lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(C)(C)O)cc1
InChIKey: DTNWRNSQLZVGLW-HXCXSPQYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.56, ALogP 5.23, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FPSJEYDKDNQYJW-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.52, ALogP 4.42, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: HIRRPDKPLQSEIP-LZJVKYBRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 396.58, ALogP 5.02, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: GCJRVVAIMHFOAR-PAGQWHICSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.61, ALogP 4.79, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: OEZAIJNKVSSLFH-QZHFEQFPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 373.52, ALogP 4.13, HBA 4, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FYQZVYARTJVLPK-FIKGOQFSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.49, ALogP 4.03, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(C)ccc3n1CCO2
InChIKey: KUARRXMVARNOMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 264.33, ALogP 3.71, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TYIUULJYLSZQJM-VPNNIMDCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 687.02, ALogP 5.58, HBA 8, HBD 2, PSA 83.86, QED 0.34
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ITAXZEXGQGVKHD-GYTYNMETSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 701.05, ALogP 6.11, HBA 8, HBD 2, PSA 83.86, QED 0.31
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: QOZFSPYDMIHYGH-HNLCVBAMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 713.06, ALogP 6.26, HBA 8, HBD 2, PSA 83.86, QED 0.31
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZAKFKUPJKWHOLD-VJVWWPDYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 715.03, ALogP 5.1, HBA 9, HBD 2, PSA 93.09, QED 0.36
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ALWXLBHHPZBMRA-GYTYNMETSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 717.04, ALogP 5.35, HBA 9, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WMMVSZKVXZQWAL-UZIYNMEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 731.07, ALogP 5.47, HBA 9, HBD 3, PSA 104.09, QED 0.29
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: MKBBZNXNYQBPQR-VPNNIMDCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 703.02, ALogP 4.7, HBA 9, HBD 3, PSA 104.09, QED 0.32
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: XROVVBKXTANRKV-CTYWIBQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 715.07, ALogP 6.36, HBA 8, HBD 2, PSA 83.86, QED 0.29
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VLPSRHJLJIZUBN-HRANHPEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 727.08, ALogP 6.5, HBA 8, HBD 2, PSA 83.86, QED 0.28
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: JXJZEDILUDZDFW-HNLCVBAMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 729.06, ALogP 5.35, HBA 9, HBD 2, PSA 93.09, QED 0.33
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: DOAHUBOSPSWMOM-CTYWIBQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 731.07, ALogP 5.6, HBA 9, HBD 2, PSA 93.09, QED 0.28
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: AJQNILVHTMISRW-KYLTZZOSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 745.1, ALogP 5.72, HBA 9, HBD 3, PSA 104.09, QED 0.26
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: YAEUHXARFVDSAM-GYTYNMETSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 717.04, ALogP 4.94, HBA 9, HBD 3, PSA 104.09, QED 0.29
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(Cl)c2F)n1
InChIKey: NRRSGTIRDLBPLB-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization of intracellular calcium by FLIPR analysis
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.98, ALogP 2.89, HBA 9, HBD 3, PSA 122.03, QED 0.31
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(Cl)c2F)n1
InChIKey: WWPWKWJTPISSCQ-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization of intracellular calcium by FLIPR analysis
Measurement: Kd > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 491.01, ALogP 1.92, HBA 8, HBD 4, PSA 119.48, QED 0.31
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIKey: KSNXUQRPDJFHTM-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization of intracellular calcium by FLIPR analysis
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.52, ALogP 2.2, HBA 7, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(Cl)c2F)n1
InChIKey: RGVHAQJTGULLAX-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization of intracellular calcium by FLIPR analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 461.97, ALogP 2.72, HBA 7, HBD 3, PSA 107.45, QED 0.39
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCC2)nc(SCc2cccc(F)c2F)n1
InChIKey: PXRZFKNGQMUYCZ-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization of intracellular calcium by FLIPR analysis
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 459.54, ALogP 2.59, HBA 7, HBD 3, PSA 107.45, QED 0.39
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCCC2)nc(SCc2cccc(F)c2F)n1
InChIKey: ZYCHLELHVSMDDI-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization of intracellular calcium by FLIPR analysis
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.57, ALogP 2.98, HBA 7, HBD 3, PSA 107.45, QED 0.38
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(F)c2F)n1
InChIKey: CWSXHDBZSCOEHO-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization of intracellular calcium by FLIPR analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 475.54, ALogP 1.83, HBA 8, HBD 3, PSA 116.68, QED 0.37
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(Cl)c2F)n1
InChIKey: MSDQKJCHBXZYQG-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization of intracellular calcium by FLIPR analysis
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492, ALogP 2.34, HBA 8, HBD 3, PSA 116.68, QED 0.36
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: OBCLASMEKFCULV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 549.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 658.15, ALogP 6.56, HBA 9, HBD 2, PSA 121.15, QED 0.14
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: WQLUUKSZHSICTA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 1242.4 nM (pChEMBL 5.909999847412109)
Descriptors: MW 672.18, ALogP 6.95, HBA 9, HBD 2, PSA 121.15, QED 0.13
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: JMBDUGUBNUJHAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 686.2, ALogP 7.34, HBA 9, HBD 2, PSA 121.15, QED 0.12
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: PGNONTQJYACCOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 700.23, ALogP 7.73, HBA 9, HBD 2, PSA 121.15, QED 0.11
Compound (SMILES): COc1cc2oc(-c3cccc(OCC(=O)NCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3)cc(=O)c2c(OC)c1OC
InChIKey: AIDUIQUGINXQDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 818.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 658.15, ALogP 6.56, HBA 9, HBD 2, PSA 121.15, QED 0.14
Compound (SMILES): COc1cc2oc(-c3cccc(OCC(=O)NCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3)cc(=O)c2c(OC)c1OC
InChIKey: NYWLZADYCPAMIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 672.18, ALogP 6.95, HBA 9, HBD 2, PSA 121.15, QED 0.13
Compound (SMILES): COc1cc2oc(-c3cccc(OCC(=O)NCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3)cc(=O)c2c(OC)c1OC
InChIKey: PTARNCBWLXCSJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 686.21, ALogP 7.34, HBA 9, HBD 2, PSA 121.15, QED 0.12
Compound (SMILES): COc1cc2oc(-c3cccc(OCC(=O)NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3)cc(=O)c2c(OC)c1OC
InChIKey: FADJQYHZGWQLHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 700.23, ALogP 7.73, HBA 9, HBD 2, PSA 121.15, QED 0.11
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2ccccc2)C(C)C)ccc1OC
InChIKey: HEBOCTIWHACMIH-JYFHCDHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 470.61, ALogP 3.77, HBA 6, HBD 1, PSA 69.26, QED 0.45
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(OC)c2)C(C)C)ccc1OC
InChIKey: CZAMPUPYSSGHRM-WNCULLNHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 500.64, ALogP 3.77, HBA 7, HBD 1, PSA 78.49, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-c3ccccc3)c2)C(C)C)ccc1OC
InChIKey: SLZAUJBJBWFYSU-BHDXBOSCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyl-4-trifluoromethylcoumarin as fluorometric substrate
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 546.71, ALogP 5.43, HBA 6, HBD 1, PSA 69.26, QED 0.27
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-n3cccc3)c2)C(C)C)ccc1OC
InChIKey: JQBSHVXVLBXSPW-FREGXXQWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 535.69, ALogP 4.56, HBA 7, HBD 1, PSA 74.19, QED 0.31
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2cccc3ccccc23)C(C)C)ccc1OC
InChIKey: HNDOBUBQRPNXBD-JTSJOTPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 577.72, ALogP 4.97, HBA 7, HBD 1, PSA 89.57, QED 0.29
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GFNJDRLFFJDJAC-FLVPGIQOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta-3H] androstenedione as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 312.41, ALogP 3.24, HBA 3, HBD 0, PSA 46.67, QED 0.65
Compound (SMILES): C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@]2(C)C1=CC(=O)[C@@H]1O[C@@H]12
InChIKey: ACZFVFMOZUAEEW-XXWSGHEVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta-3H] androstenedione as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 312.41, ALogP 3.24, HBA 3, HBD 0, PSA 46.67, QED 0.65
Compound (SMILES): C=C1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIKey: NFDPYPMRHKQTDM-NHWXPXPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta-3H] androstenedione as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.43, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(CO)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MNBSDZVEXCMDRX-DAELLWKTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta-3H] androstenedione as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 312.41, ALogP 3, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1cc(Cl)ccc1C2=O
InChIKey: IBSONLFSAQBRCU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 266.65, ALogP 2.08, HBA 5, HBD 0, PSA 90.43, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3ccc(F)cc3)nc21
InChIKey: ULJDFEYQOPCCPM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of UCHL3 (unknown origin) using ubiquitin-AMC as substrate by fluorescence assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 293.25, ALogP 3.26, HBA 4, HBD 0, PSA 60.17, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3ccccc3)nc21
InChIKey: CMYQQADDUUDCCA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 complex (unknown origin)
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 275.26, ALogP 3.12, HBA 4, HBD 0, PSA 60.17, QED 0.54
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: IHUMWHKQAVMWCV-HXZUPTHJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 598.56, ALogP 6.66, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2F)[C@H]1c1ccc(Cl)cc1
InChIKey: HUXQNTCNYMUORT-KVFVXYHUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 598.56, ALogP 6.66, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(C(=O)O)cc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YWZYBDFFBNLFAW-RVDHBOFVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 699.7, ALogP 7.78, HBA 5, HBD 2, PSA 120.85, QED 0.22
Compound (SMILES): COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
InChIKey: JVBGVXAXEZXWTE-MCUOQOIASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 729.72, ALogP 7.78, HBA 6, HBD 2, PSA 130.08, QED 0.21
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)NC23CCC(C(=O)O)(CC2)CC3)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: LKAFLOJDLRJSEW-BTIIEKRBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 731.78, ALogP 7.73, HBA 5, HBD 2, PSA 120.85, QED 0.26
Compound (SMILES): COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)c(F)c3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
InChIKey: QGOICCMBEDDFCI-NXQGQTBASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by by isothermal titration calorimetry
Measurement: Kd = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 747.71, ALogP 7.92, HBA 6, HBD 2, PSA 130.08, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(F)c(F)c1
InChIKey: FZINKXKQKUDBDP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PMDM6-F from GST-tagged human recombinant MDM2 (1 to 118 residues) expressed in Escherichia coli incubated for 0.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.89, ALogP 4.55, HBA 3, HBD 3, PSA 102.5, QED 0.33
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4C)CC3)ccc2n1C
InChIKey: MENPQHDIPOYDSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.66, ALogP 5.62, HBA 4, HBD 0, PSA 20.64, QED 0.29
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccc(OC(=O)N(C)C)c5ncccc45)CC3)ccc2n1C
InChIKey: PXAIJXLXGTZZNP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 581.76, ALogP 5.92, HBA 7, HBD 0, PSA 63.07, QED 0.16
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JIHVXAPKKMMRTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 429.61, ALogP 5.3, HBA 3, HBD 1, PSA 31.5, QED 0.35
Compound (SMILES): C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: PVAHNJQQAFBHBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 415.58, ALogP 4.96, HBA 3, HBD 2, PSA 40.29, QED 0.36
Compound (SMILES): C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: RTYLHNDNHPELSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 417.6, ALogP 5.51, HBA 3, HBD 2, PSA 40.29, QED 0.32
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: NBAHQYYCUNANCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 420.55, ALogP 5.42, HBA 4, HBD 1, PSA 54.56, QED 0.37
Compound (SMILES): OCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JTXXBIULLCCIBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 378.52, ALogP 4.73, HBA 3, HBD 2, PSA 48.49, QED 0.56
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccc(OC)c5ncccc45)CC3)ccc2n1C
InChIKey: KAMCYDVYIMMVEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 524.71, ALogP 5.87, HBA 6, HBD 0, PSA 42.76, QED 0.18
Compound (SMILES): C#CCN(C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
InChIKey: JWUFDSSCTMPGLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat MAO-B
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.36, ALogP 2.36, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: CSKOAAQNLWZMHN-YDZHTSKRSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 391.88, ALogP 5.38, HBA 4, HBD 1, PSA 54.35, QED 0.37
Compound (SMILES): C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c2ccccc12
InChIKey: LWQKZNNGOSPTCG-ZBEGNZNMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human Androgen receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 252.32, ALogP 2.67, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): OCCCc1ccc(OCc2ccccc2)cc1
InChIKey: FZALPKMIIYFLAP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human C-terminal His6-tagged LTA4H expressed in Escherichia coli BL21 DE3 cells using 7-amido-4-methylcoumarin as substrate incubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.32, ALogP 3.19, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2C(C(=O)OCc3ccccc3)[C@@H]3C=C[C@H]2CC3)cc1
InChIKey: BBCJBLNADOAKDK-LAXGTINGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 186.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 439.53, ALogP 3.37, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2[C@H]3C=C[C@H](C3)[C@H]2C(=O)OCc2ccccc2)cc1
InChIKey: XIHQRHHJDDDMDV-GOVXWBHASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 190.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.51, ALogP 2.98, HBA 5, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC=CCC2C(=O)OCc2ccccc2)cc1
InChIKey: KNGRBMODSUDEEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 413.5, ALogP 3.13, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): CC1=CCC(C(=O)OCc2ccccc2)C(C(=O)NS(=O)(=O)c2ccc(C)cc2)C1
InChIKey: RYCGXWUSGIURLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 122.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 427.52, ALogP 3.52, HBA 5, HBD 1, PSA 89.54, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2[C@H](C(=O)OCc3ccccc3)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1
InChIKey: OSIVXUJCLKQDRM-ZQOWUTGHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 632.18, ALogP 5.62, HBA 5, HBD 1, PSA 89.54, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2[C@H](O)[C@@H]3O)cc1
InChIKey: VLGLEFSKOMYQAF-AQCRWYFXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 383.42, ALogP -0.12, HBA 6, HBD 4, PSA 141, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)O)cc1
InChIKey: YZQRTUXKCCIBHS-AJSWTNHPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 254.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 369.39, ALogP -0.51, HBA 6, HBD 4, PSA 141, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC(O)C(O)CC2C(=O)O)cc1
InChIKey: KACYOWJLTLADFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 144.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 357.38, ALogP -0.37, HBA 6, HBD 4, PSA 141, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC(C)(O)C(O)CC2C(=O)O)cc1
InChIKey: IGAUVYRDZRKQFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 105.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 371.41, ALogP 0.02, HBA 6, HBD 4, PSA 141, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)(Cl)[C@]2(Cl)[C@@](O)(Cl)[C@]3(O)Cl)cc1
InChIKey: ZLEQRQVNYJYEMC-GSDRPPDWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 576.07, ALogP 2.13, HBA 6, HBD 4, PSA 141, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: XDBURBJSGGQIIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 970.12, ALogP 9.83, HBA 11, HBD 7, PSA 216.92, QED 0.03
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: ZQADIWXHQYQOOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1030.17
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)cc2)n1
InChIKey: GOWLQRSLBZKASM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 968.1, ALogP 9.49, HBA 11, HBD 5, PSA 199.34, QED 0.07
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOC(CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3)cc2)n1
InChIKey: AOURXVFSQGNTBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 998.13, ALogP 9.16, HBA 12, HBD 6, PSA 217.36, QED 0.05
Compound (SMILES): Nc1cccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)c1
InChIKey: VDYYZYAHNFWOPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 310.34, ALogP 3.27, HBA 6, HBD 4, PSA 101.88, QED 0.55
Compound (SMILES): N#CCOc1ccc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc1
InChIKey: GKHSBHLDGUQELD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in ionomycin-induced calcium mobilization mediated degranulation by tryptase release assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.34, ALogP 3.71, HBA 7, HBD 3, PSA 103.09, QED 0.62
Compound (SMILES): COc1ccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)cc1
InChIKey: YHHDGRQPZAIHTE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): COc1cccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)c1
InChIKey: UYGJJCFYLNPFLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 38420 nM (pChEMBL 4.420000076293945)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1
InChIKey: YCNCAAGOHGWDJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 19250 nM (pChEMBL 4.71999979019165)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2ccccc2F)cc1
InChIKey: PLSPSQHMRALPIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1cccc(F)c1
InChIKey: KRTMUNBMEBTQHY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1ccc(F)cc1
InChIKey: UUJDPVZMABMNKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: ONCZLGJYRSLJLI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: GXNAMQCHEBEFKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 23650 nM (pChEMBL 4.630000114440918)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: DCMJFSRYJJGBFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 24880 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: KOKDIYJGSDDWRF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 584.35, ALogP 6.51, HBA 6, HBD 0, PSA 52.6, QED 0.16
Compound (SMILES): O=C(OC1CSSC1)c1ccc(OCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: IDLGTFIMMKPSMC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 562.3, ALogP 5.76, HBA 7, HBD 0, PSA 61.83, QED 0.23
Compound (SMILES): O=C(OC1CSSC1)c1ccc(CCCCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: ZZQGXJVGZKQIGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 588.38, ALogP 7.09, HBA 6, HBD 0, PSA 52.6, QED 0.17
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: OEZSWEGTHWRRJV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 15680 nM (pChEMBL 4.800000190734863)
Descriptors: MW 556.3, ALogP 5.73, HBA 6, HBD 0, PSA 52.6, QED 0.2
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3csc4ccccc34)CC2)c1
InChIKey: VQWVYUAACJVKFJ-LJAQVGFWSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 625.78, ALogP 4.21, HBA 6, HBD 3, PSA 136.66, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)c1
InChIKey: UKDJOYOHJVUIJF-DGPALRBDSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 613.74, ALogP 3.93, HBA 6, HBD 4, PSA 154.68, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: PLHNGODJVSQPTC-SANMLTNESA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.68, ALogP 2.65, HBA 6, HBD 3, PSA 145.89, QED 0.27
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(c3ccccc3)CC2)c(C(C)C)c1
InChIKey: TULVKTALXJSDBV-YTTGMZPUSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 617.86, ALogP 5.58, HBA 5, HBD 3, PSA 119.59, QED 0.19
Compound (SMILES): CC(CCN1CCOCC1)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: XXKSMVQSCWXLCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 402.52, ALogP 3.08, HBA 6, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](C2CCCCCCC2)C1.Cl
InChIKey: CWRRYFQJPFAXJU-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.48, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](C2CCCCC2)C1.Cl
InChIKey: LHQSWMFACCZGMC-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 257.42, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](C2CCCCC2)C1.Cl
InChIKey: LHQSWMFACCZGMC-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 257.42, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.77