lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
InChIKey: ZAMYFBONNUIDDG-UWHLTILDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: AlphaScreen Assay: In AlphaScreen, when the donor and acceptor beads are close in proximity, a series of photochemical events will give rise to a fluorescent signal upon light activation. Here we use biotinylated poly-(Glu, Tyr) 4:1 as the kinase substrate, streptavidin-coated donor beads and anti-phosphortyrosine antibody PY100-coated acceptor beads. Upon phosphorylation, the peptide substrate can bind to both donor and acceptor beads, thus gives rise to fluorescence. Compounds, ATP, biotinylated poly-(Glu, Tyr) and kinases are mixed in a volume of 20 μL for 1 hr at ambient temperature using Greiner 384-well white clear bottom medium binding plates. Then 10 uL solution containing 15-30 mg/mL AlphaScreen beads, 75 mM Hepes, pH 7.4, 300 mM NaCl, 120 mM EDTA, 0.3% BSA and 0.03% Tween-20 is added to each well. After 2-16 hr incubation of the beads, plates are read in a Perkin Elmer AlphaQuest reader (available from PerkinElmer Life and Analytical Sciences, Inc., of Boston Mass.).
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.33, ALogP 4.25, HBA 8, HBD 1, PSA 83.96, QED 0.56
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3F)cc2)c2cc(C)cc(C)c2n1
InChIKey: PBVSVNBYMXGULL-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 21554 nM (pChEMBL 4.665999889373779)
Descriptors: MW 463.94, ALogP 5.95, HBA 5, HBD 3, PSA 78.94, QED 0.33
Compound (SMILES): Cl.Nc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: IVVLDDIFMWYMMH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 405.51, ALogP 2.64, HBA 8, HBD 3, PSA 101.1, QED 0.61
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cccc(Cl)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: PYKOOVIJONGULF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 510.96, ALogP 5.53, HBA 7, HBD 1, PSA 91.62, QED 0.34
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C4CCC4)c4ncnc(N)c34)cc2s1
InChIKey: DXLPZZZMFCRDMY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 550.65, ALogP 5.04, HBA 10, HBD 2, PSA 133.61, QED 0.31
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Cl)c34)n(-c3ccccc3)c(=O)c12
InChIKey: HSOJFTMWENNQOS-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.91, ALogP 5.4, HBA 5, HBD 2, PSA 75.6, QED 0.4
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4S(C)(=O)=O)cc12
InChIKey: QUYZASXWBGIZNC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.5, ALogP 3.96, HBA 4, HBD 1, PSA 75.29, QED 0.68
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(c4ccccc4)CC3)nc2c1
InChIKey: QIJZATGHACNUOI-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 3098 nM (pChEMBL 5.510000228881836)
Descriptors: MW 546.65, ALogP 6.27, HBA 6, HBD 2, PSA 73.39, QED 0.25
Compound (SMILES): C=Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: NMWAOZPEEIODED-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 520.68, ALogP 5.8, HBA 6, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): Nc1cccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5cccc(N)c5)ccc4o3)cc2)c1
InChIKey: YBDJQYZOJVZMGL-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by malachite green dye based fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 535.61, ALogP 4.26, HBA 8, HBD 4, PSA 170.41, QED 0.22
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12
InChIKey: RKLGNXMPYTTYRU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.61, ALogP 5.57, HBA 8, HBD 2, PSA 111.85, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C4CCC4)c4ncnc(N)c34)cc2s1
InChIKey: DXLPZZZMFCRDMY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 550.65, ALogP 5.04, HBA 10, HBD 2, PSA 133.61, QED 0.31
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3ccccc3F)c(=O)c12
InChIKey: HAUSBEKIYVEYGP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 4.28, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)cn5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: WVMQKDOKTBOMEO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.57, ALogP 3.97, HBA 10, HBD 2, PSA 134.94, QED 0.36
Compound (SMILES): Nc1cccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5cccc(N)c5)ccc4o3)cc2)c1
InChIKey: YBDJQYZOJVZMGL-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 535.61, ALogP 4.26, HBA 8, HBD 4, PSA 170.41, QED 0.22
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: MBEYHRHXYBGJAN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523, ALogP 5.4, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12
InChIKey: RKLGNXMPYTTYRU-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 516.61, ALogP 5.57, HBA 8, HBD 2, PSA 111.85, QED 0.31
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3ccccc3F)c(=O)c12
InChIKey: HAUSBEKIYVEYGP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 4.28, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Cl)c34)n(-c3ccccc3)c(=O)c12
InChIKey: HSOJFTMWENNQOS-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.91, ALogP 5.4, HBA 5, HBD 2, PSA 75.6, QED 0.4
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: MBEYHRHXYBGJAN-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 523, ALogP 5.4, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2)cn1
InChIKey: VOCNRPSKUVPJCF-CALCHBBNSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 518.01, ALogP 4.83, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[n+]([O-])cc3)cc2F)C[C@H](C)O1
InChIKey: DIJHIJMLWZYVAL-IYBDPMFKSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 519.98, ALogP 3.76, HBA 6, HBD 1, PSA 102.65, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3cocn3)cc2)cn1
InChIKey: SVGOTDQNYSIGHW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 495.99, ALogP 5.39, HBA 6, HBD 1, PSA 102.16, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3CCOCC3)cc2)c[n+]1[O-]
InChIKey: RUOFJKXDQYEWCJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 487.97, ALogP 3.15, HBA 6, HBD 1, PSA 102.65, QED 0.33
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(F)c1
InChIKey: AUCCSTCHDWDFTJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.93, ALogP 3.74, HBA 6, HBD 1, PSA 88.6, QED 0.55
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[nH]n3)cc2F)CCOCC1
InChIKey: SYPVLEFCVYUKGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 477.95, ALogP 4.3, HBA 5, HBD 2, PSA 101.15, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2F)C[C@H](C)O1
InChIKey: DFMFBKHBACRILC-IYBDPMFKSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 503.98, ALogP 4.52, HBA 6, HBD 1, PSA 88.6, QED 0.5
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccc[n+]([O-])c3)cc2)CCOCC1
InChIKey: RAMAQVUCIPMWQL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.98, ALogP 4.07, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)c[n+]1[O-]
InChIKey: ITIVVPSRJXMQDB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 501, ALogP 4.38, HBA 5, HBD 1, PSA 99.41, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)n1
InChIKey: DEJQEPBWGLUZJS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.01, ALogP 5.14, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): O=C(c1cccnc1)c1cc(F)c(F)cc1NS(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: OAVHJORNCVCOLH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 459.47, ALogP 3.23, HBA 6, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1)c1cocn1
InChIKey: NQUCDXFIYNUFOU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.96, ALogP 5.08, HBA 6, HBD 1, PSA 102.16, QED 0.37
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccccn3)cc2)CCOCC1
InChIKey: XFAMXEZYVPBVMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 470.98, ALogP 4.83, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cccnc3)cc2)CCOCC1
InChIKey: IURAIAJMBHUDBN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 470.98, ALogP 4.83, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(CCc2ncco2)cc1
InChIKey: ZOUPHAYDPRGXKH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 467.93, ALogP 4.54, HBA 6, HBD 1, PSA 102.16, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)cn1
InChIKey: JDQACCWHYLNTAT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.01, ALogP 5.14, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1)c1ncco1
InChIKey: KXUMINWXDVBKRS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.96, ALogP 5.08, HBA 6, HBD 1, PSA 102.16, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[nH]n2)cc1
InChIKey: RQXYQJPSWSQVJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 417.92, ALogP 4.39, HBA 4, HBD 2, PSA 91.92, QED 0.6
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1)c1ncco1
InChIKey: QZUDQWONANYOHL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 497.96, ALogP 4.32, HBA 6, HBD 1, PSA 116.21, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2C(=O)c2cccnc2)cc1
InChIKey: CGNBINVSTGGRLK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.48, ALogP 4.69, HBA 4, HBD 1, PSA 76.13, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3ncco3)cc2)c[n+]1[O-]
InChIKey: GWHVRWCMAXZEBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 511.99, ALogP 4.63, HBA 6, HBD 1, PSA 116.21, QED 0.22
Compound (SMILES): O=C(c1ccc[n+]([O-])c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: VQBJQDJWFYBJQV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 473.94, ALogP 2.84, HBA 6, HBD 1, PSA 102.65, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3ncco3)cc2)cn1
InChIKey: BEEBVQCHEBDNID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 495.99, ALogP 5.39, HBA 6, HBD 1, PSA 102.16, QED 0.34
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2scnc2c1
InChIKey: YGDXDNYHCIZQJZ-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 378.46, ALogP 4.45, HBA 6, HBD 1, PSA 79.21, QED 0.57
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2scnc2c1
InChIKey: BIHUZIWQHCHYBI-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 390.47, ALogP 4.59, HBA 6, HBD 1, PSA 79.21, QED 0.55
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc(-c2ccccc2)co1
InChIKey: CPKQNJVWDKEEIN-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 387.44, ALogP 5.1, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4ccccc4s3)c(N3CCCCC3)nc2c1
InChIKey: AMPOKVPBVDAJRO-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 389.48, ALogP 5.2, HBA 5, HBD 1, PSA 66.32, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4ccccc4s3)c(N3CCCCCC3)nc2c1
InChIKey: GXQFYXYVMFMIDV-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 403.51, ALogP 5.59, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2s1
InChIKey: OZVSQJWMHMBDFU-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 407.47, ALogP 5.34, HBA 5, HBD 1, PSA 66.32, QED 0.5
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2s1
InChIKey: ZYWQUHYHWUQXTN-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 378.46, ALogP 4.45, HBA 6, HBD 1, PSA 79.21, QED 0.57
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2s1
InChIKey: MWZLPHYVHKHONG-LBPRGKRZSA-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 390.47, ALogP 4.59, HBA 6, HBD 1, PSA 79.21, QED 0.55
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2nccnc2c1
InChIKey: OJJFMHJYKUPPEF-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 373.42, ALogP 3.78, HBA 6, HBD 1, PSA 92.1, QED 0.58
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1)C1CC1
InChIKey: LJRGPOSGNRRDNU-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 377.38, ALogP 4.48, HBA 5, HBD 1, PSA 79.46, QED 0.56
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N3CCCC3)nc2c1
InChIKey: CQZZHWXGJVDZEC-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 377.38, ALogP 4.48, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-n1cnc2ccccc21
InChIKey: JODANXPMAYSDGT-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 3.51, HBA 6, HBD 1, PSA 84.14, QED 0.6
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1)C1CC1
InChIKey: VPXQOCGZRDUCFL-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 358.4, ALogP 4.07, HBA 4, HBD 2, PSA 82.11, QED 0.57
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc4[nH]ccc4c3)c(N3CCCCC3)nc2c1
InChIKey: SVJHJKJDYXZCKX-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 372.43, ALogP 4.47, HBA 4, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): C[C@H]1COCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1
InChIKey: MWGREAUBIXKKTG-ZDUSSCGKSA-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 388.43, ALogP 3.7, HBA 5, HBD 2, PSA 91.34, QED 0.56
Compound (SMILES): COC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1
InChIKey: PZFJVXSVUNLVFI-QGZVFWFLSA-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 402.45, ALogP 4.09, HBA 5, HBD 2, PSA 91.34, QED 0.52
Compound (SMILES): COC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIKey: ZXNMEEGSADJYDY-MRXNPFEDSA-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 421.43, ALogP 4.5, HBA 6, HBD 1, PSA 88.69, QED 0.51
Compound (SMILES): CC[C@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIKey: SPJIAKWTNRHZMZ-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 393.42, ALogP 5.12, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1
InChIKey: WKQMDQNONJBZHA-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 347.37, ALogP 4.56, HBA 5, HBD 2, PSA 88.25, QED 0.56
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(C(F)(F)F)ccc2o1
InChIKey: ALWFXOVXTPUVFP-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 429.4, ALogP 5.6, HBA 5, HBD 1, PSA 79.46, QED 0.45
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(C(F)(F)F)ccc2o1
InChIKey: BZWQHBQSQXXJOM-LBPRGKRZSA-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 441.41, ALogP 5.75, HBA 5, HBD 1, PSA 79.46, QED 0.44
Compound (SMILES): C[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1
InChIKey: YOVIPOGPVUTULK-AWEZNQCLSA-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 386.46, ALogP 4.86, HBA 4, HBD 2, PSA 82.11, QED 0.53
Compound (SMILES): CC[C@@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIKey: SPJIAKWTNRHZMZ-GFCCVEGCSA-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 393.42, ALogP 5.12, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCC[C@@H]3C)ccc2[nH]1
InChIKey: CQGCVTTTZQCQSM-AWEZNQCLSA-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 386.46, ALogP 4.77, HBA 4, HBD 2, PSA 82.11, QED 0.53
Compound (SMILES): Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)ccc2[nH]1
InChIKey: QGGBKOZHYLWKJJ-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 374.44, ALogP 4.63, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(-c2ccccc2)o1
InChIKey: DMWNCWWWTSTMTC-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 387.44, ALogP 5.1, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccoc1
InChIKey: RFGTWQYPVQBVOL-NSHDSACASA-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 323.35, ALogP 3.58, HBA 5, HBD 1, PSA 79.46, QED 0.79
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc[nH]c1
InChIKey: ZCVMKLHFUPBOIS-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 310.36, ALogP 3.17, HBA 4, HBD 2, PSA 82.11, QED 0.77
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1coc2ccccc12
InChIKey: SOOFJAKEDDEPQZ-ZDUSSCGKSA-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 373.41, ALogP 4.73, HBA 5, HBD 1, PSA 79.46, QED 0.56
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1occc1-c1ccccc1
InChIKey: HATAMFMJUBVBNF-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 387.44, ALogP 5.1, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(-c2ccc(F)cc2)o1
InChIKey: PKQBRVJKVBCSBD-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 405.43, ALogP 5.24, HBA 5, HBD 1, PSA 79.46, QED 0.49
Compound (SMILES): Cc1coc2ccc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc12
InChIKey: CHAQZNLBANSVJR-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 375.43, ALogP 4.89, HBA 5, HBD 1, PSA 79.46, QED 0.55
Compound (SMILES): Cc1c[nH]c2ccc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc12
InChIKey: KVXWDHUOLVPLHD-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 374.44, ALogP 4.63, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): C[C@@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2
InChIKey: SEQCVAKNODWCHG-GFCCVEGCSA-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): Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCCC[C@@H]3C)ccc2[nH]1
InChIKey: ZYEKSELKTXPICM-HNNXBMFYSA-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 400.48, ALogP 5.16, HBA 4, HBD 2, PSA 82.11, QED 0.5
Compound (SMILES): Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C3CC3)ccc2[nH]1
InChIKey: AJBJYEBLRRYFOC-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 372.43, ALogP 4.38, HBA 4, HBD 2, PSA 82.11, QED 0.56
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cnn(C)c1
InChIKey: WBKXSDADWYREDG-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 325.37, ALogP 2.57, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cnn(-c2ccccc2)c1
InChIKey: WHNRCQHDAMFUGE-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 387.44, ALogP 4.03, HBA 6, HBD 1, PSA 84.14, QED 0.56
Compound (SMILES): C[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ncc2c1
InChIKey: KVWYGRCUHYDUPM-INIZCTEOSA-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 465.52, ALogP 3.98, HBA 7, HBD 2, PSA 111.13, QED 0.41
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)c(O)cc2nc1-c1ccc2[nH]ncc2c1
InChIKey: TXIFVEJVMDXVNX-NSHDSACASA-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 389.42, ALogP 3.57, HBA 6, HBD 3, PSA 115.23, QED 0.49
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]nnc2c1
InChIKey: YUTKSZYHIIBKOW-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 362.39, ALogP 3.11, HBA 6, HBD 2, PSA 107.89, QED 0.57
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)nnn2C
InChIKey: SJIVTQMUSLGHTI-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 376.42, ALogP 3.12, HBA 7, HBD 1, PSA 97.03, QED 0.58
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]nnc2c1
InChIKey: AGQDKECPRXZSBF-NSHDSACASA-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 374.4, ALogP 3.26, HBA 6, HBD 2, PSA 107.89, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ncc2c1
InChIKey: XGUYTFZQPPQDRB-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 409.45, ALogP 4.51, HBA 5, HBD 2, PSA 95, QED 0.44
Compound (SMILES): C[C@@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ncc2c1
InChIKey: VKLQVNOXLJTORI-HNNXBMFYSA-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 423.48, ALogP 5.07, HBA 5, HBD 2, PSA 95, QED 0.41
Compound (SMILES): Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCN(c4ccccn4)C[C@@H]3C)ccc2[nH]1
InChIKey: HPPMXSBQQANRQW-SFHVURJKSA-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 478.56, ALogP 4.89, HBA 6, HBD 2, PSA 98.24, QED 0.38
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1
InChIKey: VJBLVFBNENQLSC-MRXNPFEDSA-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 405.35, ALogP 4.67, HBA 4, HBD 1, PSA 66.32, QED 0.64