lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: AVFSFVQKIPZUOQ-KRWDZBQOSA-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 425.49, ALogP 4.11, HBA 6, HBD 1, PSA 82.45, QED 0.53
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4ccccc43)nc2c1
InChIKey: HLFUXGUPGUREQZ-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 425.44, ALogP 4.81, HBA 6, HBD 1, PSA 84.78, QED 0.5
Compound (SMILES): COc1cc(OCc2csc(C(O)(c3ccccc3)C(F)(F)F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SWDKZGZHCMKCKA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 588.59, ALogP 6.05, HBA 11, HBD 1, PSA 104.14, QED 0.23
Compound (SMILES): CCC(F)(c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1)C(F)(F)F
InChIKey: NCBXGBVDHSJXGK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.54, ALogP 6.39, HBA 10, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): CCC(F)(CC)c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: ZRXWJXATIKDMQH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 502.59, ALogP 6.24, HBA 10, HBD 0, PSA 83.91, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(C(O)(c3ccc(Cl)cc3)C(F)(F)F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UPWRYEAGKLIQQY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 623.03, ALogP 6.71, HBA 11, HBD 1, PSA 104.14, QED 0.2
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCC(C(=O)N4CCCC4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CANZBHVBEWKJFW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 609.73, ALogP 5.26, HBA 12, HBD 1, PSA 124.45, QED 0.25
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: YWKCCOXVWMNFSF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 582.99, ALogP 5.27, HBA 7, HBD 5, PSA 149.1, QED 0.17
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ULMMSSXMAQOVME-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 554.94, ALogP 4.49, HBA 7, HBD 5, PSA 149.1, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(NC(C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: GSWIWXJHDSLEQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 490.98, ALogP 5.58, HBA 6, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C(CO)Nc1ccc(Cl)cc1
InChIKey: PXKQKKHBHPRTEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.85, ALogP 3.24, HBA 6, HBD 4, PSA 102.93, QED 0.42
Compound (SMILES): COC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: UKIZAQQWJSEFEW-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 381.42, ALogP 3.01, HBA 7, HBD 3, PSA 109, QED 0.46
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ITHPWIHYZQLUIG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.9, ALogP 4.77, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: JZQPZFUOGWPPOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.89, ALogP 5.37, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: LEHFYLKYODNMCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.47, ALogP 4.52, HBA 6, HBD 4, PSA 111.8, QED 0.31
Compound (SMILES): CC(C)(Nc1ccc(F)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: SFFYJMOAIFNGCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.45, ALogP 4.26, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(C(=O)NCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: OVBAFUGPHNUQFH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 568.97, ALogP 4.88, HBA 7, HBD 5, PSA 149.1, QED 0.2
Compound (SMILES): CC(C)(Nc1cccc(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ZFWMAWDMXORLSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 548.55, ALogP 4.62, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3nccnc23)c1F
InChIKey: CJNZTIKBYXKOAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEKl substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)nc23)c1F
InChIKey: MFWJJPPJVMBTNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEKl substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 459.27, ALogP 3.38, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12
InChIKey: KTMUNDVNGAEVHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.39, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(OC)nc4)nc23)c1F
InChIKey: NQSJCIDRHOQLNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 3.08, HBA 8, HBD 2, PSA 139.82, QED 0.36
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12
InChIKey: AEDIZTDBUCFLLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 464.4, ALogP 4.15, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnn(C)c4)nc23)c1F
InChIKey: HCPUFZCACYKDBP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in Escherichia coli using biotin-(E4Y)3 substrate
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 460.47, ALogP 3.02, HBA 7, HBD 2, PSA 122.63, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cn1)c1ccc(-c2ccc(COC)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: XLYPQLDRJSWBOO-DDQZKCTMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.61, ALogP 5.54, HBA 4, HBD 1, PSA 68.45, QED 0.42
Compound (SMILES): CC#Cc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: LKHOGTNMYHDWMM-LMRLLGRKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.61, ALogP 5.63, HBA 3, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): CCCc1ccc(-c2ccc(N(CC3(N)CCCC3)C(=O)[C@@H]3C[C@H]3c3cccc(F)n3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JFBYIZZODBKXQB-KUSCCAPHSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.62, ALogP 6.25, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CC3(N)CCCC3)C(=O)[C@@H]3C[C@H]3c3cccc(F)n3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MQONRDJOXZXIAO-KUSCCAPHSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.62, ALogP 6.08, HBA 4, HBD 1, PSA 68.45, QED 0.39
Compound (SMILES): COCc1ccc(-c2ccc(N(CC3(N)CCCC3)C(=O)[C@@H]3C[C@H]3c3cccc(F)n3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QQRRDNCYGPRHEZ-LBDKHHEASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.59, ALogP 5.44, HBA 4, HBD 1, PSA 68.45, QED 0.44
Compound (SMILES): CCCc1ccc(-c2ccc(N(CC3(N)CCOCC3)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: UAZDBHICXBRQIC-CNZCJKERSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.63, ALogP 5.35, HBA 4, HBD 1, PSA 68.45, QED 0.48
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ncccc3F)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SFOUNCIHIOSLAG-PAUJZFHMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.64, ALogP 6.35, HBA 3, HBD 1, PSA 59.22, QED 0.37
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3cnccn3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TXPKCJGOIZZGQI-XRYZZEERSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.63, ALogP 5.61, HBA 4, HBD 1, PSA 72.11, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(OCC2CCC2)cc1
InChIKey: UGFSSCBVRGHFER-LWZKNFMGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.59, ALogP 4.77, HBA 4, HBD 1, PSA 68.45, QED 0.6
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3cccc(F)n3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PUNFPBXGYBSSJT-XRYZZEERSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.64, ALogP 6.35, HBA 3, HBD 1, PSA 59.22, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1cccc(F)n1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CQULQAQTUVXMAF-XRYZZEERSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.64, ALogP 6.19, HBA 4, HBD 1, PSA 68.45, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1cccc(F)n1)c1ccc(-c2ccc(COC)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QXDGOMRULCGHGJ-PVCIRSIDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.61, ALogP 5.54, HBA 4, HBD 1, PSA 68.45, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cn1)c1ccc(OCC2CCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GXDCMZYNGXVNAE-YTBKELNYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.58, ALogP 4.91, HBA 4, HBD 1, PSA 68.45, QED 0.57
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3cnccn3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WWNATEZCKAJINT-DBJQVROASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.61, ALogP 4.6, HBA 5, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): CCCC#Cc1ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@H]2C[C@@H]2c2cccc(F)n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: USPHGYAMLCTYLU-VPNTWRMASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.56, ALogP 4.88, HBA 3, HBD 1, PSA 59.22, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cn1)c1ccc2cc(C3CC3)ccc2c1.O=C(O)C(F)(F)F
InChIKey: FJHTXKFMLDTSOW-ASFGGHATSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.58, ALogP 5.76, HBA 3, HBD 1, PSA 59.22, QED 0.48
Compound (SMILES): CC[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(-c2ccc(OC)cc2)cc1
InChIKey: XXQRMVONZZWLKF-DSITVLBTSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.51, ALogP 5.73, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCC(CC)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2ccccc2)c(OC)c1
InChIKey: FYZYWDQJQHRPHP-VJBWXMMDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 411.54, ALogP 4.46, HBA 4, HBD 2, PSA 67.79, QED 0.57
Compound (SMILES): CCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)cc2)cc1
InChIKey: BAWUIVSQZHKYDH-FKBYEOEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 391.54, ALogP 4.93, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): Cc1ccc(-c2ccc([C@H](CO)NC(=O)[C@@H]3C[C@H]3c3cccs3)cc2)cc1
InChIKey: FTJGKCRCBGQPIG-NJYVYQBISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.51, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CCC(CC)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: ZCKFGZKHQMPAHJ-UFYCRDLUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 387.55, ALogP 4.52, HBA 4, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CCC(CC)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1
InChIKey: WTNZAPZOSSPUHI-ACRUOGEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.57, ALogP 4.82, HBA 4, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1
InChIKey: YESANJKNYPTWPX-DSYPUSFNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 387.55, ALogP 4.43, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1
InChIKey: GZWRROHMJHBEIT-IGYPZXGCSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.57, ALogP 4.82, HBA 4, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: QCKLCYQHRUEFHE-FQNOENOBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.7, ALogP 4.77, HBA 5, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1cc(-c2ccc(C)cc2)ccc1[C@H](CO)NC(=O)[C@H]1C[C@@H]1c1cccs1
InChIKey: RMQLXXLULAKNOG-ACRUOGEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.54, ALogP 4.69, HBA 4, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)c(OC)c2)cc1
InChIKey: DCGJSXHMNZQIQN-FKBYEOEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.56, ALogP 4.94, HBA 4, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): CCCC#Cc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(OC)c1
InChIKey: XAHXNNMINZURBD-FHWLQOOXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.51, ALogP 3.86, HBA 4, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: FDGXWFLFJLMESD-FBOXXWIASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 387.55, ALogP 4.52, HBA 4, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: OUMDAINHRSQZMA-HCUBDLJJSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.67, ALogP 4.38, HBA 5, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: MFWWFUZDDJNZBT-QZHFEQFPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.53, ALogP 4.09, HBA 4, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1
InChIKey: BODVPNMHLGISLM-DSYPUSFNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.56, ALogP 4.4, HBA 4, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3)c2n1
InChIKey: CAABWPDQHBTKGT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 211.22, ALogP 2.13, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): Oc1ccc2ncn(-c3cccc(Cl)c3)c2n1
InChIKey: NUNMVPFOFAWOCB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 245.67, ALogP 2.78, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Oc1ccc2ncn(-c3ccc4c(c3)OCO4)c2n1
InChIKey: HRWNGQVPXNVNFZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 255.23, ALogP 1.85, HBA 6, HBD 1, PSA 69.4, QED 0.72
Compound (SMILES): Oc1ccc2ncn(-c3ccc(Cc4ccccc4)cc3)c2n1
InChIKey: QEJDMHGXGQXPAP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.35, ALogP 3.72, HBA 4, HBD 1, PSA 50.94, QED 0.63
Compound (SMILES): Oc1ccc2ncn(-c3ccc4c(c3)CCC4)c2n1
InChIKey: OCPLMZOFDHECCC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 251.29, ALogP 2.61, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccccc1
InChIKey: NEWMXYKGEVNQEN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 225.25, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): CCCc1nc2ccc(O)nc2n1-c1ccccc1
InChIKey: MVUIEGUPTRJPGW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 253.31, ALogP 3.08, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): Oc1ccc2nc(-c3ccccc3)n(-c3ccccc3)c2n1
InChIKey: LSTITLHEMYKVNT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.32, ALogP 3.79, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccccc1
InChIKey: LEXFUQKFQKVMDN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 226.24, ALogP 1.71, HBA 5, HBD 2, PSA 76.96, QED 0.66
Compound (SMILES): Oc1ccc2ncn(-c3ccc(F)cc3)c2n1
InChIKey: GRPYPKSUYUVNPX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 229.21, ALogP 2.27, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): COc1ccc(-n2cnc3ccc(O)nc32)cc1
InChIKey: OUSAALCAXDROTN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 241.25, ALogP 2.13, HBA 5, HBD 1, PSA 60.17, QED 0.75
Compound (SMILES): Cc1ccc(-n2cnc3ccc(O)nc32)cc1
InChIKey: BJINAZWFPHFFAQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 225.25, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): CCc1ccc(-n2c(N)nc3ccc(O)nc32)cc1
InChIKey: VOIDHHPIYKHVHN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 254.29, ALogP 2.27, HBA 5, HBD 2, PSA 76.96, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(N)nc3ccc(O)nc32)cc1
InChIKey: CTEHMLRERUEVBU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 240.27, ALogP 2.02, HBA 5, HBD 2, PSA 76.96, QED 0.68
Compound (SMILES): CCc1ccc(-n2c(C)nc3ccc(O)nc32)cc1
InChIKey: WEBGIZGSJSMTSL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 253.31, ALogP 3, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(O)nc32)cc1
InChIKey: QMTVHEKLJQVBGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): CSc1nc2ccc(O)nc2n1-c1ccccc1
InChIKey: MZUUYJVFYBWZOS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 257.32, ALogP 2.85, HBA 5, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Cc1ccccc1-n1cnc2ccc(O)nc21
InChIKey: BUHBPCIQWHMHPK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 225.25, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): Cc1ccc(-n2cnc3ccc(O)nc32)cc1C
InChIKey: LPRJBGHEHJVQRA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-n2cnc3ccc(O)nc32)c1
InChIKey: PQSCMLUDPHAYNY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1ccc(C)c(-n2cnc3ccc(O)nc32)c1
InChIKey: KBKPLFKDLKTYTR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccc(Br)cc1
InChIKey: DYLWHRDRGRQUCO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.15, ALogP 3.2, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccc(Br)cc1
InChIKey: GVRXWIPHLABECD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.13, ALogP 2.47, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): Oc1ccc2ncn(-c3ccsc3)c2n1
InChIKey: DEQNYJMZPNTAMS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 217.25, ALogP 2.19, HBA 5, HBD 1, PSA 50.94, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3cccc(F)c3)cnn12
InChIKey: PNMQIDKTKPOUFV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 363.35, ALogP 3.27, HBA 5, HBD 1, PSA 68.62, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: WFSQOOXXDUTZKE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. 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. 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-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 329.32, ALogP 2.02, HBA 6, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): CCc1nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c2c1-c1ccccn1
InChIKey: OTERZAKNUYQKFJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. 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. 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-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 350.81, ALogP 3.97, HBA 4, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(=O)n4ncc(-c5ccccn5)c4[nH]3)cc12
InChIKey: JGLPCDACDMYJEX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. 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. 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-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 2.94, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(=O)n4nc(N)c(-c5ccccn5)c4[nH]3)cc12
InChIKey: HWKHCDBYWDSYOT-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. 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. 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-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 357.38, ALogP 2.52, HBA 6, HBD 3, PSA 117.75, QED 0.45
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4ncc(-c5ccccn5)c4[nH]3)ccc21
InChIKey: CSJWOTPPNKIIIR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. 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. 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-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 2.64, HBA 6, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1Cc1ccccc1
InChIKey: DLEXJIPAUOBUGN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. 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. 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-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 2.86, HBA 5, HBD 2, PSA 91.73, QED 0.52