lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GHSGESRSEPCVGC-ZMJPVWNMSA-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 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.36, ALogP 1.34, HBA 5, HBD 3, PSA 114.18, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCC(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIKey: LLTDPLQWBHQMMS-CYGHRXIMSA-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 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.43, ALogP 2.05, HBA 4, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GNCLNVZHMVBTLQ-GMQQQROESA-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 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 504.44, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIKey: UFFAMTIHFAYJNZ-CYGHRXIMSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 383.45, ALogP 1.45, HBA 4, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: JMZHKNXMDKKICC-CYGHRXIMSA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.36, ALogP 2.11, HBA 3, HBD 3, PSA 101.29, QED 0.6
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1
InChIKey: SXEHERMGMHPPDV-LTCOOKNTSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 466.35, ALogP 2.25, HBA 3, HBD 3, PSA 101.29, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3CC[C@@H]2C32CC2)cc1
InChIKey: DXMZETZDBMVXMH-CYGHRXIMSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 385.46, ALogP 1.68, HBA 4, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: YHHYQPRWZWXMDI-GMQQQROESA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 504.44, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIKey: MXWAQGHKCKCDLT-IRMYBRCSSA-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 500.48, ALogP 4.52, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)c(Cl)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: KQTBFXSDARPBEU-GMQQQROESA-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 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.9, ALogP 4.86, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Cl)nc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: BEEJMWHONAAPSJ-NOXHYTERSA-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 390.87, ALogP 1.72, HBA 4, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCN)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: FGWWXEDBWIHDGC-DLTLXFJOSA-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 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 402.52, ALogP 1.26, HBA 6, HBD 3, PSA 114.18, QED 0.34
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCC3CCNCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: IBGJTBAYLPFSQH-WOUAJJJCSA-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 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.59, ALogP 1.91, HBA 6, HBD 3, PSA 100.19, QED 0.44
Compound (SMILES): CNCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZJHMMVKIODETPW-LYIQGSDWSA-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.35, ALogP 2.01, HBA 5, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: IPKCZFASRCPGGP-AYRXBEOTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 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 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 453.41, ALogP 2.92, HBA 5, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): NCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)cc1
InChIKey: XXXBXIFUDNKDGR-CYGHRXIMSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 487.42, ALogP 3.45, HBA 5, HBD 3, PSA 97.11, QED 0.54
Compound (SMILES): CC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: NVHUBNIPRZMOGU-ZMJPVWNMSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.41, ALogP 2.77, HBA 5, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): CNCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: YHHHHIRGSYXODQ-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.36, ALogP 2.23, HBA 3, HBD 3, PSA 70.23, QED 0.46
Compound (SMILES): O=C(NC1CCNCC1)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XRVZUGYKWAKPCX-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.4, ALogP 2.76, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): NCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: RMSCGHHOYFJGDJ-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.36, ALogP 2.36, HBA 3, HBD 3, PSA 84.22, QED 0.46
Compound (SMILES): NCc1cccc(CNC(=O)[C@H]2[C@H](C(=O)NCc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)c1
InChIKey: LQGFLBGVHFBMBH-WBADGQHESA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 494.43, ALogP 3.67, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): NCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cc1
InChIKey: LQLCCPIJVCCCDZ-KAOXLYBCSA-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 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 494.43, ALogP 3.67, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): CC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: CKYVVFHKUHKNAC-WJFTUGDTSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.42, ALogP 2.99, HBA 3, HBD 3, PSA 84.22, QED 0.55
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: CCQQFIYVDFKLBI-DOIPELPJSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 472.43, ALogP 3.01, HBA 3, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DWCFMSPSZNUHTH-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 507.5, ALogP 3.34, HBA 5, HBD 2, PSA 74.33, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)nc1
InChIKey: AXAUYLIQBGTNNJ-DLTLXFJOSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 368.44, ALogP 1.15, HBA 4, HBD 3, PSA 114.18, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2cc(F)c(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PVYMAUKDGVULHQ-FHTPNYMGSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 522.43, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2c(F)cc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DFLVAKILSDFDAW-HRQSHJORSA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 522.43, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)c(F)c2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: WWRXWEWWZODLNF-WOUAJJJCSA-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 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 522.43, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2c(F)cc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: LRPOHKSKKATRHW-IYRWYFENSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 536.46, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1
InChIKey: MJVFDIZXGPJFDO-IRMYBRCSSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 520.49, ALogP 4.25, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SDNITIKYBSZBOK-PIKOESSRSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 478.41, ALogP 3.28, HBA 3, HBD 3, PSA 84.22, QED 0.38
Compound (SMILES): NCCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: KUFCKGBEGIKQEV-UKBAYJJMSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.38, ALogP 2.89, HBA 3, HBD 3, PSA 84.22, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: RDAIPLUEAVCBGB-IYRWYFENSA-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 518.47, ALogP 4.03, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)F)CC1
InChIKey: BTIKONGEDVWSJP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 495.57, ALogP 4.11, HBA 6, HBD 2, PSA 99.6, QED 0.51
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KQGWVBVSXWROQI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 519.45, ALogP 5, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(CO)(c2ccccc2)CC1
InChIKey: WRLNVILCTUQPAD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 501.61, ALogP 4.2, HBA 5, HBD 2, PSA 99.6, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KHGYRFYHEGHLLB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 485.01, ALogP 4.35, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4scnc34)cc2)CC1
InChIKey: ZTLWIVBCWOQYNV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 491.61, ALogP 4.25, HBA 6, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): CC(C)(O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: MADNOYVTASEBLR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 483.59, ALogP 3.16, HBA 6, HBD 3, PSA 119.83, QED 0.5
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4nccnc34)cc2)CC1
InChIKey: OSAMBGAEJMPTGH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 486.57, ALogP 3.58, HBA 6, HBD 2, PSA 112.49, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: OVAUFUNGFOPVGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 488.57, ALogP 3.55, HBA 6, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3csnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: DPSBPGRGUJXVQZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 528.06, ALogP 4.87, HBA 6, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1
InChIKey: DYBXHCXWSVVWRY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 571.58, ALogP 5.06, HBA 6, HBD 2, PSA 108.83, QED 0.34
Compound (SMILES): CCOCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: RIUPVJDZMJNRNF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 469.56, ALogP 3.04, HBA 6, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccnc(F)c2)CC1
InChIKey: KTDSCTKCGDPKED-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 506.56, ALogP 3.69, HBA 6, HBD 2, PSA 112.49, QED 0.4
Compound (SMILES): CCOC(=O)C1(CC(C)C)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: CZMGWNNTAKLVJV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 523.66, ALogP 4.87, HBA 6, HBD 1, PSA 105.67, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)c(F)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: LXGCANGCEVDECH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 541, ALogP 4.35, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CCCO)CC1
InChIKey: UVZQPEZTHRSBLO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 469.56, ALogP 2.78, HBA 6, HBD 3, PSA 119.83, QED 0.49
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(N)c3N)cc2)CC1
InChIKey: QASBSRPNHPQONJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 464.56, ALogP 2.8, HBA 6, HBD 4, PSA 138.75, QED 0.49
Compound (SMILES): N#Cc1ccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1
InChIKey: VVSGIMFDVCXTOV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 512.59, ALogP 4.03, HBA 6, HBD 2, PSA 123.39, QED 0.42
Compound (SMILES): Nc1c(F)ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(c4ccccc4Cl)CC3)cc2)c1N
InChIKey: YYASOBLCXADDAM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 519, ALogP 3.57, HBA 6, HBD 4, PSA 138.75, QED 0.38
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4csnc34)cc2)CC1
InChIKey: SFOCUQRNTNHDQX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.62, ALogP 4.11, HBA 6, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C(F)F)c2)CC1
InChIKey: HJKLBQVFOVIKSW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 517.6, ALogP 4.99, HBA 5, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nc(F)ccc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: CDLUCRZTMMYMCT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 540.02, ALogP 4.95, HBA 5, HBD 2, PSA 99.6, QED 0.35
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(C2CC2)CC1
InChIKey: MTCMGYIZFCQPEB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 451.55, ALogP 3.41, HBA 5, HBD 2, PSA 99.6, QED 0.62
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(c2ccccc2)CC1
InChIKey: OIXMMXCIWVOQJU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 512.59, ALogP 4.03, HBA 6, HBD 2, PSA 123.39, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)c(F)c1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: WZYUSRHLSRFYTF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 542.54, ALogP 3.97, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)F)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: AFHUCXFHWDETHB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 588.03, ALogP 5.41, HBA 6, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)n1
InChIKey: PFTSDDLLTIJJRG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 502.6, ALogP 3.86, HBA 6, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): N#Cc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: JOYHKSIKDBACAU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 512.59, ALogP 4.03, HBA 6, HBD 2, PSA 123.39, QED 0.42
Compound (SMILES): CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: KJHMWFZSWCDTQF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 439.54, ALogP 3.41, HBA 5, HBD 2, PSA 99.6, QED 0.63
Compound (SMILES): CN1C(=O)C=C2C=C(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(Cc5ccccc5)CC4)cc3)C=CC21
InChIKey: QRONDCOADASIII-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 519.62, ALogP 2.86, HBA 5, HBD 2, PSA 107.02, QED 0.61
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3csc4cccnc34)cc2)CC1
InChIKey: GJIHPQVHROZYJL-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.62, ALogP 4.11, HBA 6, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: OHUNVYSLTQTYAL-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 606.02, ALogP 5.71, HBA 6, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccccc2-c2ccccc2Cl)CC1
InChIKey: KFOYPEOFKZLIJY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 604.15, ALogP 6.54, HBA 6, HBD 2, PSA 99.6, QED 0.23
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnn2)CC1
InChIKey: PVIOAENIYOJBIA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 503.58, ALogP 3.04, HBA 7, HBD 2, PSA 125.38, QED 0.41
Compound (SMILES): N#Cc1cc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: GUMMOCJWNYQZQB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 547.04, ALogP 4.68, HBA 6, HBD 2, PSA 123.39, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CCO)CC1
InChIKey: GSIKJWCLXVSNDO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 455.54, ALogP 2.39, HBA 6, HBD 3, PSA 119.83, QED 0.53
Compound (SMILES): CC(O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: OQKIZWIZKXSSIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 469.56, ALogP 2.77, HBA 6, HBD 3, PSA 119.83, QED 0.51
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIKey: PCSLLKFODGRCBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 517.61, ALogP 4.17, HBA 6, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3cccnc23)c(F)c1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: RWULNDOPTPQVAI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 559.54, ALogP 4.72, HBA 5, HBD 2, PSA 99.6, QED 0.35
Compound (SMILES): N#Cc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIKey: UIIFXIATONWFRM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 512.59, ALogP 4.03, HBA 6, HBD 2, PSA 123.39, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2csc3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: CUGQUTGLKHYABG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 528.06, ALogP 4.87, HBA 6, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: QRNMHAOSOLATHP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 485.01, ALogP 4.35, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cnccc23)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: BBJZMGRSVJAROX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 501.61, ALogP 4.25, HBA 5, HBD 2, PSA 99.6, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc3c2OCCO3)CC1
InChIKey: JSTHIGRGPBYUKP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 545.62, ALogP 3.93, HBA 7, HBD 2, PSA 118.06, QED 0.39
Compound (SMILES): COc1cccnc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: OYOHVJCQWUQPQO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 518.6, ALogP 3.56, HBA 7, HBD 2, PSA 121.72, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)n2)CC1
InChIKey: GWLXPOVPQRQWNF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 506.56, ALogP 3.69, HBA 6, HBD 2, PSA 112.49, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KYDGYOHVRJQKRH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 518.56, ALogP 4.72, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: NXLHORZEVDRLDZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 494.57, ALogP 3.43, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(O)c4nccnc34)cc2)CC1
InChIKey: VGAROGVBHXILLP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 484.58, ALogP 3.15, HBA 7, HBD 3, PSA 132.72, QED 0.49
Compound (SMILES): O=C(c1cc(F)c(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2)CC1
InChIKey: OWNFUYCCGKAEKZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 523.56, ALogP 4.44, HBA 5, HBD 2, PSA 99.6, QED 0.4
Compound (SMILES): CC(C)(O)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: YAAJKSKJXSASGN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 497.62, ALogP 3.55, HBA 6, HBD 3, PSA 119.83, QED 0.46
Compound (SMILES): Cc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)cccc2s1
InChIKey: DSUDQGSAIOEKLL-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 542.08, ALogP 5.18, HBA 6, HBD 2, PSA 99.6, QED 0.36
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: IHIBDJVQVUKYMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 494.6, ALogP 3.62, HBA 7, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: WMFAWWROFRIALP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 425.51, ALogP 3.02, HBA 5, HBD 2, PSA 99.6, QED 0.67
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: SCQKVCNEHLOHTG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 518.56, ALogP 4.72, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cn1)N1CCC(O)(c2ccccc2)CC1
InChIKey: SKICLGCUKPANFG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 488.57, ALogP 3.55, HBA 6, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ncccc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: GFLZOCMYSADFCG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 487.58, ALogP 4.16, HBA 5, HBD 2, PSA 99.6, QED 0.44
Compound (SMILES): CN(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: DRAPFHVYABZTQW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 468.58, ALogP 2.56, HBA 6, HBD 2, PSA 102.84, QED 0.58
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1F)N1CCC(O)(c2ccccc2)CC1
InChIKey: OCYXKCOBVARRNX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 523.56, ALogP 4.44, HBA 5, HBD 2, PSA 99.6, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2c(F)ccc3ncsc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: IAZJIXZRQUMKGQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 546.05, ALogP 5.01, HBA 6, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): COc1nc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: YXQPPECNDBSXHM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 518.6, ALogP 3.56, HBA 7, HBD 2, PSA 121.72, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)nc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: WOPGXQLOCUKYTK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 488.57, ALogP 3.55, HBA 6, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: VDXNIIUZTMGTCH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 534.56, ALogP 4.6, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: DICHPHUCVQKMQK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 550.97, ALogP 4.59, HBA 6, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3c(F)ccc4ncsc34)cc2)CC1
InChIKey: RDLDASDKZOJHAH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 491.61, ALogP 4.25, HBA 6, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nonc23)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KAUZFKWBNKSSHT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 3.23, HBA 7, HBD 2, PSA 125.63, QED 0.42
Compound (SMILES): O=C(c1ccc(N[S+]([O-])c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: GJASIGIJGVHBMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 506.03, ALogP 5.15, HBA 5, HBD 2, PSA 88.52, QED 0.37
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccn4ccnc34)cc2)CC1
InChIKey: ZWQFRMUPKJXNOW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 456.57, ALogP 3.15, HBA 6, HBD 2, PSA 104.01, QED 0.59
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ccnnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: XMRBKZMWLGYTSE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 523.01, ALogP 4.21, HBA 6, HBD 2, PSA 112.49, QED 0.41