lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C(=O)O
InChIKey: RLDHAABFWXUBDC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.54, ALogP 5.17, HBA 6, HBD 2, PSA 105.95, QED 0.4
Compound (SMILES): Cc1ccc(CC2CCN(C(=O)c3cc4ccc(O)cc4[nH]3)CC2)cc1
InChIKey: FWGXKLIKRHXTKJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.45, ALogP 4.28, HBA 2, HBD 2, PSA 56.33, QED 0.74
Compound (SMILES): Cc1noc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
InChIKey: OSVNFBIFFWEZCZ-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 381.43, ALogP 4.49, HBA 5, HBD 1, PSA 81.79, QED 0.58
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4cnoc4c3)ccc21
InChIKey: JVXRNVODACSYED-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 4.18, HBA 5, HBD 1, PSA 81.79, QED 0.6
Compound (SMILES): CCCc1cc(-c2nc(C)c(C(=O)O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: FKPYJIJYMXBAFW-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 509.62, ALogP 6.12, HBA 6, HBD 2, PSA 105.95, QED 0.28
Compound (SMILES): COc1cc(-c2nc(C)c(C(=O)O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: CEQIFVNZZJWOTJ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497.57, ALogP 5.18, HBA 7, HBD 2, PSA 115.18, QED 0.35
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(Cc2cccc(F)c2)CC1
InChIKey: JFPXKCUDHUXMED-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 352.41, ALogP 4.11, HBA 2, HBD 2, PSA 56.33, QED 0.75
Compound (SMILES): CCOc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)sc1CC
InChIKey: RJIACDQCZJMWDM-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 511.64, ALogP 6.13, HBA 7, HBD 1, PSA 87.11, QED 0.28
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4c(c3)ONC4(O)C(F)(F)F)ccc21
InChIKey: JXUHAEOELQCJNF-YXWRBFHGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.41, ALogP 3.64, HBA 6, HBD 3, PSA 97.25, QED 0.53
Compound (SMILES): Nc1cccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc12
InChIKey: FDYQVCVIQKZVEQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.43, ALogP 3.85, HBA 2, HBD 2, PSA 62.12, QED 0.72
Compound (SMILES): CCCc1cc(-c2nc(CO)c(C(=O)O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: DZROKMVTHSSOLL-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 525.62, ALogP 5.31, HBA 7, HBD 3, PSA 126.18, QED 0.26
Compound (SMILES): N=C(c1cc2ccc(O)cc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: BBBUKZLXKVZWHU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.43, ALogP 4.15, HBA 2, HBD 3, PSA 63.11, QED 0.5
Compound (SMILES): O=C(c1cc2ccc(O)cc2o1)N1CCC(Cc2ccccc2)CC1
InChIKey: ADQCQULCJYYVHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.4, ALogP 4.23, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4ncoc4c3)ccc21
InChIKey: OSMZPSCTDMDVAT-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.4, ALogP 4.18, HBA 5, HBD 1, PSA 81.79, QED 0.6
Compound (SMILES): Cc1coc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
InChIKey: MFKRZXFZDLXBHI-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 5.09, HBA 4, HBD 1, PSA 68.9, QED 0.55
Compound (SMILES): CCCc1cc(-c2nc(CC(=O)O)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: LMHOCAPOMOVOTR-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.62, ALogP 5.74, HBA 6, HBD 2, PSA 105.95, QED 0.28
Compound (SMILES): O=C(c1cc2cc(O)ccc2s1)N1CCC(Cc2ccccc2)CC1
InChIKey: WEANNBRWVBWFBD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.7, HBA 3, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4[nH]ccc4c3)ccc21
InChIKey: NTVMEMFFWPVNGF-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.52, HBA 3, HBD 2, PSA 71.55, QED 0.58
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCC5)cc3)ccc21
InChIKey: ZPYXSSUHSIOZJR-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.57, ALogP 5.65, HBA 5, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: FQTHEIJACHCXRP-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 491.65, ALogP 6.6, HBA 5, HBD 1, PSA 68.65, QED 0.31
Compound (SMILES): COc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)n1
InChIKey: HBKNDUAKMHVGNM-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.53, ALogP 5.17, HBA 6, HBD 1, PSA 77.88, QED 0.44
Compound (SMILES): COc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1
InChIKey: YUWKOSPDHRFEEF-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.56, ALogP 5.18, HBA 7, HBD 1, PSA 87.11, QED 0.39
Compound (SMILES): O=C(c1cc2cc(O)ccc2o1)N1CCC(Cc2ccccc2)CC1
InChIKey: YUSFRRNWMCVAHR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.4, ALogP 4.23, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): O=C(c1nc2cc(O)c(O)cc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: YYENVTJJGKTXJN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.41, ALogP 3.07, HBA 4, HBD 3, PSA 89.45, QED 0.63
Compound (SMILES): Cn1ccc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc21
InChIKey: QHEUOOHYXBVNFY-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 379.46, ALogP 4.53, HBA 4, HBD 1, PSA 60.69, QED 0.58
Compound (SMILES): COc1cc(-c2nc3c(s2)CCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IELCDGLGXNKKIF-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 479.6, ALogP 5.66, HBA 6, HBD 1, PSA 77.88, QED 0.38
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3)ccc21
InChIKey: NTVBAWSNQRKVKF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.6, ALogP 6.04, HBA 5, HBD 1, PSA 68.65, QED 0.39
Compound (SMILES): CCOc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)n1
InChIKey: BNSVMZISMVJASA-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 453.56, ALogP 5.56, HBA 6, HBD 1, PSA 77.88, QED 0.38
Compound (SMILES): CCCc1cc(-c2nc(OCC)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: DTSZUNRPQWYGHX-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 495.64, ALogP 6.51, HBA 6, HBD 1, PSA 77.88, QED 0.27
Compound (SMILES): O=C(c1nc2c(O)ccc(O)c2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: VRTXIAKQOCRVKK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.41, ALogP 3.07, HBA 4, HBD 3, PSA 89.45, QED 0.63
Compound (SMILES): Nc1cc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2cc1N
InChIKey: KCUWNYDLKCMXDJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 349.44, ALogP 2.82, HBA 4, HBD 3, PSA 101.03, QED 0.63
Compound (SMILES): Cc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
InChIKey: BYCAERLPWMCTIO-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 4.83, HBA 3, HBD 2, PSA 71.55, QED 0.55
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
InChIKey: COMKHPFSTDCPRN-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 407.51, ALogP 5.47, HBA 3, HBD 2, PSA 71.55, QED 0.44
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1
InChIKey: HRQBKMJXRJHEMV-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 433.9, ALogP 3.94, HBA 3, HBD 4, PSA 102.67, QED 0.37
Compound (SMILES): CCC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: JPPBSAHIVQVDQN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 358.46, ALogP 3.99, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): O=C(NC1c2ccccc2CC1O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: HJULFTQEKBTIGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 418.88, ALogP 4.11, HBA 3, HBD 4, PSA 93.8, QED 0.4
Compound (SMILES): O=C(NC(CO)c1ccc(F)cc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: CHRQOFCKHUIEES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 424.86, ALogP 4.33, HBA 3, HBD 4, PSA 93.8, QED 0.37
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: HJHGABLTQYNEHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.87, ALogP 5, HBA 2, HBD 2, PSA 64.78, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: JNPMSEMUYZIVNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.83, ALogP 4.93, HBA 2, HBD 3, PSA 73.57, QED 0.43
Compound (SMILES): O=C(NC(CO)c1ccc(Cl)cc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: IBZYAAWMHJTHPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.32, ALogP 4.84, HBA 3, HBD 4, PSA 93.8, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3[nH]ncc3-c3cccc(Cl)c3)c[nH]2)cc1
InChIKey: KGJRXQASMIVWCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 406.87, ALogP 4.66, HBA 3, HBD 3, PSA 82.8, QED 0.44
Compound (SMILES): O=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCc2ccccc2C1
InChIKey: MWATXBYHLNDFKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 402.89, ALogP 4.92, HBA 2, HBD 2, PSA 64.78, QED 0.51
Compound (SMILES): COC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1
InChIKey: QJTZYPRUHLGJOA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 372.45, ALogP 3.82, HBA 6, HBD 1, PSA 69.68, QED 0.78
Compound (SMILES): O=C(NC(CO)c1ccc(C(F)(F)F)cc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: ULBBMFAYNFDAKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.87, ALogP 5.21, HBA 3, HBD 4, PSA 93.8, QED 0.31
Compound (SMILES): CNC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1
InChIKey: LCKFZTYSQDECAE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.46, ALogP 3.39, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(NC(CO)c1ccccc1F)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: XUVQHPRTXRLLPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 424.86, ALogP 4.33, HBA 3, HBD 4, PSA 93.8, QED 0.37
Compound (SMILES): O=C(NCCc1cccnc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: QDUDWHMLOOZLSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 391.86, ALogP 4.09, HBA 3, HBD 3, PSA 86.46, QED 0.46
Compound (SMILES): CC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OC(C)C)cc3)s2)no1
InChIKey: VKUWGEGVBYLQIB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.46, ALogP 4.57, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): O=C(NC(CO)c1cccc(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: MHZXYMWATGIBPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.86, ALogP 4.33, HBA 3, HBD 4, PSA 93.8, QED 0.37
Compound (SMILES): Nc1c(Br)cc(C(=O)O)c(-c2c3cc(Br)c(=O)c(Br)c-3oc3c(Br)c(O)c(Br)cc23)c1Br
InChIKey: PSILLVDSFALROT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant GST-PRMT1 expressed in BL21 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 820.7, ALogP 8.13, HBA 5, HBD 3, PSA 113.76, QED 0.14
Compound (SMILES): O=C(NOCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: CVYVCWOKSDKRHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 392.85, ALogP 4.59, HBA 3, HBD 3, PSA 82.8, QED 0.42
Compound (SMILES): CC(=O)NC(C)c1cnc(-c2cnc(Oc3ccc(OC(C)C)cc3)s2)s1
InChIKey: CVAJIWQTUPPAIF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.53, ALogP 5.04, HBA 7, HBD 1, PSA 73.34, QED 0.6
Compound (SMILES): O=C(NC(CO)c1ccc(F)c(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: UAVINMGWYRSLQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.85, ALogP 4.47, HBA 3, HBD 4, PSA 93.8, QED 0.35
Compound (SMILES): CN(C)C(=O)c1cc(-c2n[nH]cc2-c2ccccc2)c[nH]1
InChIKey: OPBUUQBZKJSWTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 280.33, ALogP 2.77, HBA 2, HBD 2, PSA 64.78, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1
InChIKey: DRCOMKWKOTTZJP-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.87, ALogP 5.22, HBA 2, HBD 3, PSA 73.57, QED 0.44
Compound (SMILES): O=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: HJTVLIXBOOZJMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 475.76, ALogP 5.5, HBA 3, HBD 4, PSA 93.8, QED 0.3
Compound (SMILES): O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O
InChIKey: YDCFOUBAMGLLKA-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WH09
Assay: Inhibition of Mycobacterium tuberculosis RmlD assessed as inhibition of dTDP-beta-6-deoxy-L-lyxo-4-hexulose to dTDP-beta-L-rhamnose conversion
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.3, ALogP 3.68, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): CCN(C)C(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: SVGGWCSPGCMEAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 328.8, ALogP 3.82, HBA 2, HBD 2, PSA 64.78, QED 0.76
Compound (SMILES): CC(=O)NC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)c1ccccc1
InChIKey: CCQLMXRNUITKPO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.51, ALogP 4.95, HBA 5, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
InChIKey: YMUYGRBBEDYUOP-HXUWFJFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA kinase
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 459.31, ALogP 4.98, HBA 3, HBD 4, PSA 93.8, QED 0.33
Compound (SMILES): O=C(N[C@@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: YMUYGRBBEDYUOP-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 459.31, ALogP 4.98, HBA 3, HBD 4, PSA 93.8, QED 0.33
Compound (SMILES): O=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCCC1
InChIKey: JVFFNJBBYLKYSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.81, ALogP 3.96, HBA 2, HBD 2, PSA 64.78, QED 0.76
Compound (SMILES): O=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCOCC1
InChIKey: IQQCVFADEOAMTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 356.81, ALogP 3.2, HBA 3, HBD 2, PSA 74.01, QED 0.76
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1
InChIKey: DRCOMKWKOTTZJP-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.87, ALogP 5.22, HBA 2, HBD 3, PSA 73.57, QED 0.44
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: HKKKUFBFJIIVRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 370.84, ALogP 3.63, HBA 3, HBD 3, PSA 82.8, QED 0.64
Compound (SMILES): O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: AZXGXVQWEUFULR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 647.9, ALogP 7.02, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: FYNXWPSWTKNQFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 397.91, ALogP 3.94, HBA 3, HBD 3, PSA 76.81, QED 0.59
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: BZOFGUPPOMCQER-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.87, ALogP 4.19, HBA 3, HBD 4, PSA 93.8, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](C)c1cc(-c2cnc(Oc3ccc(OC(C)C)cc3)s2)no1
InChIKey: VKUWGEGVBYLQIB-LBPRGKRZSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.46, ALogP 4.57, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1
InChIKey: CCHGSRYMRVUQFN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 356.45, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): CC(=O)N[C@H](C)c1cc(-c2cnc(Oc3ccc(OC(C)C)cc3)s2)no1
InChIKey: VKUWGEGVBYLQIB-GFCCVEGCSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.46, ALogP 4.57, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: UMZHRFFXXGXJSJ-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 420.86, ALogP 4.28, HBA 3, HBD 4, PSA 110.87, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
InChIKey: PDJZASCRQRBYQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.85, ALogP 4.66, HBA 2, HBD 3, PSA 73.57, QED 0.47
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(NCC3CC3)c(Cl)c2)s1
InChIKey: FARBKEHOFCZKSX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.91, ALogP 4.29, HBA 5, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): NC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1
InChIKey: BCUUZFIFKKWEHW-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 at 10 nM by spectrophotometric coupled-enzyme assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.87, ALogP 3.68, HBA 3, HBD 4, PSA 116.66, QED 0.38
Compound (SMILES): Cc1ccccc1CNC(=O)C(Cc1ccccc1)C(=O)NO
InChIKey: PFMXKTWWKPOWSI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 312.37, ALogP 1.98, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: KYARBIJYVGJZLB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)C2)cc1
InChIKey: JTDVOOWYOMRNCY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.66, ALogP 4.37, HBA 6, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DUDALCZPYHIGIR-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.21, ALogP -1.56, HBA 12, HBD 7, PSA 244.14, QED 0.16
Compound (SMILES): O=C(NO)/C(=C\c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: HJPWSHCUMPAXLD-GDNBJRDFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 314.32, ALogP 2.03, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: RZCIEJXAILMSQK-JXOAFFINSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Evaluated for the mixed objective Non-competitive inhibition constant Ki against TdR varied rat mitochondrial thymidine kinase
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 498.17, ALogP -2.19, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=C(CCc1cc(O)c(O)c(O)c1)NCc1ccc(C(=O)O)cc1
InChIKey: SLTJJPLPLNQLFV-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 331.32, ALogP 1.75, HBA 5, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)Cc1cc(O)c(O)c(O)c1
InChIKey: AINJJVVIFJLGGL-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 317.3, ALogP 1.99, HBA 5, HBD 5, PSA 127.09, QED 0.55
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1ccccc1
InChIKey: BOQZRPQZGWWCDJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.32, ALogP 1.47, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): O=C(NO)/C(=C/c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: HJPWSHCUMPAXLD-XNTDXEJSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.32, ALogP 2.03, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMLMACJWHPHKGR-NCOIDOBVSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WEAYCYAIVOIUMG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 246.33, ALogP 3.14, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1ccccc1
InChIKey: WODYKKMWHBZSIB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.35, ALogP 1.51, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCCCc1ccccc1
InChIKey: LWOGBOMCWPBDNJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 306.41, ALogP 2.29, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2ccccc2n(O)c1=O
InChIKey: SSDMOPVNOCRVRW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.3, ALogP 2.31, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): O=C(NO)/C(=C\c1ccccc1)C(=O)NCCCCc1ccccc1
InChIKey: SSMFYKLOASBXPA-SDXDJHTJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 3238 nM (pChEMBL 5.489999771118164)
Descriptors: MW 338.41, ALogP 2.71, HBA 3, HBD 3, PSA 78.43, QED 0.17
Compound (SMILES): Cc1cc(O)c(O)c(O)c1
InChIKey: NYUABOGYMWADSF-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 140.14, ALogP 1.11, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): O=C(O)c1ccc(O)c(O)c1O
InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 170.12, ALogP 0.5, HBA 4, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: RJZLOYMABJJGTA-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 483.16, ALogP -2.53, HBA 12, HBD 7, PSA 270.16, QED 0.19
Compound (SMILES): CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1
InChIKey: UVSACKAENHNCEZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.35, ALogP 2.37, HBA 6, HBD 0, PSA 86.74, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: LOEZGUJVZCKNSF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 332.44, ALogP 2.64, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1ccc(F)cc1
InChIKey: GMLIKAZJCGOHNA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.31, ALogP 1.61, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): O=C(NCCCCc1ccccc1)c1cc2ccccc2n(O)c1=O
InChIKey: YPQLADZLQVQILL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 2.99, HBA 4, HBD 2, PSA 71.33, QED 0.54
Compound (SMILES): N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=S
InChIKey: UWTUUIWWVPWHAA-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 499.22, ALogP -1.17, HBA 12, HBD 7, PSA 253.09, QED 0.16
Compound (SMILES): CC(C)(C)C(=O)N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=S
InChIKey: YDDXXQBOCIZVFB-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 583.34, ALogP 0.04, HBA 12, HBD 7, PSA 256.17, QED 0.15
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: SQJQLYOMPSJVQS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.3, ALogP 1.92, HBA 4, HBD 2, PSA 108.74, QED 0.89
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1ccc(Cl)cc1
InChIKey: LUOBGWSINJEFCD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 298.77, ALogP 2.12, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1cccc2ccccc12
InChIKey: LKSDCWKLCIXACF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 314.39, ALogP 2.62, HBA 3, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1cccc(Oc2ccccc2)c1
InChIKey: WLBCVWIAECPTBK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 356.42, ALogP 3.26, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): O=C(O)Cc1cccc(-c2ccccc2OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: LBGKJHAXPFBMEW-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.35, ALogP 3.32, HBA 6, HBD 4, PSA 124.29, QED 0.3
Compound (SMILES): Nc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: ZPXMYTAGGGFLIP-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 499.16, ALogP -2.92, HBA 13, HBD 8, PSA 290.39, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: WXPWTKPQXYLOJH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.33, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.86
Compound (SMILES): O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccccc1
InChIKey: ODBGQZOSULKBDH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 390.44, ALogP 3.46, HBA 4, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): O=C(O)Cc1cccc(-c2ccccc2NC(=O)Cc2cc(O)c(O)c(O)c2)c1
InChIKey: GECTXBKUTWTTMG-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.4, ALogP 3.28, HBA 5, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=C(O)Cc1cccc(-c2ccccc2NC(=O)CCc2cc(O)c(O)c(O)c2)c1
InChIKey: OCFGEGWZWWXZQQ-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 407.42, ALogP 3.67, HBA 5, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): [N-]=[N+]=Nc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: DYVGSULTDVJPTN-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 525.15, ALogP -1.56, HBA 13, HBD 7, PSA 313.13, QED 0.08
Compound (SMILES): O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1
InChIKey: DTXSHIHLPJTPHO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 432.52, ALogP 4.28, HBA 4, HBD 3, PSA 87.66, QED 0.18
Compound (SMILES): O=C(Cc1cc(O)c(O)c(O)c1)Nc1cccc(C(=O)O)c1
InChIKey: FBTXRGUTPQFQMS-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.27, ALogP 1.68, HBA 5, HBD 5, PSA 127.09, QED 0.55
Compound (SMILES): O=c1[nH]c2ccccc2c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: BCPJXIHLEGELNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by non-radioactive immunosorbent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.34, ALogP 4.4, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: BOCQIRYQTWRJMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by non-radioactive immunosorbent assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 282.32, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: DJLHUFQQCHZLEK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 2527 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.88, ALogP 4.11, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): O=C(CCc1cc(O)c(O)c(O)c1)Nc1cccc(C(=O)O)c1
InChIKey: SIPFYLFVHRBZAL-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 317.3, ALogP 2.07, HBA 5, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)Cc2cc(O)c(O)c(O)c2)c1
InChIKey: MGQZCYRVONIJQR-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 317.3, ALogP 1.61, HBA 5, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)CCc2cc(O)c(O)c(O)c2)c1
InChIKey: AFZJAEOZRFMRRE-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.32, ALogP 2, HBA 5, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): CC(C)c1noc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: AAQCZWGHNUPNMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by non-radioactive immunosorbent assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 282.32, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)Cc2cc(O)c(O)c(O)c2)s1
InChIKey: DRVCBASQTDRSEY-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 399.42, ALogP 3.34, HBA 6, HBD 5, PSA 127.09, QED 0.4
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)CCc2cc(O)c(O)c(O)c2)s1
InChIKey: KBSJBLIFCLOXMF-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 413.45, ALogP 3.73, HBA 6, HBD 5, PSA 127.09, QED 0.38