lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1cc(C(=O)NCC2CC2)c(=O)cc1C(C)(C)C
InChIKey: PTMKJKXYUSGBPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.46, ALogP 3.48, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)cc1C(C)(C)C
InChIKey: WERDYYMJAKNKQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 398.59, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C
InChIKey: NGZROCSLOHPOTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.65, ALogP 5.67, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C
InChIKey: OWATUWQTDPKPDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 412.62, ALogP 5.28, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): CNC(=O)c1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)OC)[C@@H](O)[C@@]21O
InChIKey: QGBWLAVVBBEGCQ-VBIJGHLJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 519.55, ALogP 2.49, HBA 8, HBD 3, PSA 123.55, QED 0.42
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C(=O)N(C)C)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: GFOFSZZGBBJUPO-XCRMWBDFSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.58, ALogP 2.83, HBA 8, HBD 2, PSA 114.76, QED 0.47
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C(C)=O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: JMTJQGAMQVTDMS-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.54, ALogP 3.33, HBA 8, HBD 2, PSA 111.52, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C#N)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: WRACOSLBAUYQOQ-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.51, ALogP 3, HBA 8, HBD 2, PSA 118.24, QED 0.53
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(Cl)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: FAWAZAWGOJUXDV-PXIJUOARSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.94, ALogP 3.78, HBA 7, HBD 2, PSA 94.45, QED 0.52
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIKey: QJLHXGXDXMLJLM-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.53, ALogP 3.44, HBA 7, HBD 2, PSA 94.45, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIKey: MZIWUVAPRYAGMM-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.51, ALogP 3, HBA 8, HBD 2, PSA 118.24, QED 0.53
Compound (SMILES): COc1ccc([C@@]23Oc4cc(O[C@@H]5O[C@@H]([C@@H](O)CO)CO[C@H]5OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: WACSSQGELZNGOK-STYOYIMCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 667.71, ALogP 1.49, HBA 12, HBD 4, PSA 165.84, QED 0.25
Compound (SMILES): COc1ccc([C@@]23Oc4cc(O[C@H]5COC[C@H](CO)O5)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: YZZOWMCNPSTCOM-CVGIZIDSSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 607.66, ALogP 2.15, HBA 10, HBD 3, PSA 136.38, QED 0.35
Compound (SMILES): COc1ccc([C@@]23Oc4cc(C#N)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: PYRHQQZNFDRIGQ-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 500.55, ALogP 2.91, HBA 7, HBD 2, PSA 112.25, QED 0.55
Compound (SMILES): COc1ccc([C@@]23Oc4cc(Cl)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: QGAOOBALZRBQLX-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 509.99, ALogP 3.7, HBA 6, HBD 2, PSA 88.46, QED 0.55
Compound (SMILES): CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1
InChIKey: MOXXQFNQDDSJHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.4, ALogP 3.15, HBA 8, HBD 4, PSA 126.5, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ccc4cn[nH]c4c3)n2)cc1OC
InChIKey: NKTQPBWZINMNES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 386.42, ALogP 4.03, HBA 7, HBD 2, PSA 89.36, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1
InChIKey: RSUKUXYTJJCQKG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein was exchanged into 100 mM Na/K phosphate (pH 7.4) via PD-10 columns (GE Healthcare Lifesciences; Piscataway, N.J.). A total of 18 aliquots (2.2 uL each) of the protein solution (125 uM) were injected into 200 μL of the inhibitor solution (10 uM) at 25° C. The ITC cell mixture was constantly stirred at 1000 rpm and recorded for 120 seconds between injections. Heat generation due to dilution (blank) was determined in a separate experiment by diluting protein into buffer. The corrected heat values were fitted using a nonlinear least square curve-fitting algorithm (Microcal Origin 7.0) to obtain the stoichiometry (n), binding constant (Ka, Kd).
Measurement: Kd = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.42, ALogP 5.33, HBA 5, HBD 3, PSA 87.14, QED 0.42
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: DKDRRZIRAAABEN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 452.95, ALogP 3.68, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: IUTUNANTVVQXCT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 410.91, ALogP 3.91, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1
InChIKey: UIAQHDUGAOFVJM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by 33P minase hotspot assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 350.33, ALogP 3.36, HBA 6, HBD 4, PSA 124.44, QED 0.53
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
InChIKey: BUKMSYYNNHEANR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 306.33, ALogP 3.66, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1C(=O)O
InChIKey: RZKXJGQEKOAZKA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Inhibition Assay: The phosphorylation of L-Hse was monitored by coupling the formation of ADP with pyruvate kinase and lactate dehydrogenase (PK/LDH). The resulting oxidation of NADH was monitored at 340 nm by using a SpectraMax plate reader in a 96-well format.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 364.36, ALogP 3.67, HBA 6, HBD 4, PSA 124.44, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: BAZFHAGOCKJYHX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 340.77, ALogP 4.32, HBA 5, HBD 3, PSA 87.14, QED 0.64
Compound (SMILES): CC(=O)N1CCC(c2cc(C)c(C(=O)NC(=N)N)cc2S(C)(=O)=O)CC1
InChIKey: BHNSDIWJQXPHSQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.47, ALogP 0.75, HBA 5, HBD 3, PSA 133.42, QED 0.53
Compound (SMILES): CCCC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: NKKVGMALGGLPHE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.4, ALogP 2.83, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: GCFQTXXNPYVOLQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 398.43, ALogP 3.08, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): CC(C)C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: PIFFTSRNYNUHHY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.4, ALogP 2.69, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)C3CC3)CC2)c(C(F)(F)F)c1
InChIKey: AZBYJNPBRNIJSK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 382.39, ALogP 2.44, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): COCC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: BKTAXDHHVZLQOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.37, ALogP 1.68, HBA 4, HBD 3, PSA 108.51, QED 0.54
Compound (SMILES): CCC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: VQGJOZLBMBECDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 370.38, ALogP 2.44, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK 293 cells by PatchXpress assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(=O)N1CCC(c2cc(C)c(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: TVEWYIHFSHLKRL-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 370.38, ALogP 2.36, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): COc1cc(C2CCN(C(C)=O)CC2)c(C(F)(F)F)cc1C(=O)NC(=N)N
InChIKey: YJSNLCXICDTNMR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.37, ALogP 2.06, HBA 4, HBD 3, PSA 108.51, QED 0.55
Compound (SMILES): CCC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2S(C)(=O)=O)CC1
InChIKey: WGLLOZFTMLKSGQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.47, ALogP 0.83, HBA 5, HBD 3, PSA 133.42, QED 0.53
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2S(C)(=O)=O)CC1
InChIKey: NIPIPCPRDLMPNU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.44, ALogP 0.44, HBA 5, HBD 3, PSA 133.42, QED 0.53
Compound (SMILES): CCC(=O)N1CCC(c2cc(C)c(C(=O)NC(=N)N)cc2S(C)(=O)=O)CC1
InChIKey: FUXADAMOXLPXMT-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.5, ALogP 1.14, HBA 5, HBD 3, PSA 133.42, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c(C(F)(F)F)c1
InChIKey: QUNSHWVUJWWFTL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.5, ALogP 2, HBA 5, HBD 4, PSA 159.44, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)nn1C
InChIKey: QONRMJHUJZVDMG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.44, ALogP 2.39, HBA 5, HBD 3, PSA 117.1, QED 0.51
Compound (SMILES): Cn1ccnc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: ZXZKBUDCPJISJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 422.41, ALogP 2.08, HBA 5, HBD 3, PSA 117.1, QED 0.52
Compound (SMILES): Cn1cncc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: UEDSNYYBBFEFCG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.41, ALogP 2.08, HBA 5, HBD 3, PSA 117.1, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: JGDGPFSKVYIKBP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 448.45, ALogP 3.36, HBA 4, HBD 3, PSA 108.51, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: YSISALONALMZKW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 475.47, ALogP 2.71, HBA 4, HBD 4, PSA 128.38, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: ADLMRNIWWIXEDK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.5, ALogP 3.05, HBA 4, HBD 3, PSA 119.59, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: HYYHVBJKRYOIQX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.53, ALogP 2.26, HBA 5, HBD 4, PSA 145.45, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: SZRLIPRMVVAPHY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 525.55, ALogP 2.6, HBA 5, HBD 3, PSA 136.66, QED 0.41
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)C3CCCC3)CC2)c(C(F)(F)F)c1
InChIKey: LSBZQRZTJHYVOB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 410.44, ALogP 3.22, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): CC(C)CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: MJBPCBPWTRZBTO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 398.43, ALogP 3.08, HBA 3, HBD 3, PSA 99.28, QED 0.54
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3cccc(-c4cnco4)c3)CC2)c(C(F)(F)F)c1
InChIKey: XRULFOFIOBXDAX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.47, ALogP 4, HBA 5, HBD 3, PSA 125.31, QED 0.38
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c(C(F)(F)F)c1
InChIKey: HNLFHGQATJIWEA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 484.48, ALogP 3.53, HBA 5, HBD 3, PSA 117.1, QED 0.39
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)c(C(F)(F)F)c1
InChIKey: VJPXKQFVZCUMDB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.42, ALogP 3.05, HBA 4, HBD 4, PSA 119.51, QED 0.44
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: IHADGKOGTFHZIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.43, ALogP 3.22, HBA 4, HBD 3, PSA 123.07, QED 0.5
Compound (SMILES): N#Cc1cccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)c1
InChIKey: WYKRFGYHTDMMFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 443.43, ALogP 3.22, HBA 4, HBD 3, PSA 123.07, QED 0.5
Compound (SMILES): N#Cc1ccccc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: REUPOOSGSYNYCY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.43, ALogP 3.22, HBA 4, HBD 3, PSA 123.07, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: TZUIJGLTRUKCJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.51, ALogP 2.75, HBA 5, HBD 3, PSA 133.42, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)c1
InChIKey: QGOFFPIIAILOFO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.51, ALogP 2.75, HBA 5, HBD 3, PSA 133.42, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: TXBXIEFGFYGJHN-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 496.51, ALogP 2.75, HBA 5, HBD 3, PSA 133.42, QED 0.44
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccncc3)CC2)c(C(F)(F)F)c1
InChIKey: JIIGIBJNCCBNQD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.41, ALogP 2.74, HBA 4, HBD 3, PSA 112.17, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3cccnc3)CC2)c(C(F)(F)F)c1
InChIKey: GQLSQBMTTDVNKW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.41, ALogP 2.74, HBA 4, HBD 3, PSA 112.17, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)c1
InChIKey: DFXNQXMRQVGHED-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 419.41, ALogP 2.74, HBA 4, HBD 3, PSA 112.17, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(C(N)=O)cc3)CC2)c(C(F)(F)F)c1
InChIKey: IZNOPBBLCFPKHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.44, ALogP 2.45, HBA 4, HBD 4, PSA 142.37, QED 0.41
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(O)nc3)CC2)c(C(F)(F)F)c1
InChIKey: RUPPNUAUXUYUMN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.41, ALogP 2.45, HBA 5, HBD 4, PSA 132.4, QED 0.43
Compound (SMILES): N=C(N)NC(=O)c1ccc(N2CCC(NC(=O)c3ccc[nH]3)CC2)c(C(F)(F)F)c1
InChIKey: RGQILMPUTAKOOX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 422.41, ALogP 2.06, HBA 4, HBD 5, PSA 127.1, QED 0.38
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc[nH]3)CC2)c(C(F)(F)F)c1
InChIKey: FUTFUSWUVZBMAS-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.4, ALogP 2.68, HBA 3, HBD 4, PSA 115.07, QED 0.46
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1
InChIKey: QSBOEASQKPQRPF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.42, ALogP 3.35, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(F)cc3)CC2)c(C(F)(F)F)c1
InChIKey: VKFYSQSTERJHNR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.41, ALogP 3.49, HBA 3, HBD 3, PSA 99.28, QED 0.39
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C(F)(F)F)c1
InChIKey: LADSAFWLFOMHNF-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 486.42, ALogP 4.37, HBA 3, HBD 3, PSA 99.28, QED 0.34
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C(F)(F)F)c1
InChIKey: TVDYIUIGGPMCOB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 452.86, ALogP 4, HBA 3, HBD 3, PSA 99.28, QED 0.48
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)c(C(F)(F)F)c1
InChIKey: OIIDAVBPZCMTMO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 452.86, ALogP 4, HBA 3, HBD 3, PSA 99.28, QED 0.48
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3Cl)CC2)c(C(F)(F)F)c1
InChIKey: YRGFZZKTZPMMIA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 452.86, ALogP 4, HBA 3, HBD 3, PSA 99.28, QED 0.48
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(C(F)(F)F)c1
InChIKey: WJTDWKCHVMWMER-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 4705 nM (pChEMBL 5.329999923706055)
Descriptors: MW 494.52, ALogP 5.02, HBA 3, HBD 3, PSA 99.28, QED 0.35
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-c4cnco4)cc3)CC2)c(C(F)(F)F)c1
InChIKey: AAUUVWFQQFOZHJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 485.47, ALogP 4, HBA 5, HBD 3, PSA 125.31, QED 0.38
Compound (SMILES): N=C(N)NC(=O)c1ccc(N2CCC(NC(=O)c3ccc[nH]3)C2)c(C(F)(F)F)c1
InChIKey: TVJJGKPQMUFNJJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.38, ALogP 1.67, HBA 4, HBD 5, PSA 127.1, QED 0.39
Compound (SMILES): N=C(N)NC(=O)c1ccc(N2CCCC(NC(=O)c3ccc[nH]3)C2)c(C(F)(F)F)c1
InChIKey: CETAOJVLFMUWJB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 422.41, ALogP 2.06, HBA 4, HBD 5, PSA 127.1, QED 0.38
Compound (SMILES): COc1ccc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: BHDFWIHNHCVURQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by colorimetric assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: LVMIODWPQAUUEW-VOFKERKXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His-ghrelin from human ghrelin receptor expressed in COS7 cells incubated for 75 mins by scintillation counting based assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 928.19, ALogP 4.32, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZGQLUMIYWSQHNV-VOFKERKXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His-ghrelin from human ghrelin receptor expressed in COS7 cells incubated for 75 mins by scintillation counting based assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 956.2, ALogP 3.88, HBA 9, HBD 9, PSA 273.49, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: RQNWPOVNGKUOAI-GNIYVIBXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His-ghrelin from human ghrelin receptor expressed in COS7 cells incubated for 75 mins by scintillation counting based assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 928.19, ALogP 4.24, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZFYMCRVLLKOPKA-XDOKRNFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His-ghrelin from human ghrelin receptor expressed in COS7 cells incubated for 75 mins by scintillation counting based assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 908.18, ALogP 3.87, HBA 9, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: SWZYIRPDDPOASE-BKJZJYPPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His-ghrelin from human ghrelin receptor expressed in COS7 cells incubated for 75 mins by scintillation counting based assay
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 913.18, ALogP 4.48, HBA 8, HBD 8, PSA 240.63, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: AHWBBFQVXUUXQV-KBWIMFBDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His-ghrelin from human ghrelin receptor expressed in COS7 cells incubated for 75 mins by scintillation counting based assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 905.16, ALogP 3.15, HBA 9, HBD 9, PSA 261.35, QED 0.04
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(C#N)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
InChIKey: CKHVREJQHBANOJ-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 500.55, ALogP 2.91, HBA 7, HBD 2, PSA 112.25, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4CNC[C@@H](CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XTICBJOICYVFPG-ZYULIPTCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 593.63, ALogP 1.81, HBA 11, HBD 4, PSA 145.17, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4CN(C)C[C@@H](CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: CQOOLIUECQEFKP-CVGIZIDSSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 607.66, ALogP 2.15, HBA 11, HBD 3, PSA 136.38, QED 0.33
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cccc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: OEFBLIYTUODOPK-PXIJUOARSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.5, ALogP 3.13, HBA 7, HBD 2, PSA 94.45, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: CZUPKYVTIMIXKO-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.53, ALogP 3.44, HBA 7, HBD 2, PSA 94.45, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(N)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: LDWPQOSSUCBSKV-PXIJUOARSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.51, ALogP 2.71, HBA 8, HBD 3, PSA 120.47, QED 0.38
Compound (SMILES): CNc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)OC)[C@@H](O)[C@@]21O
InChIKey: YXQHJBAHHCCSAR-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.54, ALogP 3.17, HBA 8, HBD 3, PSA 106.48, QED 0.45
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(N(C)C)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: WCPIWTNROBMQAL-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 505.57, ALogP 3.19, HBA 8, HBD 2, PSA 97.69, QED 0.49
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(NS(C)(=O)=O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: VOEPQQVBOOUHLA-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 555.61, ALogP 2.5, HBA 9, HBD 3, PSA 140.62, QED 0.38
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C(=O)O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: JMJMNCVXVBQMLE-BIKHGDPZSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.51, ALogP 2.83, HBA 8, HBD 3, PSA 131.75, QED 0.43
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)OC)[C@@H](O)[C@@]21O
InChIKey: PFGXGRUGXUDDMN-VBIJGHLJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 520.53, ALogP 2.91, HBA 9, HBD 2, PSA 120.75, QED 0.47
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C(N)=O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: NDSAJVZNWSEAEP-BIKHGDPZSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 505.52, ALogP 2.23, HBA 8, HBD 3, PSA 137.54, QED 0.43
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H](CCO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: FHFGXZOISSRNIH-VVGMJCCQSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 638.67, ALogP 2.6, HBA 12, HBD 3, PSA 151.6, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4O[C@@H](CCO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: FHFGXZOISSRNIH-VOUWLVCMSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 638.67, ALogP 2.6, HBA 12, HBD 3, PSA 151.6, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H](CCO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: FHFGXZOISSRNIH-SEQXORCOSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 638.67, ALogP 2.6, HBA 12, HBD 3, PSA 151.6, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4O[C@@H](CCO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: FHFGXZOISSRNIH-UJJRIMBNSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 638.67, ALogP 2.6, HBA 12, HBD 3, PSA 151.6, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H](CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XCYFZWJSUGHZTC-RSVVDNQOSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 624.64, ALogP 2.21, HBA 12, HBD 3, PSA 151.6, QED 0.3
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4O[C@@H](CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XCYFZWJSUGHZTC-MQQGTTPASA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 624.64, ALogP 2.21, HBA 12, HBD 3, PSA 151.6, QED 0.3