lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: MODHPFWYLIVFGN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 3.98, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: LTZGWNSNJBIENC-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 4.23, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CC[C@@H](O)C3)nc2c1
InChIKey: HHMZHNSQCKBNQA-CQSZACIVSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 335.36, ALogP 2.57, HBA 5, HBD 2, PSA 86.55, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CC[C@H](O)C3)nc2c1
InChIKey: HHMZHNSQCKBNQA-AWEZNQCLSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 335.36, ALogP 2.57, HBA 5, HBD 2, PSA 86.55, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@H]3CO)nc2c1
InChIKey: RSHYJNDBLZXSLE-HNNXBMFYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 2.96, HBA 5, HBD 2, PSA 86.55, QED 0.75
Compound (SMILES): CC1COCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: PRHUXQAFHYAZOS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 3.22, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): C[C@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: BAGVMYQIIZVDCW-MRXNPFEDSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 383.45, ALogP 5.19, HBA 4, HBD 1, PSA 66.32, QED 0.51
Compound (SMILES): C[C@@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: BAGVMYQIIZVDCW-INIZCTEOSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 383.45, ALogP 5.19, HBA 4, HBD 1, PSA 66.32, QED 0.51
Compound (SMILES): CC[C@@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: LTZGWNSNJBIENC-CYBMUJFWSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 4.23, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1
InChIKey: ZPCBICMHXHXJKV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 4.69, HBA 4, HBD 1, PSA 66.32, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnc(C)o3)cc2)n1
InChIKey: IPNYUSGRMDDAAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.93, ALogP 5.04, HBA 6, HBD 1, PSA 102.16, QED 0.4
Compound (SMILES): Cc1nnc(-c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)c2)o1
InChIKey: ZQHDSXGBCRTQDU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.9, ALogP 4.13, HBA 7, HBD 1, PSA 115.05, QED 0.44
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VCIPMBGBHIKDLX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.83, ALogP 4.79, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CN(C)C(=O)C(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: DORQWLQRKMCLIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.99, ALogP 4.13, HBA 5, HBD 1, PSA 96.44, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: MMSSACANTYGWFF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.93, ALogP 3.17, HBA 6, HBD 1, PSA 110.27, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: GFCASFOMTBNPEX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.31, ALogP 3.88, HBA 5, HBD 1, PSA 85.36, QED 0.58
Compound (SMILES): Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: AEYMKLNZWCFRLV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.91, ALogP 4.73, HBA 6, HBD 1, PSA 102.16, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(CCC(=O)N(C)C)cc2)cc1
InChIKey: DYFXWLLGWLRQCF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.01, ALogP 4.7, HBA 4, HBD 1, PSA 83.55, QED 0.47
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(=O)C(C)C)nc2N)cc1I
InChIKey: UVADKIPIQNNHRJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.31, ALogP 4.18, HBA 6, HBD 2, PSA 99.36, QED 0.62
Compound (SMILES): CC(C)c1cc2ncccc2cc1Oc1cnc(N)nc1N
InChIKey: QZOBTPAJFDZKGE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 295.35, ALogP 3.1, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): Cc1nc(NC(C)CO)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: XXXXXGOHOOTKKO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of GST-tagged human MKK4 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 2 hrs by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 1.92, HBA 5, HBD 4, PSA 94.06, QED 0.58
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3cccnc3)ccc1-2
InChIKey: SMVBQWKSCVWAAQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 464.48, ALogP 2.88, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): COCC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: LHCKKMVXHGNEAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 431.45, ALogP 2.08, HBA 8, HBD 0, PSA 84.7, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)nn1C
InChIKey: IGAMDEZKPOLMLL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 487.52, ALogP 2.7, HBA 10, HBD 0, PSA 102.52, QED 0.41
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3ccncc3)ccc1-2
InChIKey: SBMWUQFNTJVOIS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 464.48, ALogP 2.88, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)cn1
InChIKey: RTJYNOXYMNLOMC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 454.49, ALogP 3.45, HBA 8, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CC3(O)CCCC3)ccc1-2
InChIKey: LXDMVDRWDIYLEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 471.51, ALogP 2.74, HBA 8, HBD 1, PSA 95.7, QED 0.59
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc(C4CCN(C5COC5)CC4)n(C(C)C)n3)cc12
InChIKey: UCRVLYHHVJBOJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.51, ALogP 3.89, HBA 5, HBD 1, PSA 58.97, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)N(C)c1cccc(C(F)(F)F)c1
InChIKey: MEWLWAUKTRIWNA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 428.41, ALogP 5.24, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: ZINWPUFMQUFWBV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation of cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 362.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 492.48, ALogP 4.88, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ncccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: AESAYYDMRAGIAF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 493.46, ALogP 4.28, HBA 6, HBD 2, PSA 114.46, QED 0.51
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cnccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: LUHLWDKNIPZDPF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 493.46, ALogP 4.28, HBA 6, HBD 2, PSA 114.46, QED 0.51
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccncc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: LWIJLQNVGBWKFD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 493.46, ALogP 4.28, HBA 6, HBD 2, PSA 114.46, QED 0.51
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccnc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: FRUFALLSBQQWOU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 493.46, ALogP 4.28, HBA 6, HBD 2, PSA 114.46, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(SC(F)(F)F)c1
InChIKey: WKMAMLDILPQFKC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation of cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 523.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 446.45, ALogP 5.81, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: HKYGEYKIJGMDPZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation of cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 358.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 478.45, ALogP 4.49, HBA 5, HBD 2, PSA 101.57, QED 0.54
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OCC(F)(F)F
InChIKey: IJPVGGQIVOIEAF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation of cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 546.45, ALogP 5.43, HBA 5, HBD 2, PSA 101.57, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation of cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 199.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): CCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: CRPYCUOWNPLURT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation of cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 105.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.43
Compound (SMILES): CCCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: ZSBZZBQUCHBLKN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation of cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 123.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 520.53, ALogP 5.66, HBA 5, HBD 2, PSA 101.57, QED 0.35
Compound (SMILES): CCCCCOc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: QCSXRLHSSKGPPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 394.52, ALogP 4.18, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): O=C(COc1ccc(OCc2ccccc2)cc1)NCC(=O)NC1CCCc2ccccc21
InChIKey: ITWXSFIZRMNTRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 444.53, ALogP 3.95, HBA 4, HBD 2, PSA 76.66, QED 0.52
Compound (SMILES): O=C(COc1ccc(Br)cc1)NCC(=O)NC1CCCc2ccccc21
InChIKey: ZJOKSXHLJWWSAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 417.3, ALogP 3.14, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CCCc4ccccc43)cc2)cc1
InChIKey: VXCXQHXZHNKMDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 412.53, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NC(C)C(=O)NC3CCc4ccccc4C3)cc2)cc1
InChIKey: YEJRUWIJNCFIQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 426.56, ALogP 4.71, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CCCCCCOc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: YFMVNSXCQDOXTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 408.54, ALogP 4.57, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): O=C(NC1CCCc2ccccc21)C(NC(=O)C(c1ccccc1)C1CCCC1)c1cccnc1
InChIKey: QWYDGFROPMPEFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 467.61, ALogP 5.41, HBA 3, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CCCCCCCOc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: USKFTJSEVSYZHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.57, ALogP 4.96, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CCCCCOc1ccc(C(=O)NC(C)C(=O)NC2CCc3ccccc3C2)cc1
InChIKey: CVJUGGSXRCYDMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.54, ALogP 4.05, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): CCCCCCc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: JZZXFSWUEYNLNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.54, ALogP 4.73, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCCCCc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: YBMXZSWZDVESLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.52, ALogP 4.34, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCCCCCCc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: ZZSRKSMPHPUYRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.57, ALogP 5.12, HBA 2, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)NC(C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC1CCCc3ccccc31)C2
InChIKey: ZZQQSSBNJXWEKY-JYDSIEHBSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 538.65, ALogP 4.44, HBA 5, HBD 4, PSA 104.48, QED 0.27
Compound (SMILES): CCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC2CCCc3ccccc32)cc1
InChIKey: JSGUDZBCODXIII-ZSXSBBPPSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 509.65, ALogP 5.88, HBA 3, HBD 3, PSA 83.22, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(=O)N2Cc3[nH]cnc3CC2C(=O)NCCc2cccc(Cl)c2)cc1OC
InChIKey: FONLCJGUHFZMGJ-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 494.98, ALogP 3.41, HBA 5, HBD 2, PSA 96.55, QED 0.47
Compound (SMILES): O=C(NC(C(=O)NC1CCCc2ccccc21)c1cccnc1)c1ccc(-n2cncn2)cc1
InChIKey: BMIWGAPTSPJEJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.52, ALogP 3.33, HBA 6, HBD 2, PSA 101.8, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC2CCCc3ccccc32)cc1OC
InChIKey: AJLWHEZEVCJFTK-SRQGKUSKSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 523.63, ALogP 5.12, HBA 4, HBD 3, PSA 92.45, QED 0.27
Compound (SMILES): CCCCOc1ccc(C(=O)NC(C)C(=O)NC2CCc3ccccc3C2)cc1
InChIKey: QLWPBOYRMFPURQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.52, ALogP 3.66, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)NC1CCc2ccccc2C1
InChIKey: MLYQDOZQEYXGTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.53, ALogP 4.06, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): Cc1cc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc(C)c1OCc1ccccc1
InChIKey: FKLPOUDFRUNULX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.56, ALogP 4.81, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): CCCCOc1ccc(NC(=O)N[C@@H](COCc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIKey: HWNWXVSQBFOHFT-MHZLTWQESA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.62, ALogP 4.93, HBA 4, HBD 3, PSA 88.69, QED 0.28
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QLJIETHEHOPBEV-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.41, ALogP 4.94, HBA 3, HBD 3, PSA 87.46, QED 0.54
Compound (SMILES): COc1ccc2nc(NC(=O)CCCNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)sc2c1
InChIKey: ZKPHMJAXPXACLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.63, ALogP 3.49, HBA 9, HBD 2, PSA 115.21, QED 0.35
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: OZYLOBCEPYGHNK-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.38, ALogP 4.72, HBA 3, HBD 3, PSA 87.46, QED 0.62