lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: NGZCRLHKURIRJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 308.38, ALogP 2.62, HBA 4, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): CNC(C)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: PGTMEVUZFLFYQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 294.36, ALogP 2.4, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): CNC(C)(C)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: IXUIXFXPEZBBCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.39, ALogP 2.58, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): CNCCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: VUYQINRDXZOOKH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.36, ALogP 1.89, HBA 4, HBD 2, PSA 72.94, QED 0.75
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: QEZVUWPDYKSHCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 29.24 nM (pChEMBL 7.53000020980835)
Descriptors: MW 427.51, ALogP 3.53, HBA 5, HBD 2, PSA 83.02, QED 0.52
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: SJTYFVUMCWQRRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 441.54, ALogP 3.92, HBA 5, HBD 2, PSA 83.02, QED 0.5
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: OXBFBPQXYBLXFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 57.09 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 82.5, QED 0.43
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: YHMBQJOVILGZDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 23.56 nM (pChEMBL 7.630000114440918)
Descriptors: MW 411.47, ALogP 3.52, HBA 5, HBD 2, PSA 82.5, QED 0.45
Compound (SMILES): CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: ZOCKGBMQLCSHFP-KQRAQHLDSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 723.65, ALogP 2.46, HBA 13, HBD 5, PSA 215.22, QED 0.15
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: UCTBCRQNZGCGKA-BBJOTMRQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 728.85, ALogP 1.34, HBA 12, HBD 7, PSA 207.89, QED 0.09
Compound (SMILES): O=C(NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NCCN1CCCCC1
InChIKey: VXPZAYJMFOBPQZ-ZLXUNRMYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 687.8, ALogP 1.2, HBA 12, HBD 7, PSA 199.02, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: AJQMTFFVJITFRF-HXEFRTELSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 770.94, ALogP 2.51, HBA 12, HBD 7, PSA 207.89, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: CBXMPJBAKVKAMV-RBANDXJHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 744.9, ALogP 1.97, HBA 12, HBD 7, PSA 207.89, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN4CCc5ccccc5C4)nc32)[C@H](O)[C@@H]1O
InChIKey: QKZQMCZZTALODW-GTNDRLPTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 776.9, ALogP 1.91, HBA 12, HBD 7, PSA 207.89, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN(C)C(=O)NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: XIXOARCJRUEODF-RBANDXJHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 742.88, ALogP 1.68, HBA 12, HBD 6, PSA 199.1, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UIAIVTOETXIUKM-RBANDXJHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 721.82, ALogP 2.1, HBA 11, HBD 7, PSA 204.65, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ITUVFXOQISGYOY-BBJOTMRQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 707.79, ALogP 2.05, HBA 11, HBD 7, PSA 204.65, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZLDNGTPGRKLXMI-LQHHRKQYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 708.78, ALogP 1.45, HBA 12, HBD 7, PSA 217.54, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCc4ccc(CN(CC)CC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: HMOIJSGSYAMLFR-NQCLMKBNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 792.94, ALogP 2.9, HBA 12, HBD 7, PSA 207.89, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZOTHAEBAWXWVID-HXEFRTELSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 777.89, ALogP 1.92, HBA 13, HBD 7, PSA 220.78, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCc4ccc(C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SLASUOSJPVRJDB-BBJOTMRQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 751.8, ALogP 1.75, HBA 12, HBD 8, PSA 241.95, QED 0.07
Compound (SMILES): CNCc1cccc(-n2cc3cccc(C(N)=O)c3n2)c1
InChIKey: PVWNZSONZKLJAY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 280.33, ALogP 1.84, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc4c(c3)CNCC4)nc12
InChIKey: MWZCHAJAHLWNHS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 292.34, ALogP 1.77, HBA 4, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc4c(c3)CCNC4)nc12
InChIKey: SBQFITDESAVZTK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 292.34, ALogP 1.77, HBA 4, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(C4CCCN4)cc3)nc12
InChIKey: YIUJUFFZJHPDAY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 306.37, ALogP 2.55, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(C4CCNCC4)cc3)nc12
InChIKey: BEPRVBINFVNKHV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: WLAAJJZNAFKAMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 10.07 nM (pChEMBL 8)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 2, PSA 82.5, QED 0.43
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2ncn(CCc3c[nH]c4ccccc34)c(=O)c2c1
InChIKey: PTYLWPUYSLRQAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 7676 nM (pChEMBL 5.119999885559082)
Descriptors: MW 417.51, ALogP 3.4, HBA 5, HBD 2, PSA 83.02, QED 0.46
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2ncn(CCc3c[nH]c4ccccc34)c(=O)c2c1
InChIKey: LFMLWCAFKPURDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4044 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.5, ALogP 3.15, HBA 5, HBD 2, PSA 83.02, QED 0.51
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2ncn(CCc3c[nH]c4ccccc34)c(=O)c2c1
InChIKey: SKBHJCPFSQMNRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.52, ALogP 3.54, HBA 5, HBD 2, PSA 83.02, QED 0.49
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): c1ccc(-n2ncc3c(N4CCOCC4)nc(-c4ccc5[nH]ccc5c4)nc32)cc1
InChIKey: BLWDCTWBBZULIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.45, ALogP 3.8, HBA 6, HBD 1, PSA 71.86, QED 0.5
Compound (SMILES): Nc1cccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)c1
InChIKey: DWESOYJSBBZUMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.43, ALogP 2.9, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: CBRULMYFULTTGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 372.43, ALogP 2.9, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.85, ALogP 1.84, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OCCN)c4)cc3c2cc1OC
InChIKey: KKXKMMGAGIUIAK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.43, ALogP 2.78, HBA 8, HBD 2, PSA 118.4, QED 0.48
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](C)N)c4)cc3c2cc1OC
InChIKey: CFWZNCTWCNPULR-LBPRGKRZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.46, ALogP 3.17, HBA 8, HBD 2, PSA 118.4, QED 0.47
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](C)N)c4)cc3c2cc1OC
InChIKey: CFWZNCTWCNPULR-GFCCVEGCSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.46, ALogP 3.17, HBA 8, HBD 2, PSA 118.4, QED 0.47
Compound (SMILES): CC[C@H](N)COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1
InChIKey: PHJGKALEAVCXAU-AWEZNQCLSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.49, ALogP 3.56, HBA 8, HBD 2, PSA 118.4, QED 0.44
Compound (SMILES): CN1CCC=C(C2CN(C(=O)c3ccccc3)CCO2)C1
InChIKey: JPJAHZBSXJVECD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.37, ALogP 1.79, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N2CCOC(C3=CCCN(C)C3)C2)cc1
InChIKey: QEEAFOYNFWSWBQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 300.4, ALogP 2.1, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CN1CCC=C(C2CN(C(=O)c3ccc(Cl)cc3)CCO2)C1
InChIKey: YAKFJWJZVDCLPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.82, ALogP 2.44, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cn1
InChIKey: VREXRLSVTLIYBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 373.42, ALogP 2.3, HBA 8, HBD 1, PSA 94.98, QED 0.59
Compound (SMILES): Nc1cccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)n1
InChIKey: ORUXQZROMHNKDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 373.42, ALogP 2.3, HBA 8, HBD 1, PSA 94.98, QED 0.59
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)nc1
InChIKey: AQZCUKHDRDMPLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 373.42, ALogP 2.3, HBA 8, HBD 1, PSA 94.98, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: HUJUHVQBUOSNSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.47, ALogP 3.28, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: KVWNWTZZBKCOPM-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 243.17, ALogP 3.05, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: DKVRNHPCAOHRSI-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 537.21, ALogP -3.54, HBA 14, HBD 7, PSA 292.92, QED 0.13
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: SBASPRRECYVBRF-KQYNXXCUSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DCPS using m7GMPF as substrate after 30 mins by nucleoside 5'-fluorophosphate probe based HTS assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 457.23, ALogP -3.66, HBA 12, HBD 6, PSA 246.39, QED 0.18
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: AOKQNZVJJXPUQA-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Inhibition of fluorescein-labeled m7GDPC4H5 binding to mouse eIF4E (28 to 217 residues) by MST method
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.25, ALogP -3.77, HBA 10, HBD 5, PSA 199.86, QED 0.26
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: WMKJRKYLDWLLPS-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to murine eIF4E assessed as intrinsic fluorescence quenching of tryptophan residues by fluorescence spectrophotometric method
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.35, ALogP -2.26, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): CC[C@@H](N)COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1
InChIKey: PHJGKALEAVCXAU-CQSZACIVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.49, ALogP 3.56, HBA 8, HBD 2, PSA 118.4, QED 0.44
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CC(C)C)c4)cc3c2cc1OC
InChIKey: YPVWKNICBVIRFI-INIZCTEOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.54, ALogP 4.2, HBA 8, HBD 2, PSA 118.4, QED 0.39
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)CC(C)C)c4)cc3c2cc1OC
InChIKey: YPVWKNICBVIRFI-MRXNPFEDSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.54, ALogP 4.2, HBA 8, HBD 2, PSA 118.4, QED 0.39
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccccc5)c4)cc3c2cc1OC
InChIKey: XNXUJUXYVTYIGP-IBGZPJMESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.56, ALogP 4.39, HBA 8, HBD 2, PSA 118.4, QED 0.31
Compound (SMILES): CN1CCC=C(C2CN(C(=O)c3cccc([N+](=O)[O-])c3)CCO2)C1
InChIKey: OEBDRQPQNSAAMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 331.37, ALogP 1.7, HBA 5, HBD 0, PSA 75.92, QED 0.48
Compound (SMILES): CN1CCC=C(C2CN(C(=O)c3ccc([N+](=O)[O-])cc3)CCO2)C1
InChIKey: MLPGRJIAFZSJCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 331.37, ALogP 1.7, HBA 5, HBD 0, PSA 75.92, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)O
InChIKey: LIEMBEWXEZJEEZ-INEUFUBQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase in intact rat hepatocytes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 253.22, ALogP -1.79, HBA 8, HBD 4, PSA 147.38, QED 0.5
Compound (SMILES): CC(=O)N(C)c1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: FGNWNPNHRQNBPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 428.5, ALogP 3.3, HBA 7, HBD 0, PSA 76.38, QED 0.5
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: LBUAXQMQACBZHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.47, ALogP 3.5, HBA 8, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: BYTUZXFPQGUPIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.63, ALogP 4.35, HBA 9, HBD 1, PSA 97.64, QED 0.4
Compound (SMILES): CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.18, HBA 4, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cccc(F)c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: XBPKXJXULBBIPJ-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.34, ALogP -2.12, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: FNDXXZIKXUWWSU-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.79, ALogP -1.61, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cccc(Cl)c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: LNHYRHWHNOSCLV-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 487.79, ALogP -1.61, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1Cl)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: ZUAWTVARTFVXMM-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 487.79, ALogP -1.61, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5ccccc5)c4)cc3c2cc1OC
InChIKey: XNXUJUXYVTYIGP-LJQANCHMSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.56, ALogP 4.39, HBA 8, HBD 2, PSA 118.4, QED 0.31
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccc(F)cc5)c4)cc3c2cc1OC
InChIKey: OBAJYVJLNXGBOG-IBGZPJMESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.55, ALogP 4.53, HBA 8, HBD 2, PSA 118.4, QED 0.3
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5ccc(F)cc5)c4)cc3c2cc1OC
InChIKey: OBAJYVJLNXGBOG-LJQANCHMSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.55, ALogP 4.53, HBA 8, HBD 2, PSA 118.4, QED 0.3
Compound (SMILES): CN(C)C(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: SYONYYWDEUIWEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 540.67, ALogP 4.26, HBA 8, HBD 1, PSA 91.65, QED 0.39
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: KEJCWVGMRLCZQQ-YJBYXUATSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.48, ALogP -0.17, HBA 12, HBD 2, PSA 189.06, QED 0.15
Compound (SMILES): NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21
InChIKey: IZSFDUMVCVVWKW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.76, ALogP 3.22, HBA 5, HBD 2, PSA 85.32, QED 0.71
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cc(F)ccc1Cl)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: NOKWLXLUIMVIBK-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 505.78, ALogP -1.47, HBA 10, HBD 5, PSA 199.86, QED 0.19
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1F)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: ALRHWJOEXPIOPB-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 471.34, ALogP -2.12, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(C(=O)O)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: IIPLIRRYNLPNLW-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 497.36, ALogP -2.56, HBA 11, HBD 6, PSA 237.16, QED 0.15
Compound (SMILES): COc1cccc(C[n+]2cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)c1
InChIKey: ZYTARHANIGDPTD-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 483.37, ALogP -2.25, HBA 11, HBD 5, PSA 209.09, QED 0.18
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC
InChIKey: WEKPBIWDHVJAHJ-IBGZPJMESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.55, ALogP 5.41, HBA 8, HBD 2, PSA 118.4, QED 0.25
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC
InChIKey: WEKPBIWDHVJAHJ-LJQANCHMSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 549.55, ALogP 5.41, HBA 8, HBD 2, PSA 118.4, QED 0.25
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC
InChIKey: ZWSYVXUTWLOAGF-IBGZPJMESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.59, ALogP 4.87, HBA 8, HBD 3, PSA 134.19, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cc(OCC2CCCCC2)cc(O)c1O
InChIKey: RAJFCEYNWSQDMP-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase after 10 mins by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.43, ALogP 2.83, HBA 8, HBD 3, PSA 119.31, QED 0.59
Compound (SMILES): CNC(=O)Cc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: WLZGENRVUAPESL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 525.66, ALogP 3.46, HBA 8, HBD 1, PSA 88.41, QED 0.4
Compound (SMILES): CONC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: NFSCWDJYPSGUKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.64, ALogP 3.85, HBA 9, HBD 2, PSA 109.67, QED 0.34
Compound (SMILES): CONC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: BWBYDAOVOQPPDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 543.63, ALogP 3.24, HBA 10, HBD 2, PSA 122.56, QED 0.34
Compound (SMILES): CN(C)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: ZEPNWILVDWGDCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 555.69, ALogP 3.77, HBA 9, HBD 2, PSA 103.68, QED 0.33
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cccc(C(F)(F)F)c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: MYLXMDVAWFAVEE-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 521.35, ALogP -1.24, HBA 10, HBD 5, PSA 199.86, QED 0.19
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(F)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: VLABRVWLURSKLS-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 471.34, ALogP -2.12, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc3ccccc3c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: FQWURQMTZLZBIM-WVSUBDOOSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 503.41, ALogP -1.11, HBA 10, HBD 5, PSA 199.86, QED 0.16
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cccc([N+](=O)[O-])c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: SUMJIKRGNXINOK-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 498.35, ALogP -2.35, HBA 12, HBD 5, PSA 243, QED 0.1
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC
InChIKey: ZWSYVXUTWLOAGF-LJQANCHMSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.59, ALogP 4.87, HBA 8, HBD 3, PSA 134.19, QED 0.24
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccccc5Cl)c4)cc3c2cc1OC
InChIKey: JHTBKNDSXPZVBM-SFHVURJKSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516, ALogP 5.05, HBA 8, HBD 2, PSA 118.4, QED 0.28
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(Cl)c5)c4)cc3c2cc1OC
InChIKey: YHWXSMVLIYQGKB-IBGZPJMESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516, ALogP 5.05, HBA 8, HBD 2, PSA 118.4, QED 0.28
Compound (SMILES): COC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCC[C@H](COC(=O)CCCCCNC(=O)OC(C)(C)C)[C@@]3(C)CC[C@@H]2C)C1=O
InChIKey: LUGULHGEZSTGPG-HYVDHHNWSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase after 10 mins by scintillation counting
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 589.77, ALogP 6.36, HBA 8, HBD 2, PSA 128.23, QED 0.16
Compound (SMILES): NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: NNBQPBRMABHXMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 512.62, ALogP 3.66, HBA 8, HBD 2, PSA 114.43, QED 0.41
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: UQBDVXGNVUOMQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.67, ALogP 4.31, HBA 8, HBD 2, PSA 100.44, QED 0.36
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: GVOIDFSKGKJIQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 558.66, ALogP 4.26, HBA 8, HBD 2, PSA 100.44, QED 0.33
Compound (SMILES): CC(C)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: LEYYPJYBFZEGQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 554.7, ALogP 4.7, HBA 8, HBD 2, PSA 100.44, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)NC1CC1
InChIKey: DJVVXKDLVNGSNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 552.68, ALogP 4.45, HBA 8, HBD 2, PSA 100.44, QED 0.35
Compound (SMILES): O=C(NCCO)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: ZZCOJCXQAHQFAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 556.67, ALogP 3.28, HBA 9, HBD 3, PSA 120.67, QED 0.3
Compound (SMILES): COCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: VTPBQPROVPRKLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 570.7, ALogP 3.93, HBA 9, HBD 2, PSA 109.67, QED 0.29
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: QFYNLFVPUYVLEM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 583.74, ALogP 3.85, HBA 9, HBD 2, PSA 103.68, QED 0.31
Compound (SMILES): CN1CCC(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2)CC1
InChIKey: AAHPRKDUIDQODH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 609.78, ALogP 4.38, HBA 9, HBD 2, PSA 103.68, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: PLQOKDSGXCSTPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 588.72, ALogP 5.81, HBA 8, HBD 2, PSA 100.44, QED 0.25
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)Nc1cccnc1
InChIKey: NHQOSODHGLNYEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 589.7, ALogP 5.21, HBA 9, HBD 2, PSA 113.33, QED 0.27
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)Nc1ncc[nH]1
InChIKey: FTALCBNCXWPPIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 578.68, ALogP 4.53, HBA 9, HBD 3, PSA 129.12, QED 0.26
Compound (SMILES): Cc1cccc(C[n+]2cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)c1
InChIKey: ZDYDOHUYLVONDN-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.38, ALogP -1.95, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cc(Cl)ccc1Cl)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: JAMLPCSHNKIRFT-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 522.24, ALogP -0.95, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): Cc1ccccc1C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: GJVCYMNRTXNUKB-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 467.38, ALogP -1.95, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CCCN2CCN(c3ccccc3)CC2)C1=O
InChIKey: JMRKCZWWLQUFOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 392.5, ALogP 2.67, HBA 4, HBD 1, PSA 55.89, QED 0.77
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccc(Cl)c(Cl)c5)c4)cc3c2cc1OC
InChIKey: UUQADGWFQPYANC-KRWDZBQOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 550.45, ALogP 5.7, HBA 8, HBD 2, PSA 118.4, QED 0.24