lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@@]2([C@@H]1O)[C@]1(O)[C@@]3(O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)C)[C@@]14C
InChIKey: BPFNBBLVUYSFRK-OHEPIYSBSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.54, ALogP -0.27, HBA 9, HBD 7, PSA 172.7, QED 0.22
Compound (SMILES): CC(CO)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChIKey: KIFLYJJBQSTPLB-CGKQUCRISA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.55, ALogP -1.22, HBA 10, HBD 8, PSA 192.93, QED 0.23
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChIKey: JJSYXNQGLHBRRK-GVEACJFGSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5(C(=O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChIKey: LMLOQSQZHLCDQN-NUWQWRKSSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.54, ALogP 0.02, HBA 9, HBD 6, PSA 169.54, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@]12[C@]1(O)[C@@]3(O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)C)[C@@]14C
InChIKey: SIFPVNXOZYSVDL-YKLOVOIQSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 535.59, ALogP 0.38, HBA 10, HBD 6, PSA 178.77, QED 0.3
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)C6(CC[C@]35O)CO6)[C@@]2(O)[C@]14C
InChIKey: BLFWHBSHUQXUKD-HKIOEROGSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 507.54, ALogP -1.05, HBA 10, HBD 7, PSA 185.23, QED 0.2
Compound (SMILES): CO[C@@]12C[C@@]3(C)[C@@]4(O)CC[C@H](C)[C@@H](O)[C@]4(O1)[C@]1(O)[C@@]3(O)[C@H](OC(=O)c3cccn3C)[C@](O)(C(C)C)[C@]21C
InChIKey: RDLYILQWTZZESH-FTCDRTELSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 521.61, ALogP 0.48, HBA 10, HBD 5, PSA 150.84, QED 0.36
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](OC(=O)c2cccn2Cc2ccccc2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChIKey: PNCIZCMFUPZHTM-FPQFSDPFSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 583.68, ALogP 1.33, HBA 10, HBD 6, PSA 161.84, QED 0.29
Compound (SMILES): CCCCn1cccc1C(=O)O[C@H]1[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]4(C)[C@@]1(O)C(C)C
InChIKey: PHNJCRODANVSRH-AIVVSLIQSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 549.66, ALogP 1.09, HBA 10, HBD 6, PSA 161.84, QED 0.29
Compound (SMILES): CO[C@@]12C[C@@]3(C)[C@@]4(OC)CC[C@H](C)[C@@H](O)[C@]4(O1)[C@]1(O)[C@@]3(O)[C@H](OC(=O)c3cccn3C)[C@](O)(C(C)C)[C@]21C
InChIKey: QGEVIXWMOQEXMH-UCCMUETFSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 535.63, ALogP 1.13, HBA 10, HBD 4, PSA 139.84, QED 0.41
Compound (SMILES): CO[C@@]12C[C@@]3(C)[C@@]4(O)CC[C@H](C)[C@@H](O)[C@]4(O1)[C@]1(O)[C@@]3(OC)[C@H](OC(=O)c3cccn3C)[C@](O)(C(C)C)[C@]21C
InChIKey: FRLUGWKVSMWDSX-XNHXMLPGSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 535.63, ALogP 1.13, HBA 10, HBD 4, PSA 139.84, QED 0.41
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@](O)(CO)CC[C@]35O)[C@@]2(O)[C@]14C
InChIKey: DHVVNSKDLZXOQU-WKOGGBBSSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 525.55, ALogP -2.1, HBA 11, HBD 9, PSA 213.16, QED 0.19
Compound (SMILES): CC1=CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@@]2(C1=O)[C@]1(O)[C@@]3(O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)C)[C@@]14C
InChIKey: FJBQJGVCHRSEIM-IWTUSGJKSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 489.52, ALogP -0.06, HBA 9, HBD 6, PSA 169.54, QED 0.32
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](OC(=O)c2[nH]c(Br)c(Br)c2Br)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChIKey: BQSPTYKMBASMDW-LYRWLFFSSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 730.24, ALogP 2.1, HBA 9, HBD 7, PSA 172.7, QED 0.23
Compound (SMILES): CO[C@@H]1[C@@H](C)CC[C@]2(O)[C@]3(C)C[C@]4(OC)O[C@]12[C@]1(O)[C@@]3(OC)[C@H](OC(=O)c2cccn2C)[C@](O)(C(C)C)[C@]41C
InChIKey: BXLDWDWPUYJUFH-MHBQMSDQSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.66, ALogP 1.79, HBA 10, HBD 3, PSA 128.84, QED 0.46
Compound (SMILES): CCCCCCCc1cc2ccccc2[n+]([O-])c1O
InChIKey: OVDWDMDQISRXPY-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.35, ALogP 3.69, HBA 2, HBD 1, PSA 47.17, QED 0.49
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1ccccc1
InChIKey: AAJQYMJRUXQQCP-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 289.46, ALogP 5.22, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1ccc(OC)c(OC)c1
InChIKey: LMBRICIUSBTZFS-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.52, ALogP 5.24, HBA 3, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1cccc(OC)c1OC
InChIKey: OYOSTCNLFSBDKI-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 349.52, ALogP 5.24, HBA 3, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1ccc(OC)cc1OC
InChIKey: TZQVNOUPMYEVIS-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 349.52, ALogP 5.24, HBA 3, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1cc(OC)ccc1OC
InChIKey: IGCIGIHMSJBFQN-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.52, ALogP 5.24, HBA 3, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1cc(OC)cc(OC)c1
InChIKey: KMAKKMWEWQIUPG-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.52, ALogP 5.24, HBA 3, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1ccccc1OC
InChIKey: UMEMSQITRYEXGJ-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.49, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: MKCCGMTUALEPFV-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.49, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1ccc(OC)cc1
InChIKey: WDHAJWLGETWVKJ-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 319.49, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1cc(C)ccc1C
InChIKey: VIAXWTPIIQIPKW-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.52, ALogP 5.84, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1ccc(C)c(C)c1
InChIKey: ZVPBVGLFEPZQCG-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.52, ALogP 5.84, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CCCCCCCCCCOc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIKey: FHOGRRGGEXJCFO-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 427.59, ALogP 6.15, HBA 4, HBD 1, PSA 56.79, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OCc3ccccc3)cc2)cc1OC
InChIKey: KOPUJJNVTPJOKP-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 377.44, ALogP 4.21, HBA 4, HBD 1, PSA 56.79, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2cccc3ccccc23)cc1OC
InChIKey: NNJXXFOTBRHUIG-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.38, ALogP 3.79, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3ccccc3c2)cc1OC
InChIKey: UBQYRPXGIQUWQD-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 321.38, ALogP 3.79, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Oc3ccccc3C)cc2)cc1OC
InChIKey: ZDSGVOWCYJMLRQ-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 377.44, ALogP 4.73, HBA 4, HBD 1, PSA 56.79, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Oc3ccc(C)cc3)cc2)cc1OC
InChIKey: PLFSCWRAOACYRM-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.44, ALogP 4.73, HBA 4, HBD 1, PSA 56.79, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1OC
InChIKey: KGLXEKGIOSGJBJ-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): CCCCc1ccc(Oc2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)cc1
InChIKey: OAWIZNQNRWKHGF-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 419.52, ALogP 5.77, HBA 4, HBD 1, PSA 56.79, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc2)cc1OC
InChIKey: QTHRCTRITMFYJN-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 453.54, ALogP 6.02, HBA 4, HBD 1, PSA 56.79, QED 0.34
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)cc1
InChIKey: JMOLVPHADDOKKA-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 433.55, ALogP 6.11, HBA 4, HBD 1, PSA 56.79, QED 0.44
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)c1
InChIKey: UCZHSBFNNOJRRT-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): CCCCCCCCCCCC(=O)N(C)Cc1ccc(OC)c(OC)c1
InChIKey: OMSQGPXFLDSFES-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 363.54, ALogP 5.58, HBA 3, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C2=C(C(=O)O)C(c3ccc(OC)cc3)NC(=O)N2)cc1
InChIKey: DBEKTLKGMNFWQP-LFYBBSHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX-2 assessed as decrease in PGF2a production from PGH2 upon reduction with stannous chloride using arachidonic acid as substrate pre-incubated with enzyme for 5 min prior to substrate addition by enzyme immunoassay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.4, ALogP 3.11, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C2=C(C(=O)O)C(c3ccc(OC)cc3)NC(=S)N2)cc1
InChIKey: UQSXRGKTUXAZOC-LFYBBSHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX-2 assessed as decrease in PGF2a production from PGH2 upon reduction with stannous chloride using arachidonic acid as substrate pre-incubated with enzyme for 5 min prior to substrate addition by enzyme immunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 396.47, ALogP 3.27, HBA 4, HBD 3, PSA 79.82, QED 0.65
Compound (SMILES): Brc1ccc(COc2ccc(Br)cc2N2CCOCC2)cc1
InChIKey: ZFALCRJAZYUXSA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.14, ALogP 4.63, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): CC1CCN(CC2(O)CCN(Cc3cc(Br)ccc3OCc3ccc(Cl)cc3)CC2)CC1
InChIKey: NSMOPVPYVGXDIL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 521.93, ALogP 5.74, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1cccc(Cl)c1
InChIKey: QSYFAWJUGSHLIQ-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 839.46 nM (pChEMBL 6.079999923706055)
Descriptors: MW 381.66, ALogP 3.5, HBA 3, HBD 3, PSA 83.49, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)NCC2(O)CCC(Cc3cc(Br)ccc3OCc3ccc(Cl)cc3)CC2)cc1
InChIKey: IMNQTGUYCBRAOJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 571.94, ALogP 7.28, HBA 3, HBD 3, PSA 70.59, QED 0.27
Compound (SMILES): O=C(NCC1(O)CCC(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: HHSXPPPMJBSTHQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 449.78 nM (pChEMBL 6.349999904632568)
Descriptors: MW 661.25, ALogP 8.93, HBA 3, HBD 3, PSA 70.59, QED 0.23
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(Br)ccc1OCc1ccc(C#N)cc1
InChIKey: OFPLYYXRAJKUOT-SSDVNMTOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 386.25, ALogP 3.11, HBA 4, HBD 3, PSA 107.28, QED 0.42
Compound (SMILES): CC/C(=N\NC(=N)N)c1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: SJSAEHKFBHTVJM-PXLXIMEGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.72, ALogP 4.28, HBA 3, HBD 3, PSA 83.49, QED 0.38
Compound (SMILES): CN(C)c1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: NMQDNFPMGPCYCW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.65, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(NCC1(O)CCC(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1)Nc1c(F)cccc1F
InChIKey: BXIFQSDSTAWQTI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 593.9, ALogP 7.25, HBA 3, HBD 3, PSA 70.59, QED 0.26
Compound (SMILES): O=C(NCC1(O)CCC(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1)Nc1c(Cl)cccc1Cl
InChIKey: FVLXMHFTMPWLLK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 57.02 nM (pChEMBL 7.239999771118164)
Descriptors: MW 626.81, ALogP 8.27, HBA 3, HBD 3, PSA 70.59, QED 0.24
Compound (SMILES): Cc1cc(Br)cc(C)c1NC(=O)NCC1(O)CCC(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: BRYGNSSXCFGQGB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 664.87, ALogP 8.35, HBA 3, HBD 3, PSA 70.59, QED 0.23
Compound (SMILES): Cc1cc(C)c(NC(=O)NCC2(O)CCC(Cc3cc(Br)ccc3OCc3ccc(Cl)cc3)CC2)c(C)c1
InChIKey: PLDIBZUVBQUQEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 600, ALogP 7.89, HBA 3, HBD 3, PSA 70.59, QED 0.25
Compound (SMILES): Cc1cccc(C)c1NC(=O)NCC1(O)CCC(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: WDIDDWLSMUEMMA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 46.99 nM (pChEMBL 7.329999923706055)
Descriptors: MW 585.97, ALogP 7.58, HBA 3, HBD 3, PSA 70.59, QED 0.26
Compound (SMILES): CCc1cccc(CC)c1NC(=O)NCC1(O)CCC(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: NFIOLOZTOSDDCQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 614.02, ALogP 8.09, HBA 3, HBD 3, PSA 70.59, QED 0.22
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(O)CCC(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: CNNKXBDQKDMGCH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 34.99 nM (pChEMBL 7.460000038146973)
Descriptors: MW 642.08, ALogP 9.21, HBA 3, HBD 3, PSA 70.59, QED 0.21
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(F)c(F)c1
InChIKey: POEVJUPNJDEQBE-QPSGOUHRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 3698.28 nM (pChEMBL 5.429999828338623)
Descriptors: MW 383.2, ALogP 3.12, HBA 3, HBD 3, PSA 83.49, QED 0.42
Compound (SMILES): CCN(CC)c1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: NZZQQPKJDJEHGW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.7, ALogP 5.53, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): COC1=C(OC)C(=O)C(CN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O
InChIKey: ZFOIEBGTJPYBHD-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.56, ALogP 4.82, HBA 6, HBD 0, PSA 82.14, QED 0.53
Compound (SMILES): CCN(CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIKey: RPZDWFVWCRKWPX-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 491.58, ALogP 5.21, HBA 6, HBD 0, PSA 82.14, QED 0.47
Compound (SMILES): COC1=C(OC)C(=O)C(CNC(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O
InChIKey: AGARXQQSWHASHI-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 463.53, ALogP 4.48, HBA 6, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): COC1=C(OC)C(=O)C(CC(=O)N(C)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O
InChIKey: JOTGQESSATXBCF-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 477.56, ALogP 5.1, HBA 6, HBD 0, PSA 82.14, QED 0.52
Compound (SMILES): CCCCc1ccc(Oc2ccc(C(=O)N(C)CC3=C(C)C(=O)C(OC)=C(OC)C3=O)cc2)cc1
InChIKey: LCWHXSKIEDVNCM-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 477.56, ALogP 4.87, HBA 6, HBD 0, PSA 82.14, QED 0.45
Compound (SMILES): COC1=C(OC)C(=O)C(CCN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O
InChIKey: XIHXDZDCIKVGLX-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 491.58, ALogP 5.21, HBA 6, HBD 0, PSA 82.14, QED 0.47
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O
InChIKey: AHZRATHNZGOJJY-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 547.69, ALogP 6.77, HBA 6, HBD 0, PSA 82.14, QED 0.22
Compound (SMILES): CCCCCCCCCCC(=O)N(C)CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIKey: RUTYTTWZQQJIMD-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 393.52, ALogP 3.95, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: QFRQTCDVQNVWDI-SUNZBBGGSA-N
Target: Voltage-dependent calcium channel alpha-1 subunit (SINGLE PROTEIN), Blattella germanica
UniProt: O18323
Assay: Inhibition of voltage-gated calcium channel Cav-mediated fast-transient current in Periplaneta americana (American cockroach) DUM neurons assessed as measured at holding potential -80 mV depolarized to +40 mV after 10 min by whole cell patch clamp assay in presence of CdCl2
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 3629.3
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: BMZVQAWCJXIJDE-WMYNLDKDSA-N
Target: Voltage-dependent calcium channel alpha-1 subunit (SINGLE PROTEIN), Blattella germanica
UniProt: O18323
Assay: Inhibition of voltage-gated calcium channel Cav-mediated fast-transient current in Periplaneta americana (American cockroach) DUM neurons assessed as measured at holding potential -80 mV depolarized to +40 mV after 10 min by whole cell patch clamp assay in presence of CdCl2
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 3679.32
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: SFFKKWQHDLGIQB-HQYFERETSA-N
Target: Voltage-dependent calcium channel alpha-1 subunit (SINGLE PROTEIN), Blattella germanica
UniProt: O18323
Assay: Inhibition of voltage-gated calcium channel Cav-mediated fast-transient current in Periplaneta americana (American cockroach) DUM neurons assessed as measured at holding potential -80 mV depolarized to +40 mV after 10 min by whole cell patch clamp assay in presence of CdCl2
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 3630.36
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccccc2)c(Cl)c1
InChIKey: CSENVQMNWOFZIZ-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase using (13S)-HPOT substrate by spectrophotometry
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 347.25, ALogP 5.15, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): CC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1
InChIKey: SXOHFGFVGMSJLL-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 353.34, ALogP 4.4, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)OC(CCl)COc1cccc(C(F)(F)F)c1
InChIKey: YGXHREHUIBMHNW-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.79, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCC(CSc1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: QVFURRGCPYQAHP-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.88, ALogP 5.14, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCC(CN(C(C)=O)c1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: LBGQLNJXOGXXON-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.87, ALogP 4.4, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCC(CN(C(=O)c1ccccc1)c1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: JCCZNTVBVJVUAP-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.94, ALogP 5.69, HBA 3, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)N(CC)Cc1ccccc1
InChIKey: DAAPAOPGQXIBAG-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 361.87, ALogP 5.16, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)N(Cc1ccccc1)C(C)=O
InChIKey: IWMMGPLUXWSOEA-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 375.85, ALogP 4.68, HBA 4, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)N(C=O)Cc1ccccc1
InChIKey: MKXVWSRVZYPTMV-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.83, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.66
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)NC(C)c1ccccc1
InChIKey: RVJWPYWAHBKUIO-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 347.84, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)N[C@H](C)c1ccccc1
InChIKey: RVJWPYWAHBKUIO-XPCCGILXSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.84, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)N[C@@H](C)c1ccccc1
InChIKey: RVJWPYWAHBKUIO-MBIQTGHCSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.84, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)c1ccccc1
InChIKey: IHDDSNYAHZFQDX-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.77, ALogP 4.35, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CCC(COc1cccc(OC)c1)OC(=O)NCc1ccccc1
InChIKey: OZDJSECZACNOAD-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.4, ALogP 3.78, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): CCOC(=O)c1cccc(OCC(CC)OC(=O)NCc2ccccc2)c1
InChIKey: QMRJXGISAOOXKD-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.43, ALogP 3.95, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CCC(COc1cccc(C(=O)O)c1)OC(=O)NCc1ccccc1
InChIKey: FEGVYAXSFBLUEN-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 3.47, HBA 4, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): CCC(COc1cccc(NC(C)=O)c1)OC(=O)NCc1ccccc1
InChIKey: OUYYHTOZALMIDZ-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.42, ALogP 3.73, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): CCC(COc1cccc(Cl)c1Cl)OC(=O)NCc1ccccc1
InChIKey: HCNBGKKLHHLELB-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): C=C1C(=O)C(C)=C(C)C1(C)C
InChIKey: HPRXOWFUCCMLJF-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D in human liver using Lys-Lys-Pro-Ala-Glu-Phe-Phe-Ala-Leu-Lys as substrate by spectrofluorometric analysis
Measurement: Ki = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 150.22, ALogP 2.49, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): CCC(COc1ccc(Cl)cc1Cl)OC(=O)NCc1ccccc1
InChIKey: RYMZRMGJRSZKBG-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCC(COc1cc(Cl)ccc1Cl)OC(=O)NCc1ccccc1
InChIKey: JHJVWDQYBAPXAQ-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCC(COc1c(Cl)cccc1Cl)OC(=O)NCc1ccccc1
InChIKey: KWCHXBDWKVQNSZ-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCC(COc1ccc(Cl)c(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: MIGIJAJHKGNUPX-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCC(COc1cc(Cl)cc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: KBBQWDMNUIBGNP-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1
InChIKey: OQZCSNDVOWYALR-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.12, ALogP 3.51, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): C=C(Cl)COc1cc(C)nc(NC(C)C)n1
InChIKey: CDWRPXBFTYCDLV-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.72, ALogP 2.74, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)Nc1ccccc1
InChIKey: OSAKQNBACLVIGL-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.34, ALogP 5.11, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCc1ccccc1
InChIKey: GYNIKSWZQMGVEP-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.39, ALogP 4.83, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCCc1ccccc1
InChIKey: CCNDEPSAKXOPFY-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.42, ALogP 5.22, HBA 3, HBD 1, PSA 47.56, QED 0.59
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1Cl
InChIKey: QVJRKJOZMGZLOX-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 401.81, ALogP 5.44, HBA 3, HBD 1, PSA 47.56, QED 0.67