lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nn2cc(-c3nc4c(OC(C)C)cccc4o3)nc2s1
InChIKey: VNOFYRNHPDZHDS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 28.42 nM (pChEMBL 7.550000190734863)
Descriptors: MW 346.44, ALogP 4.11, HBA 8, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OC(C)C)cc4o3)nc2s1
InChIKey: UICVKWOXKNTBEI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 79.93 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.44, ALogP 4.11, HBA 8, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): COc1ccc2nc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YKFQQQJJZVUKPA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 15.37 nM (pChEMBL 7.809999942779541)
Descriptors: MW 302.32, ALogP 2.62, HBA 8, HBD 0, PSA 74.68, QED 0.58
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CC(N5CCOCC5)C[C@@H]43)nc(C3CC3)n2)cc1OC(F)F
InChIKey: HEOCBNJLAWSCAR-XDSSIVLFSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 443.5, ALogP 3.42, HBA 7, HBD 1, PSA 86.39, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CCC3C4)n2)cc1OC(F)F
InChIKey: LTKPJUFJYQVZAM-MOQPVCNJSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.46, ALogP 2.69, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3CC4F)n2)cc1OC(F)F
InChIKey: ODFPHZVSPFASLT-SNCKBNSDSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 448.45, ALogP 2.64, HBA 8, HBD 1, PSA 89.63, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: ZMGKKKREYUEXAS-OLPBLLBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 439.41, ALogP 3.6, HBA 7, HBD 1, PSA 86.39, QED 0.71
Compound (SMILES): CC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1F
InChIKey: DIEMOAODDWNPGF-IFFXXYNGSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.44, ALogP 2.49, HBA 8, HBD 1, PSA 89.63, QED 0.76
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CCCOCC3)n2)C1
InChIKey: NFFKMNVVPSXMLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 438.45, ALogP 2.89, HBA 8, HBD 1, PSA 89.63, QED 0.76
Compound (SMILES): CC1(O)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: OKYQVFDCSQKESJ-CFLSSUJWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 434.45, ALogP 1.66, HBA 9, HBD 2, PSA 109.86, QED 0.73
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3cccnc3c1)CC2.Cl.Cl
InChIKey: SIXQOUDXMQSDCN-TXEPZDRESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 545.57, ALogP 5.21, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cnc3ccccc3c1)CC2
InChIKey: IVSFHOPYUVFWPS-INIZCTEOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.52, ALogP 4.24, HBA 7, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)c(OC)n1
InChIKey: WSDFAEVOFGBGJE-AWEZNQCLSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 533.51, ALogP 3.1, HBA 9, HBD 1, PSA 107.81, QED 0.49
Compound (SMILES): CCC(Nc1nc2c(c(=O)n1OC)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1.Cl
InChIKey: PCZARCISWBLLJF-UHFFFAOYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.39, ALogP 4.37, HBA 6, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): COn1c(N[C@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(Cl)cc1)CC2
InChIKey: JAICWKJMHDECAE-OAHLLOKOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 503.39, ALogP 3.75, HBA 7, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)COc1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1
InChIKey: SRYZAQDJCDBTBA-INIZCTEOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 516.43, ALogP 3.88, HBA 7, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N1CCOCC1)CN(C(=O)c1ccc(C#N)cc1)CC2)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OHAABHVUZHEBAH-FERBBOLQSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 552.56, ALogP 3.47, HBA 8, HBD 1, PSA 103.49, QED 0.52
Compound (SMILES): C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1)CC2
InChIKey: MTSVINQPKDOIEB-SFHVURJKSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 519.53, ALogP 4.53, HBA 6, HBD 1, PSA 91.02, QED 0.48
Compound (SMILES): C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: FUISSRCACJORRF-KRWDZBQOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 537.52, ALogP 4.67, HBA 6, HBD 1, PSA 91.02, QED 0.36
Compound (SMILES): COn1c(NC(c2ccc(Cl)cc2)C(C)C)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: DCCOCVJECZDOOW-UHFFFAOYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 4494 nM (pChEMBL 5.349999904632568)
Descriptors: MW 501.41, ALogP 4.62, HBA 6, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cnc3ccccc3c1)CC2
InChIKey: IRVFFPOJPJHIKW-IBGZPJMESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 2794 nM (pChEMBL 5.550000190734863)
Descriptors: MW 545.57, ALogP 5.21, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3ccccc3n1)CC2
InChIKey: SFYFPOUJZVTQOB-IBGZPJMESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 545.57, ALogP 5.21, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)cc1
InChIKey: WZVABFGIISCZFI-INIZCTEOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.52, ALogP 4.09, HBA 7, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)c(C)c1)CC2
InChIKey: NBBWMTCTNBMXIN-KRWDZBQOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 500.52, ALogP 4.31, HBA 6, HBD 1, PSA 76.46, QED 0.57
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N1CCOCC1)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: QJPOHXVSJHRSQM-LMOVPXPDSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 570.55, ALogP 3.61, HBA 8, HBD 1, PSA 103.49, QED 0.47
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)c1c(F)cc(F)cc1F)CC2)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: KWMQFNWGZLXEOY-ZOWNYOTGSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 539.48, ALogP 4.25, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): CCn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccccc21
InChIKey: WJJRVBYOGIZNJP-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Antagonist activity against human CRFR2-alpha/rat CRFR2-beta expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 1948 nM (pChEMBL 5.710000038146973)
Descriptors: MW 479.93, ALogP 5.48, HBA 4, HBD 1, PSA 56.03, QED 0.53
Compound (SMILES): Cc1nc2cc(Cl)c(-c3ccc(C(=O)Nc4ccccc4Cl)s3)cc2o1
InChIKey: GOPUDJORJSHVES-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 403.29, ALogP 6.42, HBA 4, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): Cc1nc2cc(Cl)c(-c3ccc(C(=O)Nc4ccccc4F)s3)cc2o1
InChIKey: DKYBVDJELINRIP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.84, ALogP 5.91, HBA 4, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): Cc1nc2cc(Cl)c(-c3ccc(C(=O)Nc4c(F)cccc4F)s3)cc2o1
InChIKey: DXOBPHUQIBOKHF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 404.83, ALogP 6.05, HBA 4, HBD 1, PSA 55.13, QED 0.45
Compound (SMILES): Cc1cc2scnc2cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: LWIUQSIQOBEIHH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.45, ALogP 5.86, HBA 4, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): Cc1cc2scnc2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: RDEJYXRFEBACJU-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.46, ALogP 5.72, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): Cc1cc2scnc2cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: FDNBETUOBSTQCR-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 384.91, ALogP 6.24, HBA 4, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1ccc(-c2cc3scnc3cc2Cl)s1
InChIKey: BPMPEFMAQOLROE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 406.87, ALogP 6.21, HBA 4, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(-c2cc3scnc3cc2Cl)s1
InChIKey: IZJNQHNFNWKYND-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.33, ALogP 6.58, HBA 4, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2cc3scnc3cc2Cl)s1
InChIKey: GAWNHZKICVYPFO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 388.88, ALogP 6.07, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): Cc1cc2c(C)noc2cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: GFHBVTGLYOESLW-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 384.41, ALogP 5.7, HBA 4, HBD 1, PSA 55.13, QED 0.49
Compound (SMILES): Cc1cc2c(C)noc2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: GEWKCEAVMAIXAJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 366.42, ALogP 5.56, HBA 4, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): Cc1cc2cnn(C)c2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: ZNPKKPWHPIOPCQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.43, ALogP 5, HBA 4, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): Cc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: WLQSDYBZGDXMQL-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 365.43, ALogP 5, HBA 4, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): Cc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: QMHJZOAUIUNANF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.89, ALogP 5.52, HBA 4, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): Cc1nc(-c2cc(-c3ccc(C(=O)Nc4ccccc4F)s3)n(C)n2)no1
InChIKey: XUVJIRAOAVAXRJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.41, ALogP 3.9, HBA 7, HBD 1, PSA 85.84, QED 0.58
Compound (SMILES): Cc1nc2cc(Cl)c(-c3cnc(NC(=O)c4ccccc4Cl)s3)cc2o1
InChIKey: IHGGCZBQXGPQNY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 404.28, ALogP 5.82, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): Cc1cc2scnc2cc1-c1cnc(NC(=O)c2c(F)cccc2F)s1
InChIKey: OOAARYDDNHOJTD-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 387.44, ALogP 5.26, HBA 5, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): Cn1c(-c2cnc(NC(=O)c3ccccc3Cl)s2)cc2ccccc21
InChIKey: AKZPSPKIPWUYBC-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 367.86, ALogP 5.21, HBA 4, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2Cl)s1
InChIKey: MURDVKZEODMGPZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.81, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): CC(C)n1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2Cl)s1
InChIKey: BTEBBJDACLZGME-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 414.84, ALogP 5.51, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2Cl)s1
InChIKey: WBPIRBLCLZUSKQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.79, ALogP 4.47, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2c(F)cccc2F)s1
InChIKey: AUYRYTZDJKXZCJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 388.32, ALogP 4.09, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ncc(NC(=O)c2ccccc2Cl)s1
InChIKey: BOGAABAGZRMKTO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 386.79, ALogP 4.47, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1sc(C(=O)Nc2ccccc2F)cc1N
InChIKey: HRRGZRVYQOLKBI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 384.36, ALogP 4.14, HBA 5, HBD 2, PSA 72.94, QED 0.67
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1sc(C(=O)Nc2ccccc2Cl)cc1N
InChIKey: GZRDMKKYBOTFAJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 400.81, ALogP 4.66, HBA 5, HBD 2, PSA 72.94, QED 0.67
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: HHDZFQUYOHXTKF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 413.42, ALogP 5.49, HBA 4, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2c(F)cncc2F)s1
InChIKey: OYSGHQLSJZFEDB-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 414.41, ALogP 4.88, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ccncc2F)s1
InChIKey: GLJPZURHCFAEIO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 396.42, ALogP 4.74, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ncccc2F)s1
InChIKey: MDCRNIYVGXNRNA-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 396.42, ALogP 4.74, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ncc(Cl)cc2F)s1
InChIKey: WYBQSBONLOWMSI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 430.87, ALogP 5.39, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: GJOWYFYOGGCDOK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 411.89, ALogP 5.86, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: SBXZSRFONFSDQE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 395.43, ALogP 5.35, HBA 4, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2c(F)cncc2F)s1
InChIKey: CHDDORXKKCJWIV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.42, ALogP 4.74, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ccncc2F)s1
InChIKey: PVUOYXVOPFAWHK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ncccc2F)s1
InChIKey: LZILUFBFRZRISY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ncc(Cl)cc2F)s1
InChIKey: GPWAAAYMQAUUQB-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 412.88, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: CSOKCGISQMQGLY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 377.44, ALogP 5.21, HBA 4, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: FAWRABBETVKTCP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 393.9, ALogP 5.72, HBA 4, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: KAUZLIOZBLLYFJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 402.45, ALogP 4.8, HBA 6, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2c(F)cncc2F)s1
InChIKey: ZAUMNKFDDVAMTI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.44, ALogP 4.2, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccncc2F)s1
InChIKey: IRLDBYVLSNVEPT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 385.45, ALogP 4.06, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ncccc2F)s1
InChIKey: TUMHROIRXUWFRA-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.45, ALogP 4.06, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ncc(Cl)cc2F)s1
InChIKey: HLCWYVVFTZGONF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 419.89, ALogP 4.71, HBA 7, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(C(C)C)cc12
InChIKey: GMPUAEBALQTUPO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.5, ALogP 4.83, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): COc1ccccc1-c1ccc(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)s1
InChIKey: PXNKGZAABVGNTA-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.48, ALogP 3.4, HBA 7, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)s2)cc1
InChIKey: LPPVVGXUJRZVRB-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 397.49, ALogP 3.7, HBA 6, HBD 2, PSA 100.63, QED 0.53
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(Cl)cc12
InChIKey: NFLZAWLLXDSRBZ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 381.86, ALogP 4.36, HBA 4, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1
InChIKey: ZLBHXMKNUSHLCO-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human NUGC3 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.89, ALogP 4.45, HBA 5, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCc5cccc(OCc6ccccc6)c5)cccc4o3)nc2s1
InChIKey: NKFZPEOOCIWJQN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 39.38 nM (pChEMBL 7.409999847412109)
Descriptors: MW 500.61, ALogP 6.48, HBA 9, HBD 0, PSA 74.68, QED 0.22
Compound (SMILES): COc1nn2cc(-c3cc4cc(Cl)c(OC)cc4o3)nc2s1
InChIKey: OVFCXMBHMZVZTL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the activity of the PAR4 antagonists of the present invention. In this assay, intracellular calcium mobilization is induced in PAR4 expressing cells by a PAR4 agonist and calcium mobilization is monitored. See, e.g., Example A.AYPGKF is a known PAR4 agonist. An alternative PAR4 agonist is H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. As shown in Example B below, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 was validated as a PAR4 agonist in the FLIPR assay. A side-by-side comparison of the IC50 values of 180 compounds were performed using AYPGKF versus H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. The results demonstrated a strong correlation between the two assays. Additionally, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 has improved agonist activity as compared to AYPGKF with an EC50 that is 10 fold lower than the EC50 for AYPGKF in the FLIPR assay. H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 can be synthesized using methods well known to those of skill in the art.The FLIPR assay can also be used as a counterscreen to test agonist activity or PAR1 antagonist activity in a cell line that expresses both PAR1 and PAR4. The PAR1 antagonist activity can be tested by the ability of the compound to inhibit calcium mobilization induced by the PAR1 agonist peptide SFLLRN or other PAR1 agonist peptides.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 335.77, ALogP 3.87, HBA 7, HBD 0, PSA 61.79, QED 0.57
Compound (SMILES): COc1cc(OCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KRDDTIMFUUMXBL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 4.8, HBA 8, HBD 0, PSA 71.02, QED 0.4
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LFOIDLOIBZFWDO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 513.58, ALogP 6.38, HBA 9, HBD 0, PSA 80.25, QED 0.22
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5ccccc5)cccc4o3)nc2s1
InChIKey: YZWRXHGGIGYODL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.43, ALogP 4.79, HBA 7, HBD 0, PSA 61.79, QED 0.44
Compound (SMILES): C[C@H](F)c1nn2cc(-c3cc4c(Cl)cc(Cl)cc4o3)nc2s1
InChIKey: LPUNCLDVAIJMDW-LURJTMIESA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the activity of the PAR4 antagonists of the present invention. In this assay, intracellular calcium mobilization is induced in PAR4 expressing cells by a PAR4 agonist and calcium mobilization is monitored. See, e.g., Example A.AYPGKF is a known PAR4 agonist. An alternative PAR4 agonist is H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. As shown in Example B below, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 was validated as a PAR4 agonist in the FLIPR assay. A side-by-side comparison of the IC50 values of 180 compounds were performed using AYPGKF versus H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. The results demonstrated a strong correlation between the two assays. Additionally, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 has improved agonist activity as compared to AYPGKF with an EC50 that is 10 fold lower than the EC50 for AYPGKF in the FLIPR assay. H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 can be synthesized using methods well known to those of skill in the art.The FLIPR assay can also be used as a counterscreen to test agonist activity or PAR1 antagonist activity in a cell line that expresses both PAR1 and PAR4. The PAR1 antagonist activity can be tested by the ability of the compound to inhibit calcium mobilization induced by the PAR1 agonist peptide SFLLRN or other PAR1 agonist peptides.
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.21, ALogP 5.54, HBA 5, HBD 0, PSA 43.33, QED 0.47
Compound (SMILES): COCCOc1cccc2oc(-c3cn4nc(Br)sc4n3)cc12
InChIKey: ZYBUGXXKNMNNSK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 120.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.25, ALogP 3.99, HBA 7, HBD 0, PSA 61.79, QED 0.48
Compound (SMILES): CSc1nn2cc(-c3cc4c(OCc5ccccc5)cc(OCc5ccccc5)cc4o3)nc2s1
InChIKey: IMJOTXKCPUSLIZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 114.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 499.62, ALogP 7.08, HBA 8, HBD 0, PSA 61.79, QED 0.21
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5ccccc5)cc(OCc5ccccc5)cc4o3)nc2s1
InChIKey: ZXGIBNGUGWCTKT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 112.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 483.55, ALogP 6.37, HBA 8, HBD 0, PSA 71.02, QED 0.25
Compound (SMILES): CC1CC1c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1
InChIKey: YGHABFAGOLUFRV-FHQIDYJMSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 389.41, ALogP 2.82, HBA 7, HBD 1, PSA 86.39, QED 0.84
Compound (SMILES): Nc1ncc(-c2cc(C3CCC(N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: MNZFBHKDZZPJSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.51, ALogP 3.54, HBA 8, HBD 1, PSA 89.63, QED 0.61
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: PGLKRUYLXJOPIV-LOAJIVSNSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 454.43, ALogP 2.94, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: ZZZLBPFCYOBPQV-TVJRNMROSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 371.42, ALogP 1.43, HBA 8, HBD 1, PSA 93.29, QED 0.87
Compound (SMILES): Nc1ncc(-c2cc([C@H]3CC[C@@H](N4CCOCC4)C3)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F
InChIKey: KMFOIWZTOHMJCH-BHYGNILZSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 478.52, ALogP 3.24, HBA 8, HBD 1, PSA 89.63, QED 0.68