lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(=O)N2CCCCC2)o1
InChIKey: FZYNDZPFUPHGRM-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 4.68, HBA 4, HBD 0, PSA 63.41, QED 0.48
Compound (SMILES): COc1cc(C)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: FUAUMTGROOJWPA-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 370.45, ALogP 4.36, HBA 4, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): CCCc1cc(-c2nc(C(C)(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZTQUDSFSSMPWPD-NRFANRHFSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.7, ALogP 7.41, HBA 5, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): CCCc1cc(-c2nc(C(F)(F)F)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: HEGJINSQHTYDEX-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 519.59, ALogP 7.13, HBA 5, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): N#Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: JOWNZAGZZQQDKI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: PBGYMEUYJWSKDY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 271.36, ALogP 4.36, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(F)(F)F)o1
InChIKey: GBJNNWLWHPYARC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 325.33, ALogP 5.07, HBA 3, HBD 0, PSA 43.1, QED 0.5
Compound (SMILES): CCc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)c(OC)c1
InChIKey: RBIDPFUSXWXMEN-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 384.47, ALogP 4.61, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): COc1cc(C#N)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZYAATVIJDWWNGI-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.43, ALogP 3.92, HBA 5, HBD 1, PSA 88.78, QED 0.66
Compound (SMILES): COc1cc(-c2nc(C(F)(F)F)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: GOJGFAYZIKEGTK-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 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 507.53, ALogP 6.19, HBA 6, HBD 1, PSA 77.88, QED 0.33
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: IMTYQPIAPDYUAT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.46, ALogP 4.9, HBA 6, HBD 0, PSA 82.29, QED 0.28
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(Br)o1
InChIKey: DMKFBAZOWIRQSU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 336.23, ALogP 4.81, HBA 3, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): CCOc1cc(C)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: OKYICBFIEIXCLZ-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 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 384.47, ALogP 4.75, HBA 4, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-n4cncn4)cc3)ccc21
InChIKey: AOZIYHRDHCZRJS-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 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.44, ALogP 3.62, HBA 6, HBD 1, PSA 86.47, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C
InChIKey: KZAIHPRSXFXXNU-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.56, ALogP 5.78, HBA 5, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: SHWZOKMNLUJQPA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in COS7 cells by [14C]oleamide breakdown
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc(=O)[nH]c(=O)[nH]2)o1
InChIKey: MCKAMZSBTSLCAF-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 3.09, HBA 5, HBD 2, PSA 108.82, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(-n2ccnn2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YYSCULLHLGWVSS-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 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 450.5, ALogP 3.58, HBA 7, HBD 2, PSA 115.57, QED 0.45
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-n4cnnc4)cc3Cl)ccc21
InChIKey: SUBFPLVLQKUFIF-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.89, ALogP 4.27, HBA 6, HBD 1, PSA 86.47, QED 0.51
Compound (SMILES): COc1cc(-c2nc(C)c(C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZBFIQWUEGZKBFS-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 467.59, ALogP 5.79, HBA 6, HBD 1, PSA 77.88, QED 0.38
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: DZMRAEAGLIEJDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2c[nH]c(=O)[nH]c2=O)o1
InChIKey: IISRXOQGPNUEFV-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 3.09, HBA 5, HBD 2, PSA 108.82, QED 0.45
Compound (SMILES): Cc1cc(-c2nc(C(F)(F)F)ns2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: BRUFULPAONKCPM-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.52, ALogP 5.88, HBA 6, HBD 1, PSA 81.54, QED 0.38
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccsc4)cc3)ccc21
InChIKey: YHQDLCWZPPUBLZ-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 408.52, ALogP 5.77, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccoc4)cc3)ccc21
InChIKey: IAMMTNGYAQSZKR-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 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 392.45, ALogP 5.3, HBA 4, HBD 1, PSA 68.9, QED 0.5
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccc5cc[nH]c5c4)cc3)ccc21
InChIKey: DIEDSCKQKIQIST-QHCPKHFHSA-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 441.53, ALogP 6.19, HBA 3, HBD 2, PSA 71.55, QED 0.3
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)o1
InChIKey: KMDBSYSLINSAAZ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 5.01, HBA 5, HBD 1, PSA 93.54, QED 0.4
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4cccnc4)cc3)ccc21
InChIKey: INUNTZWRDQTYAT-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 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.48, ALogP 5.1, HBA 4, HBD 1, PSA 68.65, QED 0.5
Compound (SMILES): COc1ccncc1-c1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIKey: HVUXJWMRVBQKNL-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 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 433.5, ALogP 5.11, HBA 5, HBD 1, PSA 77.88, QED 0.45
Compound (SMILES): COc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: NPZMDWHUIIGJNS-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.63, ALogP 6.05, HBA 6, HBD 1, PSA 77.88, QED 0.35
Compound (SMILES): CCOc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1
InChIKey: WMOAALINFRTEGC-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 483.59, ALogP 5.57, HBA 7, HBD 1, PSA 87.11, QED 0.34
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c1ccn2C
InChIKey: IJQXLXIHFZMCIG-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 421.54, ALogP 5.48, HBA 4, HBD 1, PSA 60.69, QED 0.44
Compound (SMILES): C=CCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
InChIKey: IRLTZHNVNZCDBC-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.49, ALogP 5.25, HBA 3, HBD 2, PSA 71.55, QED 0.36
Compound (SMILES): CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VIVBCFKGUVZCLT-LRDJCYRESA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 509.67, ALogP 5.99, HBA 6, HBD 1, PSA 77.35, QED 0.38
Compound (SMILES): Cc1cc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc2[nH]1
InChIKey: VWRDBVHONGAOAW-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.46, ALogP 4.83, HBA 3, HBD 2, PSA 71.55, QED 0.55
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4cc[nH]c4c3)ccc21
InChIKey: CCVHGXZXEPGAEU-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.43, ALogP 4.52, HBA 3, HBD 2, PSA 71.55, QED 0.58
Compound (SMILES): COc1cc(-c2nc3c(s2)CCCO3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: NEKYUSPFTJAEJF-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 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 495.6, ALogP 5.5, HBA 7, HBD 1, PSA 87.11, QED 0.37
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: UBZORZBZKNRJFC-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 489.59, ALogP 6.32, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): CCCc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: DABDLIFECGXQNC-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 509.67, ALogP 6.9, HBA 6, HBD 1, PSA 77.88, QED 0.25
Compound (SMILES): CC(=O)c1sc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)nc1C
InChIKey: DEVPNPBNEIOOMX-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 465.57, ALogP 5.67, HBA 6, HBD 1, PSA 85.72, QED 0.31
Compound (SMILES): CCCc1cc(-c2nc(C)c(C(C)=O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: XUJUKBDYMUPHEK-NRFANRHFSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 507.65, ALogP 6.63, HBA 6, HBD 1, PSA 85.72, QED 0.22
Compound (SMILES): COc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: GOSXNLFAIVNWCX-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.61, ALogP 5.96, HBA 7, HBD 1, PSA 87.11, QED 0.31
Compound (SMILES): CCCc1cc(-c2nc(OCC)c(C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: XFEBTJLTAZGGPY-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 509.67, ALogP 6.82, HBA 6, HBD 1, PSA 77.88, QED 0.25
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 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 = 49 nM (pChEMBL 7.309999942779541)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.61, ALogP 5.88, HBA 7, HBD 1, PSA 87.11, QED 0.31
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 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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 477.48, ALogP 6.15, HBA 5, HBD 1, PSA 81.79, QED 0.35
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 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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.69, ALogP 6.13, HBA 6, HBD 1, PSA 88.96, QED 0.28
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C)noc12
InChIKey: NUTUSSDZMGFKKF-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 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 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 395.46, ALogP 4.8, HBA 5, HBD 1, PSA 81.79, QED 0.55
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.54, ALogP 5.17, HBA 6, HBD 2, PSA 105.95, QED 0.4
Compound (SMILES): Cc1noc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
InChIKey: OSVNFBIFFWEZCZ-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 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 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): 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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
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 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.57, ALogP 5.18, HBA 7, HBD 2, PSA 115.18, QED 0.35
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
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 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 453.41, ALogP 3.64, HBA 6, HBD 3, PSA 97.25, QED 0.53
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 525.62, ALogP 5.31, HBA 7, HBD 3, PSA 126.18, QED 0.26
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4ncoc4c3)ccc21
InChIKey: OSMZPSCTDMDVAT-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): Cc1coc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
InChIKey: MFKRZXFZDLXBHI-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 = 1950 nM (pChEMBL 5.710000038146973)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 509.62, ALogP 5.74, HBA 6, HBD 2, PSA 105.95, QED 0.28
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4[nH]ccc4c3)ccc21
InChIKey: NTVMEMFFWPVNGF-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 = 1800 nM (pChEMBL 5.75)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 469.56, ALogP 5.18, HBA 7, HBD 1, PSA 87.11, QED 0.39
Compound (SMILES): Cn1ccc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc21
InChIKey: QHEUOOHYXBVNFY-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 = 6700 nM (pChEMBL 5.170000076293945)
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 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 = 116 nM (pChEMBL 6.940000057220459)
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 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 = 294 nM (pChEMBL 6.53000020980835)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 495.64, ALogP 6.51, HBA 6, HBD 1, PSA 77.88, QED 0.27
Compound (SMILES): Cc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
InChIKey: BYCAERLPWMCTIO-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 = 6850 nM (pChEMBL 5.159999847412109)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 407.51, ALogP 5.47, HBA 3, HBD 2, PSA 71.55, QED 0.44
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 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(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: AZXGXVQWEUFULR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 647.9, ALogP 7.02, HBA 4, HBD 2, PSA 87.74, QED 0.23
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
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 356.45, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: KYARBIJYVGJZLB-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  47955 nM (pChEMBL 4.318999767303467)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): O=C(NO)/C(=C\c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: HJPWSHCUMPAXLD-GDNBJRDFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 1372 nM (pChEMBL 5.860000133514404)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
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: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 331.32, ALogP 1.75, HBA 5, HBD 5, PSA 127.09, QED 0.51
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): Cc1cc(O)c(O)c(O)c1
InChIKey: NYUABOGYMWADSF-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
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: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer-2-mediated quorum sensing after 3 to 4 hrs
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
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 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 > 100000 nM (pChEMBL 4)
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 Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
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): 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 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.22, ALogP -1.17, HBA 12, HBD 7, PSA 253.09, QED 0.16
Compound (SMILES): O=C(O)Cc1cccc(-c2ccccc2NC(=O)Cc2cc(O)c(O)c(O)c2)c1
InChIKey: GECTXBKUTWTTMG-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
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: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 407.42, ALogP 3.67, HBA 5, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): O=C(Cc1cc(O)c(O)c(O)c1)Nc1cccc(C(=O)O)c1
InChIKey: FBTXRGUTPQFQMS-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.27, ALogP 1.68, HBA 5, HBD 5, PSA 127.09, QED 0.55
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: BOCQIRYQTWRJMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.32, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(CCc1cc(O)c(O)c(O)c1)Nc1cccc(C(=O)O)c1
InChIKey: SIPFYLFVHRBZAL-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
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)CCc2cc(O)c(O)c(O)c2)c1
InChIKey: AFZJAEOZRFMRRE-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-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): O=C(O)Cc1ccc(-c2ccccc2NC(=O)Cc2cc(O)c(O)c(O)c2)s1
InChIKey: DRVCBASQTDRSEY-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 413.45, ALogP 3.73, HBA 6, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): O=C(Cc1cc(O)c(O)c(O)c1)N[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: WKKAUWRJIMHJHG-MGCOHNPYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 309.32, ALogP 1.11, HBA 5, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=C(CCc1cc(O)c(O)c(O)c1)N[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: MMSKVGWCYLQTQR-XYPYZODXSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 323.35, ALogP 1.5, HBA 5, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=C(Cc1cc(O)c(O)c(O)c1)NCc1ccc(C(=O)O)cc1
InChIKey: HHDPBSRQOYJKJX-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 317.3, ALogP 1.36, HBA 5, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIKey: NJQHZBRWPXRTIW-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans recombinant GST-RmtA expressed in BL21 cells
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 495.28, ALogP 5.2, HBA 8, HBD 3, PSA 138.44, QED 0.29
Compound (SMILES): Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N
InChIKey: WVYMEHMNEMRCEL-SFVWPUANSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.39, ALogP 4.11, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: PCGISRHGYLRXSR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells using Histone H4(1-20) substrate preincubated for 5 mins measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 504.5, ALogP 3.54, HBA 7, HBD 6, PSA 190.33, QED 0.23
Compound (SMILES): CN1CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-XUVXKRRUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)/C=C/c2cc(O)c(O)c(O)c2)s1
InChIKey: XQGGTSYFQWFPNV-VMPITWQZSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 411.44, ALogP 3.81, HBA 6, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)/C=C/c2ccc(O)c(O)c2O)s1
InChIKey: AUAHHVYUXMHSDO-UXBLZVDNSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 411.44, ALogP 3.81, HBA 6, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-AABGKKOBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Compound was evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS radioligand using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1-c1ccc(C(=O)O)s1)c1cccc(-c2ccc(O)c(O)c2O)c1
InChIKey: UWEWOIYXLWDCAV-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.47, ALogP 5.15, HBA 6, HBD 5, PSA 127.09, QED 0.27
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JNDQWNMDDVQDNC-CMXBXVFLSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)cc2)s1
InChIKey: SERRSGRGANILJR-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2ccc(-c3ccc(O)c(O)c3O)cc2)s1
InChIKey: UAVDYRZYPVHLQZ-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2cccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)c2)s1
InChIKey: GKJTVNPDAWUFJJ-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JNDQWNMDDVQDNC-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-NFQNBQCWSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-SXWPHCFWSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-HWAJWLCKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): CN1CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: UJXAGMVNACHDOG-RBUKOAKNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 325.48, ALogP 4.11, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-CCXMUWKTSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)CCc1cc(O)c(O)c(O)c1
InChIKey: GMYGPJIWWTWLKU-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 331.32, ALogP 2.38, HBA 5, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: UJXAGMVNACHDOG-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 325.48, ALogP 4.11, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN1CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-ZCNNSNEGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-HSALFYBXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VUVASMYWPNXOGI-TUFLPTIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 588.71, ALogP -1.04, HBA 9, HBD 7, PSA 205.74, QED 0.2