lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)CNC(=O)CC(F)(F)F)cc1
InChIKey: SIJCBADTDAULTA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.38, ALogP 2.83, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CC2)cc1
InChIKey: SBYDVCNHRKXOCI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.41, ALogP 3.36, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIKey: PFRCFLJPPNZTNJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.46, ALogP 2.51, HBA 6, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccoc1
InChIKey: RYRCTIRXKBLKLQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 421.43, ALogP 2.91, HBA 7, HBD 2, PSA 113.9, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)[C@H](C)NC(=O)CC(F)(F)F)cc1
InChIKey: FJRMPKGHJIYTNT-ZDUSSCGKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.4, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CC(C)Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: VYPYSWWKHUDIRT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 397.46, ALogP 2.92, HBA 6, HBD 2, PSA 100.76, QED 0.71
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc21
InChIKey: NDGAAHHNCVCWLL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.47, ALogP 3.45, HBA 6, HBD 2, PSA 100.76, QED 0.66
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(Cl)ccc21
InChIKey: TWLXPLMKQBRUHP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.93, ALogP 3.97, HBA 6, HBD 2, PSA 100.76, QED 0.63
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QNJAKUMXJFWQOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCC#N)ccc21
InChIKey: QFXIOPUUUDMJAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 466.52, ALogP 3.22, HBA 8, HBD 2, PSA 133.78, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: PQWVLTVOZZLFQY-NJNPRVFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 323.48, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCCc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: OUWLFPDEWNFHLB-PDVBFRJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.63, ALogP 6.63, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cccnc3c21
InChIKey: IXEONLGAFBTDDR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1
InChIKey: UIDNJSJRQSMKIV-JGGQBBKZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.38, ALogP 3.45, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1
InChIKey: STAHNRBMYYBQQC-QTGUNEKASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.51, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1-c1ccccc1
InChIKey: OUGVNXFNEABXRQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 417.45, ALogP 3.26, HBA 6, HBD 2, PSA 100.76, QED 0.52
Compound (SMILES): CC(C)(C)c1nc(N2CCN(C/C=C/CN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: UZZUNWBAZUITJX-VOTSOKGWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 487.57, ALogP 4.45, HBA 5, HBD 0, PSA 52.57, QED 0.58
Compound (SMILES): O=C(O)C1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey: BAFNRJAFKSSKNK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 494.49, ALogP 4.48, HBA 5, HBD 3, PSA 79.82, QED 0.47
Compound (SMILES): CC(C)[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: LUDLDYBUCPLMCL-WDJPJFJCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.53, ALogP 5.26, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: NAJNBKZODYMPGW-QUURXOELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.56, ALogP 5.79, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CNC1CCC2CCC1(c1ccccc1)N2
InChIKey: GXIFPPFQXPIEKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.45, ALogP 4.49, HBA 4, HBD 2, PSA 42.52, QED 0.74
Compound (SMILES): COc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QYFDJULDEBKKKE-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.45, ALogP 4.38, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCN)C[C@@]1(C)c1cccc(O)c1
InChIKey: AVDLRCXTQMKTCH-QTGUNEKASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.52, ALogP 3.95, HBA 3, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): CC(=O)NCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: GUSBPHHTGKVYTP-DNVKUUNQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.56, ALogP 4.13, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): CS(=O)(=O)NCC1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey: NUTYWRAIFXRNNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 557.61, ALogP 3.94, HBA 6, HBD 3, PSA 88.69, QED 0.38
Compound (SMILES): COC(=O)c1c(OCCN2CCCCC2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: KSKXCLMAVSEKHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 483.52, ALogP 5.01, HBA 7, HBD 0, PSA 86.05, QED 0.32
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCC1CCCCC1
InChIKey: WKHUJGFKHHPASV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.47, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.46, ALogP 3.02, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): C=CCN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QEQBGMMNBYPMCR-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 265.36, ALogP 3.35, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): C[C@H](N)Cn1ccc2cc(Cl)c3ncccc3c21
InChIKey: GSMBZPFAFVMZKF-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 259.74, ALogP 3.19, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): O=C(O)Cn1ccc2ccc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cc21
InChIKey: OQVNJRQZIUNACE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: DZYPLUQOZHFGDL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 369.4, ALogP 2.29, HBA 6, HBD 2, PSA 100.76, QED 0.72
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: ZXWVCCFKIRBLDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2cnn1CC(F)(F)F
InChIKey: BLFSFPLFARTKFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.22, ALogP 5.12, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)N(CCCCN1CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC1)C(=O)CCC2=O
InChIKey: KTJXBGFKGUUNHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 577.65, ALogP 4.72, HBA 8, HBD 0, PSA 88.1, QED 0.42
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3CCC(=O)CCC3=O)CC2)cc(C(F)(F)F)n1
InChIKey: FKDUMTZHFXGASD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.55, ALogP 3.28, HBA 6, HBD 0, PSA 69.64, QED 0.6
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCNC(=O)c2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: LNEHCLOLWAQHIF-NTGKZJMKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.63, ALogP 5.42, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: FKHBHNWGBJHKGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 517.6, ALogP 4.7, HBA 6, HBD 0, PSA 69.64, QED 0.52
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: DEKKPOFNXDYMKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCN2CCCC2)C[C@@]1(C)c1cccc(O)c1
InChIKey: RWTHZAWTEOQTJR-GEWUYGHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.61, ALogP 5.09, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cccc21
InChIKey: OSODZFHPHPHFGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2c(F)cccc21
InChIKey: JJMAXGLXXFRXDZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.47, ALogP 3.45, HBA 6, HBD 2, PSA 100.76, QED 0.66
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCC
InChIKey: NHWSLIKPWGFCKE-KVSKMBFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 289.46, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: VIPXJADEILSYRZ-ILZDJORESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 303.49, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: COMBRMJRXRQTHS-FBBABVLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 317.52, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCCc4c(O)cccc43)CC2)cc(C(F)(F)F)n1
InChIKey: MONABEPWKHXIEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 519.61, ALogP 4.77, HBA 6, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): CCCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: CWLAOZOVCXCXKJ-CZTZKLFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 331.54, ALogP 5.74, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)[C@@H](C)NC(=O)CC(F)(F)F)cc1
InChIKey: FJRMPKGHJIYTNT-CYBMUJFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.4, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(N)ccc21
InChIKey: JOEBQVGINQUNSN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 426.5, ALogP 2.9, HBA 7, HBD 3, PSA 126.78, QED 0.55
Compound (SMILES): CC(C)n1nnc2cc(C(=O)O)ccc21
InChIKey: RUTVRAJKELSHCC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 205.22, ALogP 1.71, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
InChIKey: YLXUCIABXCKZJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CC(C)c1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIKey: DBGUOIUUPWAFFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.31, ALogP 6.24, HBA 5, HBD 0, PSA 52.71, QED 0.35
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ccn1CC(F)(F)F
InChIKey: OZKNIYDKUNRBKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.24, ALogP 5.72, HBA 4, HBD 0, PSA 39.82, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncc(C(F)(F)F)c3)CC2)cc1
InChIKey: NUIDKWQAWKKXKU-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.47, ALogP 4.13, HBA 5, HBD 2, PSA 97.39, QED 0.48
Compound (SMILES): Nc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC1CC1
InChIKey: BVSNSEBXFBXOBP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.48, ALogP 2.65, HBA 7, HBD 3, PSA 126.78, QED 0.55
Compound (SMILES): O=S(=O)(NCC1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccccc1
InChIKey: KKKGFVLMGTXNNX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.68, ALogP 5.37, HBA 6, HBD 3, PSA 88.69, QED 0.25
Compound (SMILES): Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCC2
InChIKey: PDUWSCQCOXYEBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 306.82, ALogP 4.11, HBA 3, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CCCc1ccccc1
InChIKey: UFNFCLGKFGNQRF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.38, ALogP 3.82, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CC1CCC1
InChIKey: BOMHRRVNFJMMGG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.47, ALogP 3.07, HBA 6, HBD 2, PSA 100.76, QED 0.69
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/Cl)C1CC[C@@H]2O
InChIKey: PHKKCWVLOCDAJQ-ALBGZISYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 336.9, ALogP 4.4, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-TUYUVJPESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of 5HT
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCC1CC1
InChIKey: WQCGANAJIIVGSB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.47, ALogP 3.07, HBA 6, HBD 2, PSA 100.76, QED 0.69
Compound (SMILES): O=C(O)c1ccc2c(c1)nnn2C1CCCCC1
InChIKey: GLIAIPXYMCWRTG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.28, ALogP 2.63, HBA 4, HBD 1, PSA 68.01, QED 0.88
Compound (SMILES): [2H]C([2H])([2H])N(C[C@H]1CCCC[C@]1(O)c1cccc(OC)c1)C([2H])([2H])[2H]
InChIKey: TVYLLZQTGLZFBW-ZEYWGEJISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of 5HT
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): [2H]C([2H])([2H])N(C[C@H]1CCCC[C@]1(O)c1cccc(O)c1)C([2H])([2H])[2H]
InChIKey: UWJUQVWARXYRCG-BMJHUOGNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of 5HT
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCN=[N+]=[N-])c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: JTJSLKFUDOMDOL-RQZHXJHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.56, ALogP 6.38, HBA 4, HBD 1, PSA 81.46, QED 0.12
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCC(N)=O)ccc21
InChIKey: XCBRQLUBWBEIBB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 484.53, ALogP 2.18, HBA 8, HBD 3, PSA 153.08, QED 0.46
Compound (SMILES): CC(C)(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NCCO)ccc21
InChIKey: LQLKAPCFHXJFPN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.58, ALogP 3.11, HBA 8, HBD 4, PSA 133.02, QED 0.42
Compound (SMILES): CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: PMPUMRAPFFYFRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 2024 nM (pChEMBL 5.690000057220459)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CSCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: KOKFDHHICYICJW-DQSJHHFOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.64, ALogP 6.43, HBA 4, HBD 1, PSA 32.7, QED 0.27
Compound (SMILES): CCCCCCCCNC(=O)[C@@H](COP(=O)(O)O)NC(=O)CCCCCCC
InChIKey: KYYOMFFWXGDZHH-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.5, ALogP 3.42, HBA 4, HBD 4, PSA 124.96, QED 0.2
Compound (SMILES): CCCCCCCCNC(=O)[C@H](COP(O)(O)=S)NC(=O)CCCCCCC
InChIKey: VNBIUEOBRLCNQI-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.57, ALogP 3.53, HBA 4, HBD 4, PSA 107.89, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C([2H])([2H])[2H])C([2H])([2H])[2H])c1
InChIKey: TVYLLZQTGLZFBW-OUONYHMNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of 5HT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCN=[N+]=[N-])c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: IXAUZZLGXQQMMN-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.54, ALogP 5.99, HBA 4, HBD 1, PSA 81.46, QED 0.19
Compound (SMILES): CCCCCCCCOC[C@@H](COP(O)(O)=S)OCCCCCCCC
InChIKey: PLCCQSPJUXGEHV-IBGZPJMESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 412.57, ALogP 5.33, HBA 4, HBD 2, PSA 68.15, QED 0.21
Compound (SMILES): CCCCCCCCOC[C@H](COP(O)(O)=S)OCCCCCCCC
InChIKey: PLCCQSPJUXGEHV-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor transfected RH7777 cells
Measurement: EC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 412.57, ALogP 5.33, HBA 4, HBD 2, PSA 68.15, QED 0.21
Compound (SMILES): CCCCCCCCOC[C@@H](COP(=O)(O)O)OCCCCCCCC
InChIKey: GDLXQEKNJMCXRS-IBGZPJMESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 396.51, ALogP 5.22, HBA 4, HBD 2, PSA 85.22, QED 0.22
Compound (SMILES): CCCCCCCCNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCC
InChIKey: KYYOMFFWXGDZHH-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 422.5, ALogP 3.42, HBA 4, HBD 4, PSA 124.96, QED 0.2
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC(=O)CCCCCCC
InChIKey: CUXSKJSPPDINEH-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.54, ALogP 4.39, HBA 6, HBD 2, PSA 102.29, QED 0.18
Compound (SMILES): CCCCCCCCOC[C@H](COP(=O)(O)O)OCCCCCCCC
InChIKey: GDLXQEKNJMCXRS-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 396.51, ALogP 5.22, HBA 4, HBD 2, PSA 85.22, QED 0.22
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ccncc3c21
InChIKey: WLQHTTMOCDZDRH-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2ccccc2c1
InChIKey: HECOADMZVNOEPY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.48, ALogP 5.52, HBA 3, HBD 1, PSA 29.85, QED 0.44
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cnccc3c21
InChIKey: DBBQAOGBHMWNBA-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2c(c1)OCO2
InChIKey: CARSKLMPPXNAOS-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.43, ALogP 4.1, HBA 5, HBD 1, PSA 48.31, QED 0.58
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: RRDYXHHANIMNOJ-BHZMNEKRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 302.46, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): O=C1C2N=C(c3ccccc3Cl)N(c3ccc(Cl)cc3)C2N=CN1CC(F)(F)F
InChIKey: BBUPTNCPDJNCQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.24, ALogP 4.39, HBA 4, HBD 0, PSA 48.27, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSCc1ccccc1
InChIKey: YXMKVIIMIOPCBO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.83, ALogP 4.52, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(C(=O)NCCc2ccccc2)n1
InChIKey: XAVSESQGFAJPCJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.46, ALogP 3.03, HBA 3, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: JZJPIXSLZQLFLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.45, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCCCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: LITCAKDCGXFMNT-XKCSPQBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 345.57, ALogP 6.13, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1Cl
InChIKey: IOWLQMQWFHPXJT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.84, ALogP 4.59, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCOC(=O)CNc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIKey: OGFBGXULTNAQFC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 512.59, ALogP 3.29, HBA 9, HBD 3, PSA 139.09, QED 0.39
Compound (SMILES): O=c1nc(C2CC3(c4ccccc4)NC2CCC3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1
InChIKey: QKMNCMIKEOYLQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 515.54, ALogP 3.83, HBA 6, HBD 4, PSA 104.06, QED 0.36
Compound (SMILES): CS(=O)(=O)NC(=O)C1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey: OWZMXGWNSWZOSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 571.59, ALogP 3.47, HBA 7, HBD 3, PSA 105.76, QED 0.4
Compound (SMILES): COc1cccc2c1CCCC(=O)N2CCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: ZXIPYIPSODOSDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 533.64, ALogP 5.07, HBA 6, HBD 0, PSA 61.8, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3c(=O)ccc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: LRTWYJMSDIOBGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.57, ALogP 4.71, HBA 6, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3CCC2(c2ccccc2)N3)c1
InChIKey: VBOXQXAJDAUESQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 432.49, ALogP 5.03, HBA 4, HBD 2, PSA 42.52, QED 0.64
Compound (SMILES): FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3NC2(c2ccccc2)CC3c2nnn[nH]2)c1
InChIKey: QZHOKWHGBRFWKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 500.53, ALogP 3.93, HBA 7, HBD 3, PSA 96.98, QED 0.43
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: ZRPHNBZAKYUMQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.57, ALogP 4.31, HBA 6, HBD 0, PSA 69.64, QED 0.43
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCCc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: GTZSQZPMHIHCCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 503.61, ALogP 5.06, HBA 5, HBD 0, PSA 52.57, QED 0.52
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCSc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: MGBCZDZRQGYLRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 521.65, ALogP 5.22, HBA 6, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2ccn(CC(=O)O)c2c1
InChIKey: CHUOXAKJPAYADI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cccc21
InChIKey: PPVXGVGCRLCSQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 2707 nM (pChEMBL 5.570000171661377)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): Cc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: XWFUGWXBKUSWFS-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.45, ALogP 4.68, HBA 3, HBD 1, PSA 29.85, QED 0.58
Compound (SMILES): O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21
InChIKey: ARANAEFVKLANAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIKey: IXMNBHPNQQLFMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.25, ALogP 5.43, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1cccc2c1ccn2CC(=O)O
InChIKey: USVDKVGSRMENDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 2409 nM (pChEMBL 5.619999885559082)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2c(ccn2CC(=O)O)c1
InChIKey: XNMKUDNOJPRNBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIKey: KYINRGKLNGUUGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.28, ALogP 5.68, HBA 5, HBD 0, PSA 52.71, QED 0.39
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: MZLLOCKOYWOFPI-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.52, ALogP 4.67, HBA 4, HBD 2, PSA 52.93, QED 0.51
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21
InChIKey: KAFMYLUZZVTZNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): O=c1c2nn(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)c2ncn1C1CCCCC1
InChIKey: BSDMJYSSFPMYNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.35, ALogP 6.06, HBA 5, HBD 0, PSA 52.71, QED 0.39
Compound (SMILES): O=c1c2nn(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)c2ncn1CC(F)(F)F
InChIKey: TZMLQWOKHPFVET-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.22, ALogP 5.12, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1Cl
InChIKey: DRERWZQTMBLMNH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 349.87, ALogP 5.02, HBA 3, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)C1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey: XVOFQVYYIGNDLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 633.66, ALogP 4.9, HBA 7, HBD 3, PSA 105.76, QED 0.27
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1
InChIKey: OCWOUQYVSKKXRS-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 315.42, ALogP 4.37, HBA 3, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): FC(F)(F)Oc1ccc(Cl)c(CNC2CCC3CCC2(c2ccccc2)N3)c1
InChIKey: QJLPTGTXRGEKCS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.87, ALogP 5.14, HBA 3, HBD 2, PSA 33.29, QED 0.72
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: XYSBQYUENLDGMI-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.47, ALogP 4.27, HBA 6, HBD 2, PSA 119.36, QED 0.19
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: XYSBQYUENLDGMI-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.47, ALogP 4.27, HBA 6, HBD 2, PSA 119.36, QED 0.19
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC(=O)CCCCCCC
InChIKey: CUXSKJSPPDINEH-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 440.54, ALogP 4.39, HBA 6, HBD 2, PSA 102.29, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)[C@@H](COP(O)(O)=S)NC(=O)CCCCCCC
InChIKey: VNBIUEOBRLCNQI-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 438.57, ALogP 3.53, HBA 4, HBD 4, PSA 107.89, QED 0.19
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: KRPGZUBOFAMQPA-DQSJHHFOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.58, ALogP 5.45, HBA 4, HBD 2, PSA 52.93, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: LEQZOSBLEOIRSQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 67.43, QED 0.72