lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)c(N3CCCCCC3)nc2c1
InChIKey: PJBHZDPZHSAROR-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 427.41, ALogP 4.7, HBA 6, HBD 1, PSA 84.78, QED 0.65
Compound (SMILES): N#Cc1ccccc1OC1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: PKKYRJDXIGJMDD-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 = 2883 nM (pChEMBL 5.539999961853027)
Descriptors: MW 386.46, ALogP 3.52, HBA 7, HBD 1, PSA 86.96, QED 0.72
Compound (SMILES): N#Cc1cccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc12.O=C(O)C(F)(F)F
InChIKey: WHPJEXNSVFMQEO-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.38, ALogP 4.7, HBA 6, HBD 1, PSA 68.08, QED 0.6
Compound (SMILES): N#Cc1cccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)nc12.O=C(O)C(F)(F)F
InChIKey: ZUCYRZUKIOAVMR-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 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 453.38, ALogP 4.7, HBA 6, HBD 1, PSA 68.08, QED 0.6
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccccc4Br)CC3)nc2c1
InChIKey: XYDPBAAWYASQLN-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 513.42, ALogP 3.35, HBA 7, HBD 1, PSA 102.22, QED 0.56
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: IHQMFQVJJNQXRY-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 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 459.54, ALogP 2.46, HBA 8, HBD 1, PSA 126.01, QED 0.62
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCN(c3nc4cc(C#N)ccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: MZUZHLAQDNJFHE-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 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 459.54, ALogP 2.46, HBA 8, HBD 1, PSA 126.01, QED 0.62
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(F)ccc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: DYFSMZWCIRAOCV-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.47, ALogP 3.68, HBA 6, HBD 1, PSA 68.08, QED 0.68
Compound (SMILES): CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCN(Cc2cc(F)ccc2F)CC1.O=C(O)C(F)(F)F
InChIKey: OVBJXAAJAYLKBK-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.48, ALogP 3.92, HBA 6, HBD 1, PSA 68.08, QED 0.67
Compound (SMILES): Fc1ccc(F)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: AYXRENMZVGFGPG-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.45, ALogP 3.2, HBA 6, HBD 1, PSA 57.18, QED 0.71
Compound (SMILES): N#Cc1ccc2nc(NC3CCC3)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1
InChIKey: OREWLCOQKKFZFI-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.94, ALogP 4.08, HBA 6, HBD 1, PSA 85.15, QED 0.65
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3nc4cc(C#N)ccc4nc3NC3CC3)CC2)c(C)cc1Cl.O=C(O)C(F)(F)F
InChIKey: UPMNDVFTBIMOGK-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.02, ALogP 3.86, HBA 7, HBD 1, PSA 102.22, QED 0.57
Compound (SMILES): Cc1c(Cl)cc(F)cc1S(=O)(=O)N1CCN(c2nc3cc(C#N)ccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
InChIKey: NIQFRDJXMCKROR-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 500.99, ALogP 3.69, HBA 7, HBD 1, PSA 102.22, QED 0.57
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: VYWIRJFVFUGBDZ-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 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 518.52, ALogP 3.49, HBA 8, HBD 1, PSA 111.45, QED 0.53
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: FKORAUKUFQWSQP-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 519.45, ALogP 3.41, HBA 8, HBD 1, PSA 102.22, QED 0.55
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: RQHUMQAPKCZZDB-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 536.97, ALogP 4.26, HBA 7, HBD 1, PSA 102.22, QED 0.52
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccc(C(F)F)cc1)N1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: OBQCFFWKOWAOQD-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 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 424.46, ALogP 3.5, HBA 6, HBD 1, PSA 74.25, QED 0.68
Compound (SMILES): FC(F)Oc1ccc(Cl)cc1CN1CCN(c2nc3cnccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
InChIKey: LZVRZCGOPVXYNX-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.92, ALogP 4.18, HBA 7, HBD 1, PSA 66.41, QED 0.57
Compound (SMILES): Fc1ccc(F)c(CN2CCN(c3nc4ccncc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: BCVMQJIPHSKTDB-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 396.45, ALogP 3.2, HBA 6, HBD 1, PSA 57.18, QED 0.71
Compound (SMILES): COc1cc2nc(NC3CC3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIKey: JNLQRHXCPJILIO-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.48, ALogP 4.35, HBA 6, HBD 1, PSA 63.17, QED 0.63
Compound (SMILES): CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCC(C(F)c2cc(F)ccc2F)CC1.O=C(O)C(F)(F)F
InChIKey: IZJKAYRRMVRFHB-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 439.49, ALogP 5.53, HBA 5, HBD 1, PSA 64.84, QED 0.57
Compound (SMILES): N#Cc1ccc2nc(N3CCC(C(F)c4ccc(F)cc4F)CC3)c(NC3CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: UHBBVENRKMTGFW-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.47, ALogP 5.28, HBA 5, HBD 1, PSA 64.84, QED 0.59
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCC(C(F)c4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIKey: KRFRCKYQYXOAIZ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.47, ALogP 5.11, HBA 5, HBD 1, PSA 53.94, QED 0.61
Compound (SMILES): COCCNc1nc2ccncc2nc1N1CCC(Cc2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: MUNOVTGVKVPTTH-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.47, ALogP 3.82, HBA 6, HBD 1, PSA 63.17, QED 0.59
Compound (SMILES): COCCNc1nc2ccc(C#N)cc2nc1N1CCC(C(F)c2ccc(F)cc2F)CC1
InChIKey: PUVHWXJPEVRETB-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 455.48, ALogP 4.77, HBA 6, HBD 1, PSA 74.07, QED 0.52
Compound (SMILES): Fc1ccc([C@H](F)C2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: VGLKUGVMUJBZJX-VEIFNGETSA-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 447.89, ALogP 5.46, HBA 5, HBD 1, PSA 53.94, QED 0.53
Compound (SMILES): Fc1ccc([C@@H](F)C2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: VGLKUGVMUJBZJX-BDQAORGHSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.89, ALogP 5.46, HBA 5, HBD 1, PSA 53.94, QED 0.53
Compound (SMILES): COCCNc1nc2ccncc2nc1N1CCC(Oc2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: LOXIOYAXTYRRJJ-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.44, ALogP 3.41, HBA 7, HBD 1, PSA 72.4, QED 0.59
Compound (SMILES): Cc1nccc2nc(NC3CC3)c(N3CCC(Cn4ccc(F)cc4=O)CC3)nc12
InChIKey: VUPMYPNPOWMYBG-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 408.48, ALogP 3.12, HBA 7, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCC(Cn4cc(Cl)ccc4=O)CC3)nc2c1
InChIKey: ANGGFHMLEYLBFG-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 434.93, ALogP 3.81, HBA 7, HBD 1, PSA 86.84, QED 0.66
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCC(Cn4cc(Cl)ccc4=O)CC3)nc2cn1
InChIKey: HCKHIDZTZVVYHI-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 424.94, ALogP 3.64, HBA 7, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): Fc1ccc(Cl)cc1C(F)(F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: RBWQIYAMJPQFER-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 447.89, ALogP 5.4, HBA 5, HBD 1, PSA 53.94, QED 0.57
Compound (SMILES): Cc1nccc2nc(NC3CC3)c(N3CCC(C(F)(F)c4cc(F)ccc4F)CC3)nc12
InChIKey: CWQBBCKXEGCVHD-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 445.46, ALogP 5.19, HBA 5, HBD 1, PSA 53.94, QED 0.55
Compound (SMILES): Fc1ccc(C(F)(F)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1
InChIKey: SVIHZHMLYVQANC-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.44, ALogP 4.89, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): N#Cc1cc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2cn1
InChIKey: OPCAETGRTOUXGY-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 438.46, ALogP 4.68, HBA 6, HBD 1, PSA 77.73, QED 0.62
Compound (SMILES): N#Cc1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1
InChIKey: YIRRGQRROMNKNW-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 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 386.46, ALogP 3.52, HBA 7, HBD 1, PSA 86.96, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
InChIKey: KRTGNLVLFHSAEK-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 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 387.49, ALogP 4.01, HBA 6, HBD 1, PSA 71.01, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIKey: ZHVPSAWVFMGIOK-VZYDHVRKSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.53, ALogP 4.51, HBA 6, HBD 1, PSA 74.25, QED 0.56
Compound (SMILES): CC(O)c1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: KZJFOAITMPLXRQ-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 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.5, ALogP 3.7, HBA 7, HBD 2, PSA 83.4, QED 0.65
Compound (SMILES): N#Cc1ccc(F)c(C(=O)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: HXNYFXUASVLMRT-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.46, ALogP 3.71, HBA 7, HBD 1, PSA 94.8, QED 0.63
Compound (SMILES): Fc1ccc(CC2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c(F)c1
InChIKey: ZSMHCVLQLCALPJ-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.9, ALogP 4.99, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cc2nc(NC3CC3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: UDDLUEJQXZPSPI-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.51, ALogP 3.63, HBA 7, HBD 1, PSA 83.48, QED 0.59
Compound (SMILES): CCOc1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: WZFMLQGMWIYZKW-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 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 405.5, ALogP 4.05, HBA 7, HBD 1, PSA 72.4, QED 0.64
Compound (SMILES): COc1ccc(OC2CCN(c3nc4ccncc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: BGAHYUSAPSQFRD-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 409.47, ALogP 3.79, HBA 7, HBD 1, PSA 72.4, QED 0.66
Compound (SMILES): COc1ccc(CN2CCN(c3nc4c(C#N)nccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: KZADNPUBTKPGGT-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 433.49, ALogP 2.94, HBA 8, HBD 1, PSA 90.2, QED 0.63
Compound (SMILES): CSc1ccc(OC2CCN(c3nc4cnncc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: BOCHUJULTYMMJP-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.52, ALogP 3.9, HBA 8, HBD 1, PSA 76.06, QED 0.59
Compound (SMILES): CCNc1nc2cnccc2nc1N1CCC(Oc2ccc(OC)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: LTJOEGMEOBYYKZ-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.45, ALogP 3.65, HBA 7, HBD 1, PSA 72.4, QED 0.68
Compound (SMILES): CC(C)Nc1cc(Cl)cc(C(=O)C2CCN(c3nc4ccc(C#N)cc4nc3NC(C)C)CC2)c1
InChIKey: ZZYGZUDTUOPHHK-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 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 491.04, ALogP 5.89, HBA 7, HBD 2, PSA 93.94, QED 0.4
Compound (SMILES): CC(C)Nc1nc2cc(C#N)ncc2nc1N1CCC(C(=O)c2cc(F)cc(F)c2)CC1.O=C(O)C(F)(F)F
InChIKey: ISBHPIKWXJCLJE-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 436.47, ALogP 4.09, HBA 7, HBD 1, PSA 94.8, QED 0.6
Compound (SMILES): CC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCC(C(=O)c2cc(F)cc(F)c2)CC1.O=C(O)C(F)(F)F
InChIKey: FZMQZJZUVUCOHV-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.54, ALogP 3.92, HBA 7, HBD 1, PSA 91.32, QED 0.53
Compound (SMILES): CC(C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(C#N)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: HCKQLTGISDMWHB-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 407.45, ALogP 3.3, HBA 8, HBD 1, PSA 99.85, QED 0.69
Compound (SMILES): CC(C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(Cl)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: FHMYGWQCNIPOTH-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.89, ALogP 4.08, HBA 7, HBD 1, PSA 76.06, QED 0.67
Compound (SMILES): COc1cccc(CN2CCN(c3nc4cnncc4nc3NC(C)C)CC2)c1.O=C(O)C(F)(F)F
InChIKey: LQTYEAGUWWPPDB-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 393.5, ALogP 2.57, HBA 8, HBD 1, PSA 79.3, QED 0.68
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCC(S(=O)(=O)c4ccc(F)cc4)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIKey: JDDBYQHDBDUDIE-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 441.53, ALogP 3.49, HBA 7, HBD 1, PSA 88.08, QED 0.61
Compound (SMILES): CC(C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(OCF)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: KHWZOXVEZHCWQG-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.46, ALogP 3.73, HBA 8, HBD 1, PSA 85.29, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: BNAOFHUQQRNIPS-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.55, ALogP 2.57, HBA 7, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1cc(Cl)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIKey: XRLOFGSCTSJGBF-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 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 442.35, ALogP 4.47, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIKey: PMDAMFBCJQEURR-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 = 79620 nM (pChEMBL 4.099999904632568)
Descriptors: MW 442.35, ALogP 4.47, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): COc1cc(-c2cc(=O)n3nc(-c4ccc(Cl)cc4)nc3[nH]2)ccc1Cl
InChIKey: OZYBZQPFUXUBMW-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 387.23, ALogP 4.07, HBA 5, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): COc1cc(-c2cc(=O)n3nc(-c4ccc(F)cc4)nc3[nH]2)ccc1Cl
InChIKey: FDIFDUKIGOJXJC-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 370.77, ALogP 3.55, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: RAOAMFJWZVSJEJ-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 366.76, ALogP 3.13, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): COc1ccccc1-c1cc(=O)n2nc(-c3ccccc3)nc2[nH]1
InChIKey: NEYSEVNUIZRRAY-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 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(-c3ccccc3)nn12
InChIKey: JTXNHQOMBLVMSD-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 288.31, ALogP 2.75, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(-c4ccccc4)nc3[nH]2)cc1
InChIKey: UQDAVHRDGYRTOM-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 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): COc1cccc(-c2cc(=O)n3nc(-c4ccccc4)nc3[nH]2)c1
InChIKey: JHWFOTKKGZXIFH-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 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(-c4ccc(Cl)cc4)nc3[nH]2)cc1
InChIKey: LOABXUKSGIIGEP-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 352.78, ALogP 3.41, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): COc1ccc(-c2nc3[nH]c(-c4ccccc4)cc(=O)n3n2)cc1
InChIKey: XCEVIPJFBSPENU-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 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(-c3ccccc3Cl)nn12
InChIKey: OOPBJONMANEUOC-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 322.76, ALogP 3.41, HBA 4, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(=O)n3ncnc3[nH]2)cc1OC
InChIKey: LMMNYSOURIYKOY-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 272.26, ALogP 1.1, HBA 6, HBD 1, PSA 81.51, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2nc(Cc3ccccc3)nn12
InChIKey: YABVQOZGJCIWJP-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 346.35, ALogP 2.4, HBA 6, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2nc(-c3ccccn3)nn12
InChIKey: DMFOBXCIYIASIY-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 330.31, ALogP 1.42, HBA 7, HBD 2, PSA 117.51, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2nc(-c3ccccn3)nn12
InChIKey: KRHXODCCUZVENL-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 329.32, ALogP 2.02, HBA 6, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): Cc1nc2[nH]c(-c3ccc4[nH]ncc4c3)cc(=O)n2n1
InChIKey: NNRSKVZBLQFJPU-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 266.26, ALogP 1.27, HBA 5, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): CCc1nc2[nH]c(-c3ccc4[nH]ncc4c3)cc(=O)n2n1
InChIKey: ZCFXTHAIGFSTJO-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 280.29, ALogP 1.52, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CCc1nc2[nH]c(-c3ccc4[nH]nnc4c3)cc(=O)n2n1
InChIKey: IAJRDEVEQABHKY-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 281.28, ALogP 0.92, HBA 6, HBD 2, PSA 104.62, QED 0.57
Compound (SMILES): CNC(=O)c1nc2[nH]c(-c3ccc4[nH]nnc4c3)cc(=O)n2n1
InChIKey: FFVIDUWVFURSQD-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 310.28, ALogP -0.28, HBA 7, HBD 3, PSA 133.72, QED 0.47
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2nc(-c3ccc(Cl)c(Cl)c3)nn12
InChIKey: ALUATTYGRZIAGY-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 397.23, ALogP 3.93, HBA 5, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2nc(-c3ccc(Cl)c(Cl)c3)nn12
InChIKey: MQZPNGFPAXHOQO-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 398.21, ALogP 3.33, HBA 6, HBD 2, PSA 104.62, QED 0.47
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2nc(-c3cccc(Cl)c3)nn12
InChIKey: XSOFJVDGHHCKIT-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 362.78, ALogP 3.28, HBA 5, HBD 2, PSA 91.73, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2nc(-c3cccc(Cl)c3)nn12
InChIKey: MKKLXWKEOXQZHW-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 363.77, ALogP 2.68, HBA 6, HBD 2, PSA 104.62, QED 0.5
Compound (SMILES): CC(C)c1nc2[nH]c(-c3ccc4[nH]nnc4c3)cc(=O)n2n1
InChIKey: AYKRZEOJZNORJV-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 295.31, ALogP 1.48, HBA 6, HBD 2, PSA 104.62, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3ccc(S(N)(=O)=O)cc3nc2-c2ccc(OC)cc2)cc1
InChIKey: HSAOXGCKBOMQMX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant N-terminal GST-tagged human PASK kinase domain (981 to end residues) expressed in baculovirus-infected Sf9 cells using MBP as substrate incubated for 10 mins followed by ATP addition and measured after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 3.63, HBA 6, HBD 1, PSA 104.4, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)nc2c1
InChIKey: AAONWXGXKHTPHH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain 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 435.51, ALogP 3.89, HBA 6, HBD 1, PSA 90.41, QED 0.49
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1Cc1ccccc1F
InChIKey: VNNBILOBQFFMNS-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 IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 435.5, ALogP 3.52, HBA 5, HBD 2, PSA 73.49, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(Cl)cc1
InChIKey: QRRQYFWEAAHVDS-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 IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 437.93, ALogP 4.04, HBA 5, HBD 2, PSA 73.49, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1cccc(C(F)(F)F)c1
InChIKey: ZAIMYZSKAJFZDA-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 IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 471.48, ALogP 4.41, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): C[C@H]1CN(Cc2c[nH]nc2-c2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DUVWKEKBPDZXHD-ZDUSSCGKSA-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 IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.44, ALogP 3.64, HBA 6, HBD 2, PSA 94.05, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)cc(-c1ccc(F)cc1)n2-c1ccc(F)cc1
InChIKey: PVMWGAPSZGASHL-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 349.34, ALogP 5.27, HBA 2, HBD 1, PSA 42.23, QED 0.55
Compound (SMILES): O=C(O)/C=C/c1cnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIKey: HUCJLJQWRXBZMS-MDZDMXLPSA-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 338.31, ALogP 4.19, HBA 3, HBD 1, PSA 63.08, QED 0.72
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3O)c(-c3ccccc3O)nc2c1
InChIKey: IJTQJAGPUCIEKD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain 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 358.35, ALogP 4.07, HBA 5, HBD 3, PSA 103.54, QED 0.51
Compound (SMILES): Cc1nc2cc(C(=O)O)c(O)cc2nc1-c1ccccc1
InChIKey: FOLLIPRQSKTKTH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain 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 280.28, ALogP 3.01, HBA 4, HBD 2, PSA 83.31, QED 0.75
Compound (SMILES): COc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: QDOUPYCBACEGAR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain 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 446.46, ALogP 4.7, HBA 7, HBD 1, PSA 100, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(OCC)cc2)cc1
InChIKey: FLTJIYZKDSWARU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain 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 414.46, ALogP 5.46, HBA 5, HBD 1, PSA 81.54, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1
InChIKey: SNIAHSIXGCVNJS-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 method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 5.96, HBA 3, HBD 1, PSA 63.08, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)c1
InChIKey: MJSHHKCFUNJZHC-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain 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 370.36, ALogP 4.36, HBA 4, HBD 2, PSA 100.38, QED 0.55
Compound (SMILES): CN(c1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1)S(C)(=O)=O
InChIKey: MHTFVBFNZKPGGL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain 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 433.49, ALogP 4.06, HBA 5, HBD 1, PSA 100.46, QED 0.51