lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(C(F)(F)F)cc3)[nH]c2c1Cc1ccc(Cl)cc1
InChIKey: BQHRCRKIQNFUHX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.82, ALogP 5.26, HBA 3, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(Cc4ccccc4)c3[nH]2)cc1OC
InChIKey: DOCDSGGMTJNRDX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 3.61, HBA 5, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(Cc4ccc(Cl)cc4)c3[nH]2)cc1OC
InChIKey: NSEBYRNEYMXQMS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.87, ALogP 4.26, HBA 5, HBD 1, PSA 68.62, QED 0.53
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1O
InChIKey: NULXZQHTQSFRHZ-JOCHJYFZSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 472.93, ALogP 5.25, HBA 6, HBD 2, PSA 99.44, QED 0.4
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: MJTMTQQRDNWPGK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.32, ALogP 3.22, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: MJTMTQQRDNWPGK-JTQLQIEISA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.32, ALogP 3.22, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1S(N)(=O)=O
InChIKey: BXYCNACOQSAWFQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.48, ALogP 0.4, HBA 10, HBD 5, PSA 182.91, QED 0.38
Compound (SMILES): CC(C)c1cc(Cl)c(I)cc1Oc1cnc(NC(CO)CO)nc1N
InChIKey: SLFZPPMDQIQXGW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.72, ALogP 3, HBA 7, HBD 4, PSA 113.52, QED 0.45
Compound (SMILES): CC(C)c1cc(Cl)c(I)cc1Oc1cnc(N)nc1N
InChIKey: NMSUCFQIHHDYRP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 404.64, ALogP 3.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)(CO)CO)nc2N)cc1I
InChIKey: JVDBFDLYRVYCCM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 488.33, ALogP 2.74, HBA 8, HBD 4, PSA 122.75, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCCCCC3)nc2c1
InChIKey: CRNBFDSASPQSIZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.38, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1
InChIKey: JFVNRPQVVVJISO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 443.93, ALogP 6.03, HBA 4, HBD 1, PSA 66.32, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCOCC3)nc2c1
InChIKey: RVIHPCCTLCBNIH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.83, HBA 5, HBD 1, PSA 75.55, QED 0.79
Compound (SMILES): CN1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: WQLHETUGEZSAQT-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.14, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: TWTQQTMBJLBKKS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.82, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccn4)CC3)nc2c1
InChIKey: ALUNRJJRXDRTNS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 3.11, HBA 7, HBD 1, PSA 95.34, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1
InChIKey: ZPXWVIFNUUUDPR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 4.74, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc5ccccc5n4)CC3)nc2c1
InChIKey: SGEDGUNHRNELJK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 4.87, HBA 6, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): O=C(O)c1ccc2nc(N3CCCCCC3)c(-c3ccccc3)nc2c1
InChIKey: IOQRYMVDJHUTPG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.38, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(N3CCCCC3)c(-c3ccccc3)nc2c1
InChIKey: VBOLZYIAZQWHMQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 3.99, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(c4ccc(Cl)cc4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIKey: UKFDKTCZAAYLSR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 461.92, ALogP 6.17, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(c4cccc(Cl)c4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIKey: UDUVOFRHBXMEAU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 461.92, ALogP 6.17, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): COc1ccc(C2CCN(c3nc4ccc(C(=O)O)cc4nc3-c3ccc(F)cc3)CC2)cc1
InChIKey: DKHGDKUUKKIFFR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 5.53, HBA 5, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIKey: KPDGUUJODHKQHI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 429.46, ALogP 3.86, HBA 6, HBD 1, PSA 82.45, QED 0.53
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: UYXLKVMUTVFWMJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 478.47, ALogP 5.79, HBA 5, HBD 1, PSA 79.21, QED 0.4
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIKey: XNQAOBKHXBGGHD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 495.48, ALogP 6.54, HBA 4, HBD 1, PSA 66.32, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3CC3)cc(N3C(=O)OC[C@H]3C(C)C)c2)c(F)c1
InChIKey: QAFMSMLCHQICCA-NRFANRHFSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 396.46, ALogP 4.67, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(=O)oc4ccccc43)c2)cc1
InChIKey: AEHQLZRGGMTEMV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.5, ALogP 4.84, HBA 6, HBD 1, PSA 90.02, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3c(=O)oc4ccccc43)c2)cc1
InChIKey: RWHGQAGSVCDSDE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 450.5, ALogP 4.59, HBA 6, HBD 1, PSA 90.02, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)Cc4ccccc43)c2)cc1
InChIKey: LILYTSLDQVOVAO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.53, ALogP 4.91, HBA 4, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)Cc4ccccc43)c2)cc1
InChIKey: XUTUDMYKUNRZSS-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.53, ALogP 5.16, HBA 4, HBD 1, PSA 75.19, QED 0.46
Compound (SMILES): COc1cc(OCc2cccc(-c3cccc(C(F)(F)F)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HVCZYPOMZHLRBQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 4459 nM (pChEMBL 5.349999904632568)
Descriptors: MW 551.55, ALogP 7.49, HBA 8, HBD 0, PSA 71.02, QED 0.2
Compound (SMILES): COc1cc(OCc2cccc(-c3ccoc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QWYGESWGTOIWDM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.51, ALogP 6.06, HBA 9, HBD 0, PSA 84.16, QED 0.28
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C#N)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QJDXGILNNBHQDK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 509.55, ALogP 5.73, HBA 10, HBD 0, PSA 107.7, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIKey: DYFZGWGXKHXHBT-YTTGMZPUSA-N
Target: Mas-related G protein-coupled receptor X1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q1L4E8
Assay: Activation of rhesus monkey MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 648.74, ALogP 4.89, HBA 7, HBD 4, PSA 155.59, QED 0.09
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(Oc5ccccc5)c3)n4[C@@H](CCCNC(=N)N)C(N)=O)CC2C)c1
InChIKey: UQVCYLRXNFFGEG-BFZOCEIISA-N
Target: Mas-related G protein-coupled receptor X1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q1L4E8
Assay: Activation of rhesus monkey MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 658.81, ALogP 5.44, HBA 7, HBD 4, PSA 155.59, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCCc3ccccn3)ccc21
InChIKey: WHNYQHWYHHGWHD-LJAQVGFWSA-N
Target: Mas-related G protein-coupled receptor X1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q1L4E8
Assay: Activation of rhesus monkey MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 590.69, ALogP 4.15, HBA 7, HBD 5, PSA 174.03, QED 0.08
Compound (SMILES): CN(CCc1ccccn1)C(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BRYPYUOISATLPO-PMERELPUSA-N
Target: Mas-related G protein-coupled receptor X1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q1L4E8
Assay: Activation of rhesus monkey MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 604.72, ALogP 4.49, HBA 7, HBD 4, PSA 165.24, QED 0.09
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4c(c3)OCO4)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LVCJHIUPGAKASO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 68.19 nM (pChEMBL 7.170000076293945)
Descriptors: MW 527.56, ALogP 6.2, HBA 10, HBD 0, PSA 89.48, QED 0.24
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(F)c(C)n3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OXIIAVYOUMJDNB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2773 nM (pChEMBL 5.559999942779541)
Descriptors: MW 516.55, ALogP 6.31, HBA 9, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1ccc(-c2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)nc1
InChIKey: PIRVYNOHTBFSEF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 514.56, ALogP 5.87, HBA 10, HBD 0, PSA 93.14, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3cnsc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FFXFDFRJDPWERF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 65.88 nM (pChEMBL 7.179999828338623)
Descriptors: MW 490.57, ALogP 5.92, HBA 10, HBD 0, PSA 83.91, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(-c3cnc(OC)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: IDEORNGCCVYCFX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 515.55, ALogP 5.27, HBA 11, HBD 0, PSA 106.03, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(N4CCOCC4)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OGHHKZGLXZWYIH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 569.64, ALogP 5.7, HBA 11, HBD 0, PSA 96.38, QED 0.23
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C(=O)OC(C)(C)C)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ZLWUPXBJIJIQJF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 81.35 nM (pChEMBL 7.090000152587891)
Descriptors: MW 584.65, ALogP 6.82, HBA 11, HBD 0, PSA 110.21, QED 0.18
Compound (SMILES): COc1cc(OCc2cccc(-c3cncnc3)c2)c2cc(-c3cn4nc(C(C)(F)F)sc4n3)oc2c1
InChIKey: OCSOUVPYGDAZOO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2426 nM (pChEMBL 5.619999885559082)
Descriptors: MW 519.53, ALogP 6.36, HBA 9, HBD 0, PSA 87.57, QED 0.24
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(F)nc3)c2)c2cc(-c3cn4nc(C(C)(F)F)sc4n3)oc2c1
InChIKey: XKZVHHYEBUFCJG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 536.54, ALogP 7.1, HBA 8, HBD 0, PSA 74.68, QED 0.2
Compound (SMILES): COc1cc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cc(-c2cnc(OC)nc2)c1
InChIKey: ZFBVWXYOLVFQGN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 545.58, ALogP 5.27, HBA 12, HBD 0, PSA 115.26, QED 0.24
Compound (SMILES): COc1nn2cc(-c3nc4c(OCc5cccc(-c6ccoc6)c5)cccc4o3)nc2s1
InChIKey: PTMJOXUBYUAREQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 4996 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.47, ALogP 5.45, HBA 9, HBD 0, PSA 87.82, QED 0.34
Compound (SMILES): CCc1sc(-c2ccc(C(=O)N(C)C)cc2)nc1COc1cc(OC)cc2oc(-c3cn4nc(OC)sc4n3)cc12
InChIKey: BKKXFHYCELTMFP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 589.7, ALogP 6.19, HBA 11, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): COc1cc(OCc2csc(-c3cc(C)on3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: IMXMVBFSNWACTO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 495.54, ALogP 5.22, HBA 12, HBD 0, PSA 109.94, QED 0.29
Compound (SMILES): COc1cc(OCc2cscn2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ZFFMSCWJUSXCTP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2324 nM (pChEMBL 5.630000114440918)
Descriptors: MW 414.47, ALogP 4.26, HBA 10, HBD 0, PSA 83.91, QED 0.41
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEEBLYWBELVGPQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(C)(C)O)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WILKSHHHRGQDLY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 548.65, ALogP 6.15, HBA 11, HBD 1, PSA 104.14, QED 0.24
Compound (SMILES): COCCN(C)C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: IMLVEYAVSNLRRR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 605.7, ALogP 5.64, HBA 12, HBD 0, PSA 113.45, QED 0.19
Compound (SMILES): CNC(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: GPISVVPOYSSYDY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 547.62, ALogP 5.28, HBA 11, HBD 1, PSA 113.01, QED 0.27
Compound (SMILES): COc1cc(OCc2nc(-c3ccc(C(=O)N(C)CC#N)cc3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RACJERJJTUONSE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 600.68, ALogP 5.83, HBA 12, HBD 0, PSA 128.01, QED 0.19
Compound (SMILES): COc1cc(OCc2csc(C(C)C)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FFUXSEDNCPGYTG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 456.55, ALogP 5.38, HBA 10, HBD 0, PSA 83.91, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(N3CCCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OLFJSYFEVMJTBF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 513.6, ALogP 4.48, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): COc1cc(OCc2csc(C3CCSCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FKSXGCCUVMDANZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 514.65, ALogP 5.87, HBA 11, HBD 0, PSA 83.91, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(-c3cccc(C(=O)N(C)C)c3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DAHKOHGGOXTFGR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): COc1cc(OCc2nc(-c3ccc(C(=O)N(C)C)cc3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XNWDVNMZIFUADU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Inhibition of human PAR4 expressed in HEK293 cells assessed as Ala-(L-4-F-Phe)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-induced inhibition of calcium mobilization preincubated for 30 mins followed by Ala-(L-4-F-Phe)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly stimulation by FLIPR method
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 575.67, ALogP 5.93, HBA 11, HBD 0, PSA 104.22, QED 0.22
Compound (SMILES): COc1cc(OCc2csc(-c3ccnc(F)c3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SXPDDHWGSHXZBG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 509.54, ALogP 5.46, HBA 11, HBD 0, PSA 96.8, QED 0.26
Compound (SMILES): COc1cc(OCc2cccc(C3=CCOCC3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SRNIWQIVVVDOLO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 105.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 489.55, ALogP 5.6, HBA 9, HBD 0, PSA 80.25, QED 0.29
Compound (SMILES): COc1cc(OCc2ccnc(-c3ccnc(F)c3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QGDLVNWXOJELBV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 504.5, ALogP 4.79, HBA 11, HBD 0, PSA 109.69, QED 0.28
Compound (SMILES): COc1cc(OCc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GOQXRFYWUHPILG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 556.6, ALogP 4.96, HBA 11, HBD 0, PSA 117.11, QED 0.26
Compound (SMILES): COc1ccc(-c2nccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)n2)cc1
InChIKey: UEPOSULLGAYZQZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 515.55, ALogP 5.27, HBA 11, HBD 0, PSA 106.03, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(C3(O)CCOCC3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: BFJWHYCHYOUZLZ-HNNXBMFYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 87.64 nM (pChEMBL 7.059999942779541)
Descriptors: MW 524.57, ALogP 5.22, HBA 10, HBD 1, PSA 104.14, QED 0.31
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(c4ccccc4)CC3)c(N3CCC(c4ccccc4)CC3)nc2c1
InChIKey: XKCVTJZYYCAGBO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 492.62, ALogP 6.1, HBA 5, HBD 1, PSA 69.56, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3ccc(-c4nnn[nH]4)cc3nc2-c2ccc(OC)cc2)cc1
InChIKey: JXWYOCARONMUEH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight peptide as substrate incubated for 2 hrs under dark condition by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 4.16, HBA 7, HBD 1, PSA 98.7, QED 0.46
Compound (SMILES): CN(C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1)S(C)(=O)=O
InChIKey: ZDHMRLLHWVUSBY-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 440.53, ALogP 2.86, HBA 6, HBD 1, PSA 103.7, QED 0.65
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCCc4ccccc43)nc2c1
InChIKey: QNTAFDGTGJMGAA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 5.08, HBA 4, HBD 1, PSA 66.32, QED 0.54
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: KAHWLDVDHKQLSX-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 321.38, ALogP 3.84, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)C1CC1
InChIKey: IITMEKDTKBWXSY-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 319.36, ALogP 3.59, HBA 4, HBD 1, PSA 66.32, QED 0.8
Compound (SMILES): COC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: GCWKGSYISCSWKX-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 363.42, ALogP 3.61, HBA 5, HBD 1, PSA 75.55, QED 0.75
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1
InChIKey: RSHYJNDBLZXSLE-OAHLLOKOSA-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 349.39, ALogP 2.96, HBA 5, HBD 2, PSA 86.55, QED 0.75
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: MODHPFWYLIVFGN-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 333.39, ALogP 3.98, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: JKKRYYTVQXUOKL-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 339.37, ALogP 3.98, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1
InChIKey: JSLJEZDXSJJQFG-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 351.41, ALogP 3.85, HBA 5, HBD 1, PSA 75.55, QED 0.75
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1
InChIKey: UZOQISATLXPBPB-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 387.36, ALogP 4.53, HBA 4, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: CALMFUDXDNPGQC-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 411.46, ALogP 5.09, HBA 5, HBD 1, PSA 75.55, QED 0.5
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)c(F)c1
InChIKey: ZWCJLTGYJAFRFZ-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 357.36, ALogP 4.12, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(Cl)cc1
InChIKey: PWGUMJNASSFPEW-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 355.83, ALogP 4.49, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)C1CCCC1
InChIKey: BKUWVWJDONBNID-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 347.42, ALogP 4.37, HBA 4, HBD 1, PSA 66.32, QED 0.76