lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 4832 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 3075 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 3015 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 12765.6 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(O)ccc(OS(=O)(=O)[O-])c3cc12.[Na+]
InChIKey: GCVHMYXVBXEDEI-BDQAORGHSA-M
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 21510 nM (pChEMBL 4.670000076293945)
Descriptors: MW 414.39, ALogP 3.15, HBA 7, HBD 2, PSA 131.11, QED 0.61
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C(=O)OCC3=CC[C@@H]12
InChIKey: BQNSBENKJCLJGN-ZOWXZIJZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 234.34, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)C(O)CCC3=O
InChIKey: QBIVTXOPBMJYTJ-HLEOHGGJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.38, ALogP 2.21, HBA 5, HBD 2, PSA 83.83, QED 0.76
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C(=O)OCC3=CC[C@@H]12
InChIKey: BQNSBENKJCLJGN-ZOWXZIJZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 234.34, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclinB
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/cyclinH/MAT1
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclinB
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/cyclinH/MAT1
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): COc1cc(C(=O)N[C@H]2CCC(=O)N(CC(=O)O)C2=O)cc(OC)c1OC
InChIKey: BIVVTMYKPQBBMU-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.35, ALogP 0.04, HBA 7, HBD 2, PSA 131.47, QED 0.63
Compound (SMILES): COC(=O)CNC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: MVGIOBHNULDSLE-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 451.43, ALogP -0.75, HBA 9, HBD 2, PSA 149.57, QED 0.37
Compound (SMILES): COC(=O)[C@@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)C(C)C
InChIKey: YYIWXDYDKYLKGP-LIRRHRJNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 493.51, ALogP 0.27, HBA 9, HBD 2, PSA 149.57, QED 0.35
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: HCTDCXATPFTQBT-HOTGVXAUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 507.54, ALogP 0.66, HBA 9, HBD 2, PSA 149.57, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)C(=O)OC
InChIKey: YCQZWQOYMCXJKC-KPHUOKFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 507.54, ALogP 0.66, HBA 9, HBD 2, PSA 149.57, QED 0.33
Compound (SMILES): COC(=O)CCNC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: RUYSZZSAVKIYSO-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 465.46, ALogP -0.36, HBA 9, HBD 2, PSA 149.57, QED 0.35
Compound (SMILES): COC(=O)[C@H](C)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: DZKLVNPFPXCMHY-AAEUAGOBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 465.46, ALogP -0.36, HBA 9, HBD 2, PSA 149.57, QED 0.37
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: TYVSUIISWMVVPD-GJZGRUSLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 595.57, ALogP -1.3, HBA 12, HBD 5, PSA 240.62, QED 0.03
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: JKLMFOXAXAQPLI-GJZGRUSLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 525.58, ALogP 0.37, HBA 10, HBD 2, PSA 149.57, QED 0.29
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: ABVYUTNGNIQHHD-VXKWHMMOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 626.66, ALogP 1.22, HBA 10, HBD 3, PSA 178.67, QED 0.15
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: HLFJGIDGAGVBPC-OALUTQOASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 557.56, ALogP 0.57, HBA 10, HBD 3, PSA 169.8, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: OYASIRZNJCJRET-SFTDATJTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 580.59, ALogP 1.34, HBA 9, HBD 3, PSA 165.36, QED 0.22
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: KLBXZZGMUJWXKZ-HOTGVXAUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 531.52, ALogP -0.42, HBA 10, HBD 3, PSA 178.25, QED 0.25
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: PJGCGUOCHAEDBS-RBUKOAKNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 541.56, ALogP 0.86, HBA 9, HBD 2, PSA 149.57, QED 0.31
Compound (SMILES): COC(=O)[C@@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)[C@@H](C)O
InChIKey: CXQMMCABJANHHZ-YNKQFZHNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 495.49, ALogP -1, HBA 10, HBD 3, PSA 169.8, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: PJGCGUOCHAEDBS-OALUTQOASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 541.56, ALogP 0.86, HBA 9, HBD 2, PSA 149.57, QED 0.31
Compound (SMILES): COC(=O)[C@H](CS)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: COVJQHAKHFTHTI-STQMWFEESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.53, ALogP -0.45, HBA 10, HBD 3, PSA 149.57, QED 0.22
Compound (SMILES): COC(=O)[C@](C)(Cl)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: NGZKBBDWDWWOBY-LAJNKCICSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 499.9, ALogP 0.2, HBA 9, HBD 2, PSA 149.57, QED 0.21
Compound (SMILES): COC(=O)C[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)C(=O)OC
InChIKey: YYBIEDBGDCCHID-KBPBESRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 523.5, ALogP -0.82, HBA 11, HBD 2, PSA 175.87, QED 0.27
Compound (SMILES): COC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: WGCNWTXUEJFXAN-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 394.38, ALogP 0.13, HBA 8, HBD 1, PSA 120.47, QED 0.51
Compound (SMILES): COc1cc(C(=O)N[C@H]2CCC(=O)N(CC(=O)NO)C2=O)cc(OC)c1OC
InChIKey: RHYMWYIDOQTOQW-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.37, ALogP -0.53, HBA 8, HBD 3, PSA 143.5, QED 0.32
Compound (SMILES): COc1cc(Cl)ccc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: GICOKTACZAOCME-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.34, ALogP 2.51, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)NCc2ccccc2)C1=O
InChIKey: MKRPSCWOLGVVEX-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 415.88, ALogP 2.38, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)N(C)Cc2ccccc2)C1=O
InChIKey: FDOGVSPRPKTQRK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.9, ALogP 2.72, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)NCCc2ccccc2)C1=O
InChIKey: AZUIGDSCANRXNY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.9, ALogP 2.42, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)NC(C)c2ccccc2)C1=O
InChIKey: GPEPQPOPJWAZHO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 429.9, ALogP 2.94, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccccc1
InChIKey: NRABXXLHOILLKP-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.93, ALogP 3.33, HBA 4, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)NC(c2ccccc2)C(C)C)C1=O
InChIKey: COFWZNRGTQJFDE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.96, ALogP 3.57, HBA 4, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CCCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccccc1
InChIKey: FPGZCSVYHUQWFB-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 457.96, ALogP 3.72, HBA 4, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)NC(c2ccccc2)c2ccccc2)C1=O
InChIKey: RCAVKMAZWPXDRK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.98, ALogP 3.96, HBA 4, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIKey: FRLHVSYQUWWEIJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.94, ALogP 3.02, HBA 5, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC)cc1
InChIKey: NETBAEWIBGVYTD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.97, ALogP 3.11, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(O)c1
InChIKey: RRZMDBDMNHCIGY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 503.94, ALogP 2.73, HBA 6, HBD 4, PSA 145.27, QED 0.45
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QJOHVBLHDNNUNC-SANMLTNESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 477.63, ALogP 3.77, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1
InChIKey: VTHYCJFUJNWGCB-SANMLTNESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human MDC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 441.58, ALogP 4.23, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1
InChIKey: TUWGPTVZDXFRTK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 487.94, ALogP 3.02, HBA 5, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1Cc1ccc2ccccc2c1
InChIKey: YNBDRJOERIPZSR-MHZLTWQESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human MDC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.59, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)OC)c1
InChIKey: XAXIRVCTHOAVME-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 501.97, ALogP 3.11, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VKSZJKBNEQQXSO-VWLOTQADSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.64, ALogP 4.76, HBA 3, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(O)c(C(=O)O)c1
InChIKey: CYUDVVQWJVHMGL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 503.94, ALogP 2.73, HBA 6, HBD 4, PSA 145.27, QED 0.45
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(N)c(C(=O)O)c1
InChIKey: OYVJDRQTBBCOBT-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: WORWCSHAOQJOBW-QFIPXVFZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human MDC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 427.57, ALogP 2.62, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1
InChIKey: KYEOZLCVRPZPOT-QHCPKHFHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human MDC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 441.6, ALogP 2.76, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)N1CCC[C@H]1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: JVABCBTXPXXYMT-IBGZPJMESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human MDC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 393.55, ALogP 1.97, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WMTXYZYNWQVETD-VWLOTQADSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 469.65, ALogP 3.74, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): O=C(NC1CCNCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: VXCKDQUEDNRBHX-IBGZPJMESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human MDC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 387.51, ALogP 1.86, HBA 4, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): CC(C)CN1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AOWXTMWQPFORIG-QHCPKHFHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human MDC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 443.61, ALogP 3.23, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2ccccc12)C1CCN(Cc2ccccc2)CC1
InChIKey: UERQBVCBQVYGOF-SANMLTNESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human MDC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 491.66, ALogP 4.12, HBA 4, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): O=C(NC1CCN(Cc2ccccn2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: FLELMKFYZJPMHL-VWLOTQADSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.62, ALogP 3.17, HBA 5, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): O=C(NC1CCN(Cc2cccnc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: RCZJRHNCCYAUQL-VWLOTQADSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.62, ALogP 3.17, HBA 5, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C1CCN(Cc2ccccc2)CC1
InChIKey: CUYJDHLGVFOIFR-MHZLTWQESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 491.66, ALogP 4.12, HBA 4, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C1CCN(CCc2ccccc2)CC1
InChIKey: DNYQZBGAONIJQG-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 505.68, ALogP 4.16, HBA 4, HBD 0, PSA 60.93, QED 0.48
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C1CCN(CCCc2ccccc2)CC1
InChIKey: LSHLTBDIJSZHIM-LJAQVGFWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 519.71, ALogP 4.55, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: MOEMZWLCMLBIEB-MHZLTWQESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 554.11, ALogP 4.34, HBA 4, HBD 0, PSA 78, QED 0.45
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: XLDFIKMYFHRPJC-SANMLTNESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 541.7, ALogP 3.3, HBA 5, HBD 0, PSA 95.07, QED 0.48
Compound (SMILES): CCN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccccc2)CC1
InChIKey: XNOFLDGSSUCALL-LJAQVGFWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 554.16, ALogP 5.2, HBA 4, HBD 0, PSA 60.93, QED 0.38
Compound (SMILES): CCOC(=O)CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C1CCN(CCc2ccccc2)CC1
InChIKey: HOHQMOMDZBHGJH-PMERELPUSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 577.75, ALogP 4.09, HBA 6, HBD 0, PSA 87.23, QED 0.34
Compound (SMILES): O=C(O)CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZFMANZHCBXNEEM-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.69, ALogP 3.61, HBA 5, HBD 1, PSA 98.23, QED 0.44
Compound (SMILES): O=C([C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)N(CCN1CCOCC1)C1CCN(CCc2ccccc2)CC1
InChIKey: SDKQQZRGCACOCL-XIFFEERXSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 604.82, ALogP 3.86, HBA 6, HBD 0, PSA 73.4, QED 0.35
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(F)cccc2c1)C1CCN(CCc2ccccc2)CC1
InChIKey: BRADURLXJDKZGP-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 523.67, ALogP 4.3, HBA 4, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-KXBFYZLASA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(N)cccc2c1)C1CCN(CCc2ccccc2)CC1
InChIKey: MKQCBSCOEPXVBU-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 520.7, ALogP 3.74, HBA 5, HBD 1, PSA 86.95, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)N(C)C3CCN(CCc4ccccc4)CC3)ccc12
InChIKey: QQHOEMVPGXMION-PMERELPUSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 562.74, ALogP 4.12, HBA 5, HBD 1, PSA 90.03, QED 0.45
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccccc2)CC1
InChIKey: UAEXYYDYQUVRCK-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human MDC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 540.13, ALogP 4.81, HBA 4, HBD 0, PSA 60.93, QED 0.43
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccccc2F)CC1
InChIKey: JGWNDWXZPDXGBE-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 558.12, ALogP 4.95, HBA 4, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccccc2Cl)CC1
InChIKey: DMOCNKLRPVVFNF-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 574.57, ALogP 5.47, HBA 4, HBD 0, PSA 60.93, QED 0.38
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2cccc(Cl)c2)CC1
InChIKey: XTVWWGBNZRULLJ-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 574.57, ALogP 5.47, HBA 4, HBD 0, PSA 60.93, QED 0.38
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccc(Cl)cc2)CC1
InChIKey: RCHYFBVTUQLSBM-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 574.57, ALogP 5.47, HBA 4, HBD 0, PSA 60.93, QED 0.38
Compound (SMILES): CC[C@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-BEFAXECRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): COc1cccc(CCN2CCC(N(C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4c(Cl)cccc4c3)CC2)c1
InChIKey: MLLRKHUYNKZGBH-LJAQVGFWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 570.16, ALogP 4.82, HBA 5, HBD 0, PSA 70.16, QED 0.39
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1
InChIKey: TUWGPTVZDXFRTK-IEBWSBKVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 487.94, ALogP 3.02, HBA 5, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccccc2C(=O)O)CC1
InChIKey: IKYQDOYMJKGXGP-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 584.14, ALogP 4.51, HBA 5, HBD 1, PSA 98.23, QED 0.42