lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2nc(C)c(C(C)=O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IILOBIPXSQDFDA-IBGZPJMESA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 495.6, ALogP 5.68, HBA 7, HBD 1, PSA 94.95, QED 0.27
Compound (SMILES): CCOc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)sc1C
InChIKey: UQFZTBWTJZBMDL-IBGZPJMESA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 497.61, ALogP 5.88, HBA 7, HBD 1, PSA 87.11, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1cccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc12
InChIKey: ACMPKMSXOFRFCC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.53, ALogP 3.63, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc2c1
InChIKey: GPVBQLNDQYZKGQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.53, ALogP 3.63, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(Oc2ccccc2)CC1
InChIKey: PLLMNEPTGHLYBT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 336.39, ALogP 3.56, HBA 3, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIKey: WTECNPFZKVXOSX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.53, ALogP 3.63, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): O=C(c1cc2cc3[nH]c(=O)oc3cc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: JAWRZCUFPBKZKB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.43, ALogP 3.7, HBA 3, HBD 2, PSA 82.1, QED 0.57
Compound (SMILES): O=C(c1nc2ccc(O)cc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: BOZSYJQUWROAKM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.41, ALogP 3.36, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): O=C(c1cc2c(ccc3cn[nH]c32)[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: CUZVVTDJVSKNIQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 358.44, ALogP 4.14, HBA 2, HBD 2, PSA 64.78, QED 0.58
Compound (SMILES): O=C(c1cc2c(ccc3[nH]ncc32)[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: AMZJRNJGGXNLCG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.44, ALogP 4.14, HBA 2, HBD 2, PSA 64.78, QED 0.58
Compound (SMILES): O=C(c1ccccc1)C1CCN(C(=O)c2cc3ccc(O)cc3[nH]2)CC1
InChIKey: WFLDEUOINAAHBR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 348.4, ALogP 3.61, HBA 3, HBD 2, PSA 73.4, QED 0.71
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(C(O)c2ccccc2)CC1
InChIKey: SWVYCQUYJGMYRI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.42, ALogP 3.46, HBA 3, HBD 3, PSA 76.56, QED 0.68
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: FUFKSKFBIGGIGV-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.48, ALogP 6.15, HBA 5, HBD 1, PSA 81.79, QED 0.35
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(Nc2ccccc2)CC1
InChIKey: SQZLMXIAOINTOR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 335.41, ALogP 3.59, HBA 3, HBD 3, PSA 68.36, QED 0.69
Compound (SMILES): O=C(c1cc2c(ccc3[nH]cnc32)[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: MECHQXUWFDXHDS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.44, ALogP 4.14, HBA 2, HBD 2, PSA 64.78, QED 0.58
Compound (SMILES): CCCc1cc(-c2nc(C)c(C(=O)N(C)C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: BOIFMTPHEQFLJE-NRFANRHFSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 536.69, ALogP 6.13, HBA 6, HBD 1, PSA 88.96, QED 0.28
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: GIPXBWDOUUEQLT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.41, ALogP 4.11, HBA 2, HBD 2, PSA 56.33, QED 0.75
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C)noc12
InChIKey: NUTUSSDZMGFKKF-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 423.51, ALogP 5.44, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): Cc1noc2c(C)c(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
InChIKey: GYLMBHYEEPSETC-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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 395.46, ALogP 4.8, HBA 5, HBD 1, PSA 81.79, QED 0.55
Compound (SMILES): COc1cc(-c2nc(C)c(C(=O)N(C)C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZJOFXAJCGLRQOX-IBGZPJMESA-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 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 524.64, ALogP 5.18, HBA 7, HBD 1, PSA 98.19, QED 0.35
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 GST-tagged Homo sapiens (human) PPARalpha ligand binding domain after 2 hr by FRET assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.45, ALogP 4.28, HBA 2, HBD 2, PSA 56.33, QED 0.74
Compound (SMILES): COc1ccccc1CC1CCN(C(=O)c2cc3ccc(O)cc3[nH]2)CC1
InChIKey: INIPPSWSAGXPOS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.45, ALogP 3.98, HBA 3, HBD 2, PSA 65.56, QED 0.74
Compound (SMILES): Cc1noc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
InChIKey: OSVNFBIFFWEZCZ-INIZCTEOSA-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 = 16 nM (pChEMBL 7.800000190734863)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 828 nM (pChEMBL 6.079999923706055)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
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 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 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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 333.43, ALogP 4.15, HBA 2, HBD 3, PSA 63.11, QED 0.5
Compound (SMILES): Cn1c(C(=O)N2CCC(Cc3ccccc3)CC2)cc2ccc(O)cc21
InChIKey: VJKVXRCXQHADTO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 5773 nM (pChEMBL 5.239999771118164)
Descriptors: MW 348.45, ALogP 3.98, HBA 3, HBD 1, PSA 45.47, QED 0.78
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
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 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 > 10000 nM (pChEMBL 5)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 509.62, ALogP 5.74, HBA 6, HBD 2, PSA 105.95, QED 0.28
Compound (SMILES): Oc1ccc2cc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIKey: XCBFDMFJYYJHAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 320.44, ALogP 4.33, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): O=C(c1nc2ccc(O)cc2s1)N1CCC(Cc2ccccc2)CC1
InChIKey: ZAYPSQXTWIDULM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 2597 nM (pChEMBL 5.590000152587891)
Descriptors: MW 352.46, ALogP 4.1, HBA 4, HBD 1, PSA 53.43, QED 0.77
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 5613 nM (pChEMBL 5.25)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 1901 nM (pChEMBL 5.71999979019165)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
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 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 407.51, ALogP 5.47, HBA 3, HBD 2, PSA 71.55, QED 0.44
Compound (SMILES): CCCOc1cncc(-c2cccc(CNc3cccnc3N)c2)c1
InChIKey: CXPQVRUSZWCUDZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 334.42, ALogP 4.13, HBA 5, HBD 2, PSA 73.06, QED 0.68
Compound (SMILES): Nc1ncccc1NCc1cccc(-c2ccc3cc[nH]c3c2)c1
InChIKey: LPQUIIHPUGDHJK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 314.39, ALogP 4.42, HBA 3, HBD 3, PSA 66.73, QED 0.52
Compound (SMILES): O=C(NCc1cccnc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: IKSOSHYRFLZPCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.84, ALogP 4.05, HBA 3, HBD 3, PSA 86.46, QED 0.49
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.46, ALogP 3.99, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): Nc1ncccc1NCc1cc(-c2ccc3cc[nH]c3c2)ccc1OCc1ccccc1
InChIKey: IWQIMHIJDLAOHB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 420.52, ALogP 6, HBA 4, HBD 3, PSA 75.96, QED 0.3
Compound (SMILES): Nc1ncccc1NCc1cc(-c2ccc3cc[nH]c3c2)ccc1OCc1ccccn1
InChIKey: KMBPJSHPAXOXBT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 421.5, ALogP 5.4, HBA 5, HBD 3, PSA 88.85, QED 0.33
Compound (SMILES): O=C(NCc1ccncc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: CADGSMIYKABFOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.84, ALogP 4.05, HBA 3, HBD 3, PSA 86.46, QED 0.49
Compound (SMILES): O=C(NC1c2ccccc2CC1O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: HJULFTQEKBTIGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans recombinant GST-RmtA expressed in BL21 cells
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 100 nM (pChEMBL 7)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.76, ALogP 5.5, HBA 3, HBD 4, PSA 93.8, QED 0.3
Compound (SMILES): O=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: YMUYGRBBEDYUOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.31, ALogP 4.98, HBA 3, HBD 4, PSA 93.8, QED 0.33
Compound (SMILES): O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O
InChIKey: YDCFOUBAMGLLKA-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Secondary Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 715 (Primary dose response assay preceding this secondary confirmation assay.), 630 (Primary screen preceding this secondary confirmation assay.)]
Measurement: IC50 < 1250 nM (pChEMBL 5.9029998779296875)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 647.9, ALogP 7.02, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): Cc1cccc(CC2CCN(C(=O)c3nc4ccc(O)cc4[nH]3)CC2)c1
InChIKey: YDZMDZHUSDVILG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.43, ALogP 3.67, HBA 3, HBD 2, PSA 69.22, QED 0.76
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: FYNXWPSWTKNQFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 387.46, ALogP 4.57, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): O=C(c1nc2ccc(O)cc2[nH]1)N1CCC(Cc2cccc(F)c2)CC1
InChIKey: BCPZLECCLQSTRW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 353.4, ALogP 3.5, HBA 3, HBD 2, PSA 69.22, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIKey: RTZLRFNPNAHIFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.82, ALogP 4.98, HBA 2, HBD 3, PSA 73.57, QED 0.48
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.86, ALogP 4.28, HBA 3, HBD 4, PSA 110.87, QED 0.37
Compound (SMILES): Nc1cccc(CCc2ccccc2)n1
InChIKey: YEFODTWJWGCYRV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 198.27, ALogP 2.45, HBA 2, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): Nc1cccc(CCc2ccc3cc[nH]c3c2)n1
InChIKey: OSHSZKRWKLQZBV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 237.31, ALogP 2.93, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): COc1cccc(-c2cccc(CCc3cccc(N)n3)c2)c1
InChIKey: AEVBKBAFFJKFJZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.39, ALogP 4.12, HBA 3, HBD 1, PSA 48.14, QED 0.77
Compound (SMILES): Cc1ccc(CC2CCN(C(=O)c3nc4ccc(O)cc4[nH]3)CC2)cc1
InChIKey: OSXYEGVWXKWYRA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 349.43, ALogP 3.67, HBA 3, HBD 2, PSA 69.22, QED 0.76
Compound (SMILES): Nc1ncccc1NCc1ccccc1
InChIKey: MUKAGFLFIMVSQN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 310000 nM (pChEMBL 3.509999990463257)
Descriptors: MW 199.26, ALogP 2.28, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): Nc1ncccc1NCc1cccc(-c2cccnc2)c1
InChIKey: NQSBHBFOOVYRNM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 276.34, ALogP 3.34, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): COc1cncc(-c2cccc(CNc3cccnc3N)c2)c1
InChIKey: PGAWZMRRCVSRIM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.37, ALogP 3.35, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
InChIKey: PDJZASCRQRBYQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled-enzyme assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
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), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 312.37, ALogP 1.98, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: AYAUNYIVFRMOEV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.4, ALogP 2.82, HBA 3, HBD 3, PSA 78.43, QED 0.36