(=O)NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: PXNWBWKPLQHYRI-RZYNTDKESA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1758.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CCCC(=O)NCCN(CCN)CCNC(=O)CCCC(=O)NCCCCNC(=O)NCc2ccc(CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VGLAKDPLQDLNLW-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1539.94
Compound (SMILES): NCCN(CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VTTARGWCWRDOCN-YZCGSYMESA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1285.56
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: KTDUOPZXELVWII-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1541.91
Compound (SMILES): NCCN(CCNC(=O)CCCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: NPHSKAKDPVIVPI-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1541.91
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: ZCPWOSPECIMESU-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1605.91
Compound (SMILES): NCCN(CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: DFTTXCVAQGMFHN-UDCAZBBNSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1633.96
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-QHCPKHFHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.58, ALogP 2.59, HBA 4, HBD 6, PSA 140.33, QED 0.14
Compound (SMILES): NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: JXFDXGIWTUPDDW-XXIQNXCHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.78, ALogP 1.71, HBA 7, HBD 7, PSA 202.42, QED 0.06
Compound (SMILES): NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: JXFDXGIWTUPDDW-JMAPEOGHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.78, ALogP 1.71, HBA 7, HBD 7, PSA 202.42, QED 0.06
Compound (SMILES): N=C(N)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: LYELQEMRAKINTH-XXIQNXCHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 689.82, ALogP 1.24, HBA 7, HBD 9, PSA 238.3, QED 0.05
Compound (SMILES): O=C(Nc1cccc(CCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: MQSGAZCGEVTYKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 403.5, ALogP 4.86, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(Nc1cccc(OCCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: BRPVJMOWTZRDEM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 419.5, ALogP 4.7, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1OC
InChIKey: REJHNYWZKUTBBF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 447.54, ALogP 4.53, HBA 6, HBD 1, PSA 72.92, QED 0.55
Compound (SMILES): O=C(Nc1cccc(OCc2cc(F)cc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: ZORXTJQDLSFBOA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 423.46, ALogP 4.79, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): O=C(Nc1cccc(OCc2ccccc2F)c1)C1CCN(c2ccncc2)CC1
InChIKey: DXAPSOAHVMXRKS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc(OCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: NTCCWWNRATWWLQ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine alpha-chymotrypsin using N-succinyl-Ala-Ala-Pro-Phe-p-NA as substrate by chromogenic assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: HPGYXBMGZJDAJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2ccccc21
InChIKey: RNCMFTYXIWRXJD-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2Q flop isoform (unknown origin) expressed in HEK293 cells assessed as increase in L-glutamate induced calcium flux after 1 hr by fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 224.28, ALogP 0.9, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2ccc(F)cc21
InChIKey: FLTMTBPCYAZIKM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 242.28, ALogP 1.04, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCOCC3)nc2cc1OCCCN1CCCC1
InChIKey: GULCRKOHLZMXBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 512.7, ALogP 3.62, HBA 9, HBD 1, PSA 75.22, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a in human PC3 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell Western assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C)c(Oc3ccc(O)cc3)c(C)c2)c1
InChIKey: CGWSHFPCZCSZNN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant (unknown origin) expressed in human LNCAP cells assessed as inhibition of DHT-induced cell growth after 6 days by WST-8 assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.41, ALogP 5.06, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(C)c2)c1
InChIKey: IBNFBUZURJLOIX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant (unknown origin) expressed in human LNCAP cells assessed as inhibition of DHT-induced cell growth after 6 days by WST-8 assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 349.39, ALogP 4.75, HBA 4, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2)c1
InChIKey: CRULTPXBZBEKFC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant (unknown origin) expressed in human LNCAP cells assessed as inhibition of DHT-induced cell growth after 6 days by WST-8 assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N4CCC[C@H]4C(N)=O)n3)sc2c1
InChIKey: KBSZCUYNEUTCRR-KRWDZBQOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.53, ALogP 4.57, HBA 8, HBD 2, PSA 106.26, QED 0.37
Compound (SMILES): COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: GDOTWXUDXHZXHG-UAPYVXQJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.59, ALogP 5.14, HBA 8, HBD 3, PSA 92.19, QED 0.35
Compound (SMILES): Cc1csc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n1
InChIKey: POHQXGUUOCVURL-SAABIXHNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.53, ALogP 4.29, HBA 7, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): CC(C)OC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIKey: JDNUWBKKCJHGHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP2D6 (unknown origin) coincubated with substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.52, ALogP 4, HBA 8, HBD 1, PSA 104.04, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: ZENSLLXCLNJAMF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP2D6 (unknown origin) coincubated with substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578, ALogP 5.34, HBA 7, HBD 2, PSA 106.84, QED 0.42
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: NZEVKZAEMSMLMC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.49, ALogP 5.61, HBA 2, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1
InChIKey: LHVUZIHFLUPGOR-SAABIXHNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.53, ALogP 4.29, HBA 7, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): Cc1cc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2cc1C
InChIKey: ADLGFXXJNWPIRR-XUTJKUGGSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.62, ALogP 5.75, HBA 7, HBD 3, PSA 82.96, QED 0.34
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4ccccc4s3)n2)CC1
InChIKey: CLAFAHXMXSENJP-UAPYVXQJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 431.57, ALogP 5.14, HBA 7, HBD 3, PSA 82.96, QED 0.39
Compound (SMILES): Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: YNVBUFWEFFQVHM-KESTWPANSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 445.59, ALogP 5.44, HBA 7, HBD 3, PSA 82.96, QED 0.37
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(Cl)cc4s3)n2)CC1
InChIKey: ZRTDSOVGBJZNBQ-UAPYVXQJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 466.01, ALogP 5.79, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(C(F)(F)F)cc4s3)n2)CC1
InChIKey: RWUJEVMUBYCUBS-UAPYVXQJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 499.56, ALogP 6.15, HBA 7, HBD 3, PSA 82.96, QED 0.29
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: DPRNXTSMYVCYLJ-XUTJKUGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.62, ALogP 5.7, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): N#Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: QVMGDDAULZLNOQ-KESTWPANSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 456.58, ALogP 5.01, HBA 8, HBD 3, PSA 106.75, QED 0.37
Compound (SMILES): COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1
InChIKey: LCHCMNPPJLRNHX-SAABIXHNSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 462.58, ALogP 4.54, HBA 9, HBD 3, PSA 105.08, QED 0.37
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIKey: VHWZYWCQBINXOX-SAABIXHNSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 432.55, ALogP 4.53, HBA 8, HBD 3, PSA 95.85, QED 0.41
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1
InChIKey: GTMDZIKJMWLLBV-KESTWPANSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.61, ALogP 5.09, HBA 8, HBD 3, PSA 95.85, QED 0.35
Compound (SMILES): NC(=O)C1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CCC3)[nH]n2)n1
InChIKey: WKMYUHUMKWPSCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.49, ALogP 2.87, HBA 6, HBD 3, PSA 112.82, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCOC(CNc2nc(Cc3ccccc3)cc(Nc3cc(-c4ccco4)[nH]n3)n2)C1
InChIKey: AARZYPZTMIRNPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 509.59, ALogP 2.87, HBA 9, HBD 3, PSA 138.27, QED 0.31
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3n[nH]c4ccccc34)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: VPCCZGPEHVCFOJ-QAQDUYKDSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.48, ALogP 5.09, HBA 6, HBD 4, PSA 98.75, QED 0.31
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cc4ccccc4cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: DMKUCUYQRJKWJF-MEMLXQNLSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.51, ALogP 5.76, HBA 6, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ccc(Oc4ccc(F)cc4)cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: WBODIWMNQZMUKS-MEMLXQNLSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.53, ALogP 6.54, HBA 7, HBD 3, PSA 92.19, QED 0.22
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ncc(Cc4ccccc4)s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: IDAYTJFWXHMPGK-MEMLXQNLSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 525.6, ALogP 6.26, HBA 7, HBD 3, PSA 82.96, QED 0.25
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1nc(Nc2ncc(Cc3ccccc3)s2)cc(C(F)(F)c2ccc(F)cc2)n1
InChIKey: VVXSSUYIHCXKAS-FQEVSTJZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.57, ALogP 5, HBA 7, HBD 2, PSA 97.03, QED 0.34
Compound (SMILES): COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1
InChIKey: PFDUFECOJKSDAT-WKILWMFISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.55, ALogP 5.23, HBA 9, HBD 3, PSA 105.08, QED 0.31
Compound (SMILES): COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: YSUBPTBQVXDZFZ-QAQDUYKDSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.56, ALogP 5.83, HBA 8, HBD 3, PSA 92.19, QED 0.29
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1
InChIKey: VYZYOJULVVGQRS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of GST-tagged human recombinant RIPK1 incubated for 4 hrs by ADP-glo reagent based assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.47, ALogP 3.05, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: PRWSIEBRGXYXAJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of HRI (unknown origin) assessed as EIF2AK1 phosphorylation
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.46, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIKey: PPJWJOYOOLVOPL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of GST-tagged human recombinant RIPK1 incubated for 4 hrs by ADP-glo reagent based assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 452.44, ALogP 3.76, HBA 6, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIKey: QAEKSWBVYBVLNO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of HRI (unknown origin) assessed as EIF2AK1 phosphorylation
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 470.43, ALogP 3.9, HBA 6, HBD 1, PSA 89.93, QED 0.46
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: HFOKVVVCWLIUBP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 5 to 60 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.46, ALogP 2.76, HBA 7, HBD 1, PSA 94.86, QED 0.55
Compound (SMILES): O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: UTGNVKDQKQTRCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 446.51, ALogP 1.3, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: INGZRGKJUHWGLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.51, ALogP 1.57, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2F
InChIKey: OZKZPUAEFNLTGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 450.47, ALogP 1.4, HBA 8, HBD 0, PSA 93.45, QED 0.52
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LKLRNYYBQWYHND-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 channel (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): CS(=O)(=O)NCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: VZAFOXSCFBBHKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 413.54, ALogP 3.36, HBA 4, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): CCCCCn1c2ccc(C(=O)N3CCCCC3)cc2c2ccc(OC)cc21
InChIKey: LHILAHDXYGCIPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 378.52, ALogP 5.62, HBA 3, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(Cc2ccccc2)CC1
InChIKey: OJRDPGPSJAPOJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.43, ALogP 1.05, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KGVVJMBTDWUHCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.44, ALogP 0.78, HBA 7, HBD 1, PSA 97.99, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCC(Cc2ccccc2)CC1
InChIKey: CXCMAMCBVCJXQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 331.44, ALogP 2.19, HBA 4, HBD 1, PSA 76.29, QED 0.93
Compound (SMILES): Cc1cc(C)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: SROYSONGEQSTTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 252.3, ALogP 0.53, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): Cc1nn(-c2ccncc2S(N)(=O)=O)c(C)c1C
InChIKey: VIGRGTWPXDVYDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 266.33, ALogP 0.84, HBA 5, HBD 1, PSA 90.87, QED 0.87
Compound (SMILES): CCCCc1c(C)nn(-c2ccncc2S(N)(=O)=O)c1C
InChIKey: CKSYHALTDNVTKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 308.41, ALogP 1.87, HBA 5, HBD 1, PSA 90.87, QED 0.91
Compound (SMILES): CCOC(=O)CCc1c(C)nn(-c2ccncc2S(N)(=O)=O)c1C
InChIKey: IARJJKKHWWYUSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 352.42, ALogP 1.03, HBA 7, HBD 1, PSA 117.17, QED 0.78
Compound (SMILES): CCc1cc(CC)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: ZCMUSNXJUORREU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 280.35, ALogP 1.04, HBA 5, HBD 1, PSA 90.87, QED 0.91