lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCCN1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: RHPAZATYVIIADQ-BMSWRWNDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.37, ALogP 3.08, HBA 3, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): O=C(NCC(F)(F)F)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XVBHHAONFFWGKQ-LXTVHRRPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 443.26, ALogP 3.89, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(NCCF)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: YXDGKTXZXASORL-QKPAOTATSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 407.28, ALogP 3.3, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CNCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ACXYPIIBNLNNHK-YYIAUSFCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 418.34, ALogP 2.55, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): O=C(NCC1CCCO1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: IVRUXPYIWXKXHV-BMSWRWNDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.36, ALogP 3.51, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(NCC1CCC(O)CC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: BEZYPTQJUJIMQB-YVYWJFGLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.41, ALogP 3.88, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CCSCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OZAUEVZGPQBNNT-XMTFNYHQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 449.41, ALogP 4.09, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: VJQMMJXRAPFMBC-IJQZUKMQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 502.5, ALogP 4.84, HBA 3, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): O=C(NC1CCCNC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: YQPMWFLCMQLOSR-LHSROCTLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 444.37, ALogP 3.08, HBA 3, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: FDGBDJZIWPHYHT-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 504.43, ALogP 3.86, HBA 4, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): CC(CO)NCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: AXEVIDYKESCKDK-SMXSEESUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 462.39, ALogP 2.3, HBA 4, HBD 4, PSA 90.46, QED 0.35
Compound (SMILES): O=C(NCCN1CCNC1=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HCPWOAREJCGMRF-XMTFNYHQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 473.37, ALogP 2.36, HBA 3, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): O=C(NCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OXOADBFUKSTCLV-PLACYPQZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 472.43, ALogP 3.82, HBA 3, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): COCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: LFDCHSCDVBOXQV-YYIAUSFCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.32, ALogP 2.98, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): O=C(NCCCc1nc2ccccc2[nH]1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: QPIYUDNRDCSPEZ-RKGYPADOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 519.44, ALogP 4.84, HBA 3, HBD 3, PSA 86.88, QED 0.31
Compound (SMILES): CN1CCCC1CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: AKPXDVNEQLBKQA-JAGQDSLRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 472.43, ALogP 3.82, HBA 3, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): O=C(NCCO)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PGOJKWQICLFVNP-QKPAOTATSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 405.29, ALogP 2.32, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): COCCN(CCOC)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: NJFLNLFZDNOUJP-MTQWCTHYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.4, ALogP 3.34, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): N#CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GDYBGEQFEHBRNZ-QKPAOTATSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 400.28, ALogP 2.86, HBA 3, HBD 2, PSA 81.99, QED 0.6
Compound (SMILES): O=C(NCCCn1cccn1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SYHXQBDETZDRTB-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.38, ALogP 3.62, HBA 4, HBD 2, PSA 76.02, QED 0.48
Compound (SMILES): NCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cc1
InChIKey: LZDPCBXJHOQOBK-CIAFKFPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 480.41, ALogP 3.99, HBA 3, HBD 3, PSA 84.22, QED 0.55
Compound (SMILES): CCN(CC)CCN(CC)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: FBRIICROTZLDDF-DXBBTUNJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 488.47, ALogP 4.41, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): O=C(NCCCn1ccnc1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SBQAVBVWFQFFLT-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.38, ALogP 3.62, HBA 4, HBD 2, PSA 76.02, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: LXIPLEVTOYXFCM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 445.43, ALogP 4.35, HBA 5, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(Br)cc1C(F)(F)F
InChIKey: KYQIKVKWPNBRLQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.22, ALogP 3.45, HBA 5, HBD 2, PSA 100.63, QED 0.64
Compound (SMILES): NC(=O)c1cccc(-c2ccc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)s2)c1
InChIKey: XLNJFNBFPKJPPZ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 426.48, ALogP 2.49, HBA 7, HBD 3, PSA 143.72, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2nsc(Cl)n2)s1
InChIKey: BHAVKWPIYUQJNK-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 425.91, ALogP 2.9, HBA 9, HBD 2, PSA 126.41, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2ccccc2)s1
InChIKey: MOIDTUXVXWNTOC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.46, ALogP 3.4, HBA 6, HBD 2, PSA 100.63, QED 0.55
Compound (SMILES): CSc1ncc(-c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)s2)cn1
InChIKey: RSEFOZQKQYNJMC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 407.5, ALogP 3.43, HBA 7, HBD 2, PSA 109.25, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: JYPZSUJZWGSLFC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.67, ALogP 3.63, HBA 5, HBD 2, PSA 100.63, QED 0.65
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(Cl)c2nonc12
InChIKey: LRHKSZDDRZAJAO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 377.77, ALogP 1.86, HBA 8, HBD 2, PSA 139.55, QED 0.55
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIKey: RLZARXOPLNNCSF-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 360.42, ALogP 3.31, HBA 5, HBD 2, PSA 96.36, QED 0.73
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2ccc(-c3ccon3)s2)c1
InChIKey: BDHPMFTUNFZKRU-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.38, ALogP 2.9, HBA 6, HBD 2, PSA 109.5, QED 0.73
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1
InChIKey: VMDAPLBIOHQKQX-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.4, ALogP 3.85, HBA 3, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(F)cc1Cl
InChIKey: UHCWMPYEFQGEJN-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 353.77, ALogP 2.46, HBA 5, HBD 2, PSA 100.63, QED 0.75
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2cnco2)cc1
InChIKey: XIFVPCQCIMKQSR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 368.38, ALogP 2.32, HBA 7, HBD 2, PSA 126.66, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: JZPPQORUJDPAIY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.32, ALogP 4.64, HBA 5, HBD 2, PSA 100.63, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIKey: XNXVBFHLTSQKDC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.46, ALogP 4.41, HBA 6, HBD 2, PSA 100.63, QED 0.47
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2cc(-c3ccccc3O)c(Cl)s2)c1O
InChIKey: LWMQTVOZMBQMEX-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 425.87, ALogP 3.98, HBA 6, HBD 4, PSA 123.93, QED 0.46
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)sc2ccc(Cl)cc12
InChIKey: ONPHUYMFCNCLBZ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 397.86, ALogP 4.07, HBA 5, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): Cc1ccc2sc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)cc2c1
InChIKey: JZRLNPGMMUVFAO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 371.45, ALogP 3.19, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): COc1cccc2c(C)c(S(=O)(=O)Nc3cccc(C(=O)O)c3)sc12
InChIKey: DZUYGSSDBJXOIB-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 377.44, ALogP 3.72, HBA 5, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)sc2ccc(F)cc12
InChIKey: FVGLWSPCUSNJOM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.44, ALogP 3.33, HBA 6, HBD 2, PSA 100.63, QED 0.56
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2c(Cl)cccc12
InChIKey: ORAJBSYKPBEKQG-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.86, ALogP 4.36, HBA 4, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(Br)cc1F
InChIKey: QGGLLVQWTIFXTN-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 398.22, ALogP 2.57, HBA 5, HBD 2, PSA 100.63, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)cc2)cc1
InChIKey: ZHYZXZSYODRADO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.45, ALogP 3.34, HBA 6, HBD 2, PSA 109.86, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2ccc(F)cc2F)s1
InChIKey: SWJBDTDOOUUIAP-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 419.44, ALogP 3.67, HBA 6, HBD 2, PSA 100.63, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2ccc(F)c(Cl)c2)s1
InChIKey: HPAPOOVVQHAFPE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 435.89, ALogP 4.19, HBA 6, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2O)sc2ccc(Cl)cc12
InChIKey: CZVOXGSVQNCHHF-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.86, ALogP 4.07, HBA 5, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)sc2ccc(C(C)C)cc12
InChIKey: SXNABZBLGRWPIO-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 413.53, ALogP 4.31, HBA 6, HBD 2, PSA 100.63, QED 0.51
Compound (SMILES): CCCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1
InChIKey: RSQKCZFFZNTMRQ-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.94, ALogP 5.23, HBA 5, HBD 1, PSA 72.47, QED 0.55
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)OC3CCOC3)c2)sc2ccc(Cl)cc12
InChIKey: KJHBRFCVTJZLIN-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.95, ALogP 4.61, HBA 6, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)OCCCN(C)C)c2)sc2ccc(Cl)cc12
InChIKey: UDDCJGZBQVGGJD-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.01, ALogP 4.77, HBA 6, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): COC(=O)Cn1nnc(-c2cccc(NS(=O)(=O)c3sc4ccc(C(C)C)cc4c3C)c2)n1
InChIKey: DUARPSPASPJACR-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 485.59, ALogP 3.96, HBA 9, HBD 1, PSA 116.07, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Br)cc3c2C)c1
InChIKey: MQQSHLZIURYGTB-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 440.34, ALogP 4.56, HBA 5, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2sc3c(OC)cccc3c2C)c1
InChIKey: ZQCZJMLNTPWLIL-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.47, ALogP 3.81, HBA 6, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2sc3c(Cl)cccc3c2C)c1
InChIKey: HMNBCQUGBQFWBR-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 395.89, ALogP 4.45, HBA 5, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)ccc1O
InChIKey: QJJLJVCUQPLRDB-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human MCF7 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.89, ALogP 4.16, HBA 6, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(-c3cnco3)c2)sc2ccc(Cl)cc12
InChIKey: AWNGZAAXPFWDAQ-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human MCF7 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.9, ALogP 5.32, HBA 5, HBD 1, PSA 72.2, QED 0.5
Compound (SMILES): Cn1nnnc1Sc1ncnc2[nH]nc(-c3cccc(S(C)(=O)=O)c3)c12
InChIKey: NGHNNFDCMFOMRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.44, ALogP 1.1, HBA 10, HBD 1, PSA 132.2, QED 0.51
Compound (SMILES): Cn1nnnc1Sc1ncnc2[nH]nc(-c3ccccc3)c12
InChIKey: UAICOOSGFIZORC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.35, ALogP 1.69, HBA 8, HBD 1, PSA 98.06, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(NCCN)c23)c1
InChIKey: PEKVRDOKUJDRSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.13, HBA 7, HBD 2, PSA 97.97, QED 0.73
Compound (SMILES): Cn1cnnc1Sc1ncnc2scc(-c3cccc(S(C)(=O)=O)c3)c12
InChIKey: RMMPGIOJTSCFMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 56230 nM (pChEMBL 4.25)
Descriptors: MW 403.51, ALogP 3.04, HBA 9, HBD 0, PSA 90.63, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nnc5ccccn45)c23)c1
InChIKey: YRJFQQJXZSSEKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 50120 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.55, ALogP 3.96, HBA 9, HBD 0, PSA 90.11, QED 0.39
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(NCCCN)c23)c1
InChIKey: PDIHSECSWBYLAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 39810 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.48, ALogP 2.52, HBA 7, HBD 2, PSA 97.97, QED 0.65
Compound (SMILES): Cc1occc1Sc1ncnc2scc(-c3cccc(S(C)(=O)=O)c3)c12
InChIKey: UZGWGGLNCHWFKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 31620 nM (pChEMBL 4.5)
Descriptors: MW 402.52, ALogP 4.81, HBA 7, HBD 0, PSA 73.06, QED 0.46
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(NCc4ccncc4)c23)c1
InChIKey: XFDQSSFQXKVSPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 31620 nM (pChEMBL 4.5)
Descriptors: MW 396.5, ALogP 3.77, HBA 7, HBD 1, PSA 84.84, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(Nc4ccncn4)c23)c1
InChIKey: NXJKVAHBNPIOLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.46, ALogP 3.3, HBA 8, HBD 1, PSA 97.73, QED 0.58
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(NCCc4ccc(O)cc4)c23)c1
InChIKey: PBBQNMMJZZDBAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.54, ALogP 4.12, HBA 7, HBD 2, PSA 92.18, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(NCc4ccccn4)c23)c1
InChIKey: NNGFDDHHLUNLEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.5, ALogP 3.77, HBA 7, HBD 1, PSA 84.84, QED 0.55
Compound (SMILES): Cc1nnc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)o1
InChIKey: JTNPPQLVTDGEBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.5, ALogP 3.6, HBA 9, HBD 0, PSA 98.84, QED 0.48
Compound (SMILES): Cc1nnc(Nc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)s1
InChIKey: HTHLEEXXMNUPLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.51, ALogP 3.67, HBA 9, HBD 1, PSA 97.73, QED 0.56
Compound (SMILES): Cn1ncn(-c2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)c1=S
InChIKey: UBXYOLCGENIJGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.51, ALogP 3.02, HBA 9, HBD 0, PSA 82.67, QED 0.49
Compound (SMILES): Cc1csc(Nc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)n1
InChIKey: GPFZDLWQMDGPFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.53, ALogP 4.27, HBA 8, HBD 1, PSA 84.84, QED 0.55
Compound (SMILES): Cc1cc(Nc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)n(C)n1
InChIKey: LBBYRBJOFMSQCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.5, ALogP 3.55, HBA 8, HBD 1, PSA 89.77, QED 0.56
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nc5ccccc5s4)c23)c1
InChIKey: YYOXRMHMKONFBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 3160 nM (pChEMBL 5.5)
Descriptors: MW 455.61, ALogP 5.52, HBA 8, HBD 0, PSA 72.81, QED 0.33
Compound (SMILES): CCc1nnc(Nc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)s1
InChIKey: LYHRNYVRMUSNPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 3160 nM (pChEMBL 5.5)
Descriptors: MW 417.54, ALogP 3.92, HBA 9, HBD 1, PSA 97.73, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(-n4nc5ccccn5c4=S)c23)c1
InChIKey: RFVNSHADNWTOPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 3160 nM (pChEMBL 5.5)
Descriptors: MW 439.55, ALogP 3.93, HBA 9, HBD 0, PSA 82.15, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nnc[nH]4)c23)c1
InChIKey: CAPYQMUNLCCBNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 3160 nM (pChEMBL 5.5)
Descriptors: MW 389.49, ALogP 3.03, HBA 8, HBD 1, PSA 101.49, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(Nc4ccncc4)c23)c1
InChIKey: SINJNEKKKCWIOH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.47, ALogP 3.9, HBA 7, HBD 1, PSA 84.84, QED 0.58
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nc5ccccc5[nH]4)c23)c1
InChIKey: JVTHXNWTFWFSHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.56, ALogP 4.79, HBA 7, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nncs4)c23)c1
InChIKey: QHJALXJCXNGPTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.54, ALogP 3.76, HBA 9, HBD 0, PSA 85.7, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(Nc4nccs4)c23)c1
InChIKey: MFVCDKHFVYHGTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.5, ALogP 3.96, HBA 8, HBD 1, PSA 84.84, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4ccncc4)c23)c1
InChIKey: AMSCCWRHLNRSKL-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 1780 nM (pChEMBL 5.75)
Descriptors: MW 399.52, ALogP 4.31, HBA 7, HBD 0, PSA 72.81, QED 0.48
Compound (SMILES): Cc1cnc(Nc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)s1
InChIKey: CHBONDVVEZRJMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.53, ALogP 4.27, HBA 8, HBD 1, PSA 84.84, QED 0.55
Compound (SMILES): CCc1nnc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)o1
InChIKey: IVPVYAPQXLJNCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.53, ALogP 3.86, HBA 9, HBD 0, PSA 98.84, QED 0.45
Compound (SMILES): Cc1csc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)n1
InChIKey: WWWFZSRTGFDSLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 419.58, ALogP 4.68, HBA 8, HBD 0, PSA 72.81, QED 0.45
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nccs4)c23)c1
InChIKey: MLWYOEGSDHDVRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 405.55, ALogP 4.37, HBA 8, HBD 0, PSA 72.81, QED 0.47
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5ccc(F)cc5)cccc4o3)nc2s1
InChIKey: UMJILDAIGVKKDN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 43.08 nM (pChEMBL 7.369999885559082)
Descriptors: MW 395.42, ALogP 4.93, HBA 7, HBD 0, PSA 61.79, QED 0.42
Compound (SMILES): CCOc1cc(OC)cc2oc(-c3cn4nc(Br)sc4n3)cc12
InChIKey: NATPTYUSYMVCQX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 394.25, ALogP 4.37, HBA 7, HBD 0, PSA 61.79, QED 0.51
Compound (SMILES): COCCOc1cccc2oc(-c3cn4nc(SC)sc4n3)cc12
InChIKey: LQGNBMVSICQATP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 21.84 nM (pChEMBL 7.659999847412109)
Descriptors: MW 361.45, ALogP 3.95, HBA 8, HBD 0, PSA 61.79, QED 0.38
Compound (SMILES): CSc1nn2cc(-c3cc4cc(Cl)c(C)cc4o3)nc2s1
InChIKey: DSIOWEZUIYXKDB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 335.84, ALogP 4.89, HBA 6, HBD 0, PSA 43.33, QED 0.49
Compound (SMILES): COc1cc2oc(-c3cn4nc([C@@H](C)F)sc4n3)cc2cc1Cl
InChIKey: UWGGAGCONWPWLH-SSDOTTSWSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 114.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 351.79, ALogP 4.9, HBA 6, HBD 0, PSA 52.56, QED 0.53
Compound (SMILES): COc1cc2oc(-c3cn4nc([C@H](C)F)sc4n3)cc2cc1Cl
InChIKey: UWGGAGCONWPWLH-ZETCQYMHSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 351.79, ALogP 4.9, HBA 6, HBD 0, PSA 52.56, QED 0.53
Compound (SMILES): COc1cc2oc(-c3cn4nc(C(C)F)sc4n3)cc2cc1Cl
InChIKey: UWGGAGCONWPWLH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 351.79, ALogP 4.9, HBA 6, HBD 0, PSA 52.56, QED 0.53
Compound (SMILES): COc1ccc2cc(-c3cn4nc(C(C)(F)F)sc4n3)oc2c1
InChIKey: HJMXLPZCINEHEH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 335.34, ALogP 4.32, HBA 6, HBD 0, PSA 52.56, QED 0.56
Compound (SMILES): COc1cc2oc(-c3cn4nc(C(C)(F)F)sc4n3)cc2cc1Br
InChIKey: MIUYTIIUOMLBGC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 29.08 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.23, ALogP 5.09, HBA 6, HBD 0, PSA 52.56, QED 0.47
Compound (SMILES): CC(F)(F)c1nn2cc(-c3cc4c(F)cccc4o3)nc2s1
InChIKey: LRBPPZNGWPLDKO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 179.6 nM (pChEMBL 6.75)
Descriptors: MW 323.3, ALogP 4.45, HBA 5, HBD 0, PSA 43.33, QED 0.55