lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(CC2CCN(c3nc4ccncc4nc3NCC(F)F)CC2)c(F)c1
InChIKey: GYECBCFRORYZQZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 419.43, ALogP 4.44, HBA 5, HBD 1, PSA 53.94, QED 0.6
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIKey: CBQWAEFCBBETBF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.48, ALogP 4.64, HBA 5, HBD 1, PSA 53.94, QED 0.67
Compound (SMILES): Fc1ccc(F)c(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: ZZTVQXSUPCNJPQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.43, ALogP 3.93, HBA 6, HBD 1, PSA 63.17, QED 0.7
Compound (SMILES): Fc1cc(F)c(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: KIYDRKFDNJZQQQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.42, ALogP 4.06, HBA 6, HBD 1, PSA 63.17, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1c(F)cc(Cl)cc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: LMMFBEJAJNMTDY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.89, ALogP 4.63, HBA 6, HBD 1, PSA 71.01, QED 0.58
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1cc(Cl)ccc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: AFJICVRORVXILI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.9, ALogP 4.49, HBA 6, HBD 1, PSA 71.01, QED 0.61
Compound (SMILES): Fc1ccc(F)c(C(F)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1
InChIKey: JIRAWGOWJRZGJS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.45, ALogP 4.8, HBA 5, HBD 1, PSA 53.94, QED 0.65
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCC([C@H](F)c4cc(F)ccc4F)CC3)nc2cn1
InChIKey: NZABAQPLUXTEIV-NRFANRHFSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.47, ALogP 5.11, HBA 5, HBD 1, PSA 53.94, QED 0.61
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: WIQJNWGHAUQLDD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.45, ALogP 4.4, HBA 6, HBD 1, PSA 74.07, QED 0.66
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCC(C(F)c4cc(F)ccc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: XFDDRLAKLJTESG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.47, ALogP 5.28, HBA 5, HBD 1, PSA 64.84, QED 0.59
Compound (SMILES): N#Cc1cc2nc(NC3CC3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: KIBQLULQTUHBJZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.47, ALogP 4.21, HBA 6, HBD 1, PSA 77.73, QED 0.67
Compound (SMILES): Fc1ccc(CC2CCN(c3nc4cc(F)c(F)cc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: MWKPXFPFLXNFRU-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.45, ALogP 5.22, HBA 4, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): Fc1ccc(CC2CCN(c3nc4cc(F)ccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: DKCXHPBMKVJUTI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 412.46, ALogP 5.08, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCC(C(F)c4ccc(F)cc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: QOIVGCOQQBGMFB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.47, ALogP 5.28, HBA 5, HBD 1, PSA 64.84, QED 0.59
Compound (SMILES): COc1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1
InChIKey: SMYGVDLPXIKJTR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 391.48, ALogP 3.66, HBA 7, HBD 1, PSA 72.4, QED 0.69
Compound (SMILES): O=C(c1cccc(Cl)c1)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: WXKPDWZORKVOKB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.91, ALogP 4.35, HBA 6, HBD 1, PSA 71.01, QED 0.63
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2/C=C2\NC(=S)NC2=O)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: XTDGEEYJVXSNTH-HJCFUPBFSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 1.88, HBA 6, HBD 3, PSA 89.18, QED 0.48
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccnc3[nH]ccc23)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: NJDQBNXPAKWUAM-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.46, ALogP 4.08, HBA 5, HBD 2, PSA 76.73, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2cc(C(=O)N(C)C)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: GPPHWEXEFZKXIU-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.49, ALogP 3.23, HBA 5, HBD 2, PSA 84.15, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2cc(C(=O)NCCO)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DDNMDJUQTZTHLZ-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.49, ALogP 2.25, HBA 6, HBD 4, PSA 113.17, QED 0.42
Compound (SMILES): CC(O)CNC(=O)c1c[nH]c(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)c1
InChIKey: MMVIGHDGYSRUST-GICMACPYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.52, ALogP 2.64, HBA 6, HBD 4, PSA 113.17, QED 0.4
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2c[nH]c3ncccc23)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: KEJWMKXOXIHULX-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 441.46, ALogP 4.08, HBA 5, HBD 2, PSA 76.73, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2cc(C(=O)N[C@@H](C)CO)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: BVQCGCNLGYJZQJ-LSDHHAIUSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.52, ALogP 2.64, HBA 6, HBD 4, PSA 113.17, QED 0.4
Compound (SMILES): CC(=O)N1CC=C(c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)CC1
InChIKey: NTPUBSGHRKTLGJ-OAHLLOKOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 448.49, ALogP 3.17, HBA 5, HBD 1, PSA 68.36, QED 0.78
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C2CCNCC2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DGHBVBRRFHKYQQ-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.47, ALogP 3, HBA 5, HBD 2, PSA 60.08, QED 0.81
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C2CCN(C=O)CC2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: FEFRUQOUTOFWRA-OAHLLOKOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.48, ALogP 2.87, HBA 5, HBD 1, PSA 68.36, QED 0.73
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2/C=C2\NC(=N)NC2=O)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: UWXYHLMXQMUTBQ-HJCFUPBFSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 434.43, ALogP 1.53, HBA 6, HBD 4, PSA 113.03, QED 0.54
Compound (SMILES): NC(=O)c1c[nH]c(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C(F)(F)F)C2)c1
InChIKey: ZEMQWHCIWQWWTG-HNNXBMFYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.41, ALogP 3.17, HBA 5, HBD 3, PSA 106.93, QED 0.48
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2cc(C(=O)O)co2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: IEZULTCNPPAYSN-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 435.41, ALogP 3.49, HBA 6, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2cc(C(N)=O)co2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: ICAZEYNLLYXCTF-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 434.42, ALogP 2.89, HBA 6, HBD 2, PSA 104.28, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C2=CCN(C(=O)CCO)CC2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: AMRPMJSBNLHOPG-MRXNPFEDSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.52, ALogP 2.53, HBA 6, HBD 2, PSA 88.59, QED 0.66
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2cc3ccccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: NYZUJCKRSNPTKV-OAHLLOKOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.47, ALogP 4.68, HBA 4, HBD 2, PSA 63.84, QED 0.48
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C2=CCNCC2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: FPNPJJLRTVLQQY-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 406.46, ALogP 2.91, HBA 5, HBD 2, PSA 60.08, QED 0.82
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C2=CCN(C=O)CC2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: FKNRYRPIPKHSFE-OAHLLOKOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.47, ALogP 2.78, HBA 5, HBD 1, PSA 68.36, QED 0.73
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2nc(C(F)(F)F)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: PDDJJQYLALTMRN-LLVKDONJSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 459.4, ALogP 3.94, HBA 5, HBD 2, PSA 76.73, QED 0.58
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2nc(C(=N)N)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: NCWVFOCCZZEGGO-LLVKDONJSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.44, ALogP 2.21, HBA 6, HBD 4, PSA 126.6, QED 0.36
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2nc(C#N)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: PNJVQKDFYRZQGP-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 416.41, ALogP 2.8, HBA 6, HBD 2, PSA 100.52, QED 0.68
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2nc(C(N)=O)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: PWJODWZOFNAWSU-LLVKDONJSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 434.43, ALogP 2.02, HBA 6, HBD 3, PSA 119.82, QED 0.57
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2nc(-c3ccccc3)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: FVAPUTYKOPSGIF-MRXNPFEDSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 467.5, ALogP 4.59, HBA 5, HBD 2, PSA 76.73, QED 0.45
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2nc3cnccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: PCOZJRMZKUNDAD-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 442.45, ALogP 3.47, HBA 6, HBD 2, PSA 89.62, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2/C=C2\NC(=O)NC2=O)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: AWXNTHLONJVQDA-HJCFUPBFSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.41, ALogP 1.71, HBA 6, HBD 3, PSA 106.25, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C(=O)Nc2ccncc2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: JFOWMVTUVPUJGV-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.45, ALogP 3.18, HBA 6, HBD 2, PSA 90.04, QED 0.63
Compound (SMILES): C[C@@H]1CN(Cc2n[nH]nc2-c2ccc(C#N)cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: OQKDBCYTELZQQJ-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.43, ALogP 3.47, HBA 6, HBD 1, PSA 84.73, QED 0.69
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2cc(C#N)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: QXKUGWWWZKKPJB-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.42, ALogP 3.4, HBA 5, HBD 2, PSA 87.63, QED 0.68
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2cc(C(N)=O)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: VXRJXALRGFYVGN-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.44, ALogP 2.63, HBA 5, HBD 3, PSA 106.93, QED 0.57
Compound (SMILES): CNC(=O)c1c[nH]c(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)c1
InChIKey: GXDSXMZXWLPHBK-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.47, ALogP 2.89, HBA 5, HBD 3, PSA 92.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc(C#N)[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: FVVCHVYHORORNF-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.42, ALogP 3.4, HBA 5, HBD 2, PSA 87.63, QED 0.68
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc(C(N)=O)[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: YUFZXBIDIMTPEA-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.44, ALogP 2.63, HBA 5, HBD 3, PSA 106.93, QED 0.57
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2c[nH]c(C#N)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: YRUMXHSDIUUWLE-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.42, ALogP 3.4, HBA 5, HBD 2, PSA 87.63, QED 0.68
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2c[nH]c(C(N)=O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: MNNXECRAAFWONK-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.44, ALogP 2.63, HBA 5, HBD 3, PSA 106.93, QED 0.57
Compound (SMILES): CC/C(=C\CC[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(O)CC(=O)O
InChIKey: ASFDNWATWJWMLQ-RELFOFLUSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P62139
Assay: Inhibition of purified rabbit skeletal muscle protein phosphatase 1 using DiFMUP substrate incubated for 30 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 654.79, ALogP 3.42, HBA 11, HBD 5, PSA 204.96, QED 0.06
Compound (SMILES): CCC(/C=C/C(=O)O)=C\CC[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O
InChIKey: SBYRDFXBMBXOAD-HHUJSAGPSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P62139
Assay: Inhibition of purified rabbit skeletal muscle protein phosphatase 1 using DiFMUP substrate incubated for 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 636.78, ALogP 4.22, HBA 10, HBD 4, PSA 184.73, QED 0.06
Compound (SMILES): CCC(/C=C/C(=O)O)=C\[C@@H](O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O
InChIKey: CZXJUOJNPZPZGR-PBVSRSICSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P62139
Assay: Inhibition of purified rabbit skeletal muscle protein phosphatase 1 using DiFMUP substrate incubated for 30 mins
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 652.78, ALogP 3.19, HBA 11, HBD 5, PSA 204.96, QED 0.05
Compound (SMILES): CCC(/C=C/C(=O)O)=C\[C@H](O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O
InChIKey: CZXJUOJNPZPZGR-SHZHNQJTSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P62139
Assay: Inhibition of purified rabbit skeletal muscle protein phosphatase 1 using DiFMUP substrate incubated for 30 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 652.78, ALogP 3.19, HBA 11, HBD 5, PSA 204.96, QED 0.05
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: DZRUCRKWBXDZRX-LBPRGKRZSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 4.12, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCC3)nc2c1
InChIKey: TXNZOFPTVURAEY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 4.12, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2c1
InChIKey: QYKVCCCMPASUMG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 4.51, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2
InChIKey: YRKANMKKKIUCMP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 3.57, HBA 6, HBD 1, PSA 84.78, QED 0.76
Compound (SMILES): COCC1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1
InChIKey: BESVKGQEYPPWDB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 4, HBA 5, HBD 1, PSA 75.55, QED 0.7
Compound (SMILES): CC1(C)CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1
InChIKey: WFZHQPVGJAHSMC-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 379.44, ALogP 4.76, HBA 4, HBD 1, PSA 66.32, QED 0.71
Compound (SMILES): CC1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1
InChIKey: ZRGDEEHQBXOIQU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 4.37, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCO2
InChIKey: RCCVMGLYQAFOIY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 3.61, HBA 6, HBD 1, PSA 84.78, QED 0.74
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2
InChIKey: SEQCVAKNODWCHG-LBPRGKRZSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 3.71, HBA 6, HBD 1, PSA 84.78, QED 0.74
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1
InChIKey: CNSXSBHPCWLUCI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 4.32, HBA 4, HBD 2, PSA 82.11, QED 0.57
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccncc1
InChIKey: NBFBCBUZNAPMHI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 3.23, HBA 5, HBD 1, PSA 79.21, QED 0.79
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2nccn2c1
InChIKey: WBPJYDOVOKDDEU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.41, ALogP 3.49, HBA 6, HBD 1, PSA 83.62, QED 0.6
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1
InChIKey: CWSJBZCDRYNELY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.59, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): COc1ccc(C2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1
InChIKey: GJVIFNUGJGZAAJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 5.39, HBA 5, HBD 1, PSA 75.55, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: VDKYIZMOOPPJRF-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 2.08, HBA 6, HBD 1, PSA 103.7, QED 0.7
Compound (SMILES): O=C1CN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CCN1
InChIKey: JSWQYEUTVFKVSA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 366.35, ALogP 2.07, HBA 5, HBD 2, PSA 95.42, QED 0.74
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCNCC1
InChIKey: YBSWQCILJHSKIU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 3.32, HBA 5, HBD 2, PSA 78.35, QED 0.72
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCOCC1
InChIKey: ZOIQHJYRKIJRGL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 381.41, ALogP 3.75, HBA 5, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCCC1
InChIKey: PZHDDPXCAAUDKJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 4.51, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)s1
InChIKey: GECQESOIABNQFL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 4.21, HBA 5, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cccs1
InChIKey: LBVJIOYUNKVJGB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 3.9, HBA 5, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CC(=O)N(C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1
InChIKey: NHXLUQIXGAZLHB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 422.46, ALogP 3.58, HBA 5, HBD 1, PSA 86.63, QED 0.69
Compound (SMILES): CCc1sc(N2CCOCC2)nc1COc1cc(OC)cc2oc(-c3cn4nc(C)ccc4n3)cc12
InChIKey: GKUNAFUZZXJXIS-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 by FLIPR assay
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 505.6, ALogP 4.89, HBA 10, HBD 0, PSA 87.15, QED 0.31
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: OAKIEKQVVBWIGL-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 by FLIPR assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 539.62, ALogP 5.86, HBA 9, HBD 0, PSA 94.99, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C#N)cc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: QUXPXDNVAYJRGA-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 by FLIPR assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 493.55, ALogP 6.03, HBA 9, HBD 0, PSA 98.47, QED 0.28
Compound (SMILES): COc1cc(OCc2nc(-c3ccc(C(=O)N(C)C)cc3)sc2C)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: WNVXICAYFNQIPF-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 by FLIPR assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 553.64, ALogP 6.17, HBA 9, HBD 0, PSA 94.99, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(COC(C)=O)cc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: IFJBKEYYHWJIDF-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 by FLIPR assay
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 540.6, ALogP 6.23, HBA 10, HBD 0, PSA 100.98, QED 0.21
Compound (SMILES): COc1cc(OCc2nc(-c3ccnc(F)c3)sc2C)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: WYIXGZUDGCSVKP-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 by FLIPR assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 501.54, ALogP 6, HBA 9, HBD 0, PSA 87.57, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(F)nc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: CCIZIVKNXWVTSY-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 by FLIPR assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 487.52, ALogP 5.7, HBA 9, HBD 0, PSA 87.57, QED 0.28
Compound (SMILES): COc1cc(OCc2nc(-c3cccc(COC(C)=O)c3)sc2C)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: TWQMDEUSPIYRSL-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 by FLIPR assay
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 554.63, ALogP 6.53, HBA 10, HBD 0, PSA 100.98, QED 0.2
Compound (SMILES): COc1cc(OCc2nc(-c3cccc(CO)c3)sc2C)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: LTCSWZNVWJGPRP-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 by FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 512.59, ALogP 5.96, HBA 9, HBD 1, PSA 94.91, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C)nc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: TXGFRMDTRAHSLG-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 by FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 483.55, ALogP 5.87, HBA 9, HBD 0, PSA 87.57, QED 0.29
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(Cl)nc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: UFRPUXTWLMJPDL-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 by FLIPR assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 503.97, ALogP 6.21, HBA 9, HBD 0, PSA 87.57, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: BYJBNSKAOGWMSB-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 by FLIPR assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 546.63, ALogP 5.57, HBA 10, HBD 0, PSA 108.82, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(N3CCC(F)(F)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: XLLCUJWQQUHRGJ-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 by FLIPR assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 511.55, ALogP 5.73, HBA 9, HBD 0, PSA 77.92, QED 0.29
Compound (SMILES): COc1cc(OCc2csc(N3CCN(S(C)(=O)=O)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: XCJTXDXMKDSVDB-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 by FLIPR assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 554.65, ALogP 3.58, HBA 11, HBD 0, PSA 115.3, QED 0.3
Compound (SMILES): COc1cc(OCc2csc(N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: MNLKQPCYJFNGAD-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 by FLIPR assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 641.74, ALogP 4.88, HBA 12, HBD 0, PSA 139.09, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(C3CCC(F)(F)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: RPEFTYYQOFNFRL-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 by FLIPR assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 510.57, ALogP 6.79, HBA 8, HBD 0, PSA 74.68, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(C3(c4cccc(Cl)c4)CCOCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: HLSIATBKRHHMOJ-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 by FLIPR assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 587.1, ALogP 7.24, HBA 9, HBD 0, PSA 83.91, QED 0.19