lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: CPUWTXJIWZVTKG-HANTZDOSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 545.99, ALogP 3.87, HBA 8, HBD 3, PSA 140.13, QED 0.27
Compound (SMILES): Nc1n[nH]c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)ccc12
InChIKey: FPYZHLSIZHYDRL-PQCZLFTGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 527.98, ALogP 3.15, HBA 8, HBD 4, PSA 156.5, QED 0.23
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: QVMGBIWUCADQAI-VMMLISQSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 555.98, ALogP 3.24, HBA 8, HBD 4, PSA 154.89, QED 0.21
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FMPAHDTULKAUPN-SYZXBLONSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 516.95, ALogP 3.39, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: DRNNIJVASSWYII-NWMLYGLHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 530.97, ALogP 3.32, HBA 7, HBD 3, PSA 139.1, QED 0.27
Compound (SMILES): NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: ALMCJLSDCHRPPQ-SYZXBLONSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.96, ALogP 2.79, HBA 7, HBD 3, PSA 144.89, QED 0.29
Compound (SMILES): N#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: BSDZOISNKQJKRM-NWMLYGLHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.95, ALogP 3.57, HBA 7, HBD 2, PSA 125.59, QED 0.36
Compound (SMILES): COC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1
InChIKey: HADFRPUJFZOUES-YYVWFHOOSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 545.99, ALogP 3.87, HBA 8, HBD 3, PSA 140.13, QED 0.27
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: COFIKGMOVADSSV-FQTAANOTSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 516.95, ALogP 3.39, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nnn[nH]2)cc1
InChIKey: YGQQLNQKNAXOKN-SYZXBLONSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 540.98, ALogP 2.88, HBA 9, HBD 3, PSA 156.26, QED 0.24
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-n2cnnn2)cc1
InChIKey: JETYKMQJWVKTJR-APYIBEOOSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 540.98, ALogP 2.67, HBA 10, HBD 2, PSA 145.4, QED 0.27
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2ncc[nH]2)cc1
InChIKey: XLXJXSYABWWLCS-IEKAHNGHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 539, ALogP 4.09, HBA 7, HBD 3, PSA 130.48, QED 0.24
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nc[nH]n2)cc1
InChIKey: WHOXDSZCKOLBJX-NWMLYGLHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.99, ALogP 3.48, HBA 8, HBD 3, PSA 143.37, QED 0.24
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1
InChIKey: YBHMTFZXRDJTMT-SYZXBLONSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 556.97, ALogP 3.04, HBA 9, HBD 3, PSA 160.69, QED 0.23
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: RCCJGKQQAVJFBG-SYZXBLONSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.97, ALogP 3.04, HBA 9, HBD 3, PSA 160.69, QED 0.23
Compound (SMILES): O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FMCXAYDODUGZCO-BGVYSJOJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 534.94, ALogP 3.53, HBA 7, HBD 3, PSA 139.1, QED 0.28
Compound (SMILES): CCCc1ccc(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: ZOYNBBLZWSJHEP-HFRIYAALSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 559.03, ALogP 4.35, HBA 7, HBD 3, PSA 139.1, QED 0.23
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: QAYHDWLYPLIDEB-OFMVJSOZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 593.04, ALogP 5.06, HBA 7, HBD 3, PSA 139.1, QED 0.19
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: NWILZYMDURQVEC-PEOFMFGLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 658.12, ALogP 3.17, HBA 9, HBD 4, PSA 174.68, QED 0.19
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: HXXPVILFSJCGAF-ITMPFJHPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 676.11, ALogP 3.31, HBA 9, HBD 4, PSA 174.68, QED 0.18
Compound (SMILES): CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: XWIQXLQKQCPYLC-RAWMAVSUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 632.05, ALogP 4.13, HBA 8, HBD 4, PSA 168.2, QED 0.18
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: ZQQORFVNQRTACB-QFIPXVFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 518.96, ALogP 2.71, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc(-c2nnn[nH]2)cc1
InChIKey: DCSWPKKYPICTAU-QFIPXVFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 542.99, ALogP 2.2, HBA 9, HBD 3, PSA 156.26, QED 0.24
Compound (SMILES): COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: ONNWDJBBJBVVPP-QHCPKHFHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 548, ALogP 3.19, HBA 8, HBD 3, PSA 140.13, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: JAUUPTJHJIUVMZ-QHCPKHFHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558, ALogP 2.56, HBA 8, HBD 4, PSA 154.89, QED 0.22
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-VPENINKCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COc1ccc2cc(C(C)c3n[nH]c(=S)n3N)ccc2c1
InChIKey: PEENUFMKGXFWCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.39, ALogP 2.97, HBA 5, HBD 2, PSA 68.86, QED 0.58
Compound (SMILES): O=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1
InChIKey: YBPKDCWIZDLZLH-BLLLJJGKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 422.28, ALogP 4.16, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1
InChIKey: ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.49, ALogP 4.02, HBA 5, HBD 2, PSA 89.8, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)NCC3(c4ccc(OC)cc4)CCOCC3)c(Cl)c2)cc1
InChIKey: QEFRLEQZTKAQJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 509, ALogP 5.09, HBA 5, HBD 2, PSA 85.89, QED 0.44
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccc(C)o4)cc3)CCOCC2)cc1
InChIKey: UKLWMTAVXDIMIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.52, ALogP 4.33, HBA 5, HBD 2, PSA 89.8, QED 0.56
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1
InChIKey: PFKDFLVWKSDYJO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 468.94, ALogP 4.67, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4cnc(C)o4)cc3Cl)CCOCC2)cc1
InChIKey: WOVOBLGUSQNZJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 483.95, ALogP 4.38, HBA 6, HBD 2, PSA 102.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1
InChIKey: XGSDYBUNVFYCTB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 458.91, ALogP 5.37, HBA 5, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): Br.BrCC1CN=C(NCc2ccccc2)S1
InChIKey: VIIFIDASFDEDJI-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.21, ALogP 2.64, HBA 3, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): I.ICC1CN=C(NCc2ccccc2)S1
InChIKey: FEBHLNRWKRUTJV-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 332.21, ALogP 2.68, HBA 3, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): Br.BrCC1CN=C(Nc2ccccn2)S1
InChIKey: WJZJQMLNEHPMCE-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 272.17, ALogP 2.36, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): I.ICC1CN=C(Nc2ccccn2)S1
InChIKey: BBEHLCAYPLLIOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 319.17, ALogP 2.4, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): Br.BrCC1CN=C(N(Cc2ccccc2)Cc2ccccc2)S1
InChIKey: WPSYSYIBUCHSJJ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 375.34, ALogP 4.56, HBA 3, HBD 0, PSA 15.6, QED 0.71
Compound (SMILES): I.ICC1CN=C(N(Cc2ccccc2)Cc2ccccc2)S1
InChIKey: KCZKDVRGFRQQQE-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 422.34, ALogP 4.6, HBA 3, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): Br.Fc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: YINGYWPXARMCEK-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.33, ALogP 4.69, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): Fc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: INMHFSUJCQKLAK-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.33, ALogP 4.73, HBA 3, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): Br.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: FBLYKJMVKIBMLM-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 417.42, ALogP 5.68, HBA 3, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: XUBSZFKBGGTKJG-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 464.42, ALogP 5.72, HBA 3, HBD 0, PSA 15.6, QED 0.4
Compound (SMILES): Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: NVNFMGZZNJBVDZ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 431.44, ALogP 5.85, HBA 3, HBD 0, PSA 15.6, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: NGXBGIBCRPYJFJ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 478.44, ALogP 5.89, HBA 3, HBD 0, PSA 15.6, QED 0.39
Compound (SMILES): Br.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: NQWUMWBROLIACL-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 405.36, ALogP 4.56, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: RXXQDXOURVMKKU-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.36, ALogP 4.6, HBA 4, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): Br.CC(c1ccccc1)N(Cc1ccccc1)C1=NCC(CBr)S1
InChIKey: BPNNKKLEAUJXKE-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.36, ALogP 5.12, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CC(c1ccccc1)N(Cc1ccccc1)C1=NCC(CI)S1.I
InChIKey: SPXZWCGLRJBURD-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 0, PSA 15.6, QED 0.48
Compound (SMILES): Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1
InChIKey: HJSWMBMNDHEZQX-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.77, ALogP 4.6, HBA 4, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1.I
InChIKey: QKZJBPUGVMCHRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 457.77, ALogP 4.64, HBA 4, HBD 0, PSA 28.49, QED 0.48
Compound (SMILES): Br.Clc1ccccc1CN(Cc1cccnc1)C1=NCC(CBr)S1
InChIKey: AYSLRPNFZIKXFS-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.77, ALogP 4.6, HBA 4, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): Clc1ccccc1CN(Cc1cccnc1)C1=NCC(CI)S1.I
InChIKey: UNYUXVBTBKWEDI-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.77, ALogP 4.64, HBA 4, HBD 0, PSA 28.49, QED 0.48
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1OC.I
InChIKey: IXAJVSWYENRSLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.39, ALogP 4.61, HBA 5, HBD 0, PSA 34.06, QED 0.43
Compound (SMILES): I.ICC1CN=C(Nc2ccc3c(c2)OCCO3)S1
InChIKey: SJUNBJUJTAFFBF-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.22, ALogP 2.78, HBA 5, HBD 1, PSA 42.85, QED 0.64
Compound (SMILES): I.ICC1CN=C(Nc2ccc3c(c2)oc2ccccc23)S1
InChIKey: YINGMGJZPHGOCR-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.26, ALogP 4.9, HBA 4, HBD 1, PSA 37.53, QED 0.48
Compound (SMILES): c1ccc(Cc2noc(-c3ccccc3OC3CCNCC3)n2)cc1
InChIKey: FGXPTPFOVPHPGR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.41, ALogP 3.46, HBA 5, HBD 1, PSA 60.18, QED 0.77
Compound (SMILES): Fc1cccc(-c2nc(Cc3ccccc3)no2)c1OC1CCNCC1
InChIKey: NVOVHLUUKUMPPT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.4, ALogP 3.6, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): c1ccc(Cc2noc(-c3cccnc3OC3CCNCC3)n2)cc1
InChIKey: FNMIZXYUAMJZEX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.4, ALogP 2.85, HBA 6, HBD 1, PSA 73.07, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc(Cc3ccccc3)no2)c(OC2CCNCC2)c1
InChIKey: FEVIUHYDPZPOLW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 349.43, ALogP 3.77, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(Cc3ccccc3)no2)c(OC2CCNCC2)c1
InChIKey: OLKYMNVKCFWTPN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)no2)c(OC2CCNCC2)c1
InChIKey: YIPBNUHIGDUKKQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 353.4, ALogP 3.6, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): Clc1ccc(-c2nc(Cc3ccccc3)no2)c(OC2CCNCC2)c1
InChIKey: RPXNGZYCGQJGOU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 369.85, ALogP 4.11, HBA 5, HBD 1, PSA 60.18, QED 0.73
Compound (SMILES): COc1ccc(OC2CCNCC2)c(-c2nc(Cc3ccccc3)no2)c1
InChIKey: QNRSGRWALOYANL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): Fc1ccc(OC2CCNCC2)c(-c2nc(Cc3ccccc3)no2)c1
InChIKey: XEMCZOORKCEEDS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 353.4, ALogP 3.6, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): Clc1ccc(OC2CCNCC2)c(-c2nc(Cc3ccccc3)no2)c1
InChIKey: LWKCSWLUAJAZQF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 369.85, ALogP 4.11, HBA 5, HBD 1, PSA 60.18, QED 0.73
Compound (SMILES): COc1cccc(Cc2noc(-c3ccccc3OC3CCNCC3)n2)c1
InChIKey: WWULKTBBRORRJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): COc1cccc(Cc2noc(-c3cccnc3OC3CCNCC3)n2)c1
InChIKey: ICQBPLHVPNKPHP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.42, ALogP 2.86, HBA 7, HBD 1, PSA 82.3, QED 0.72
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(OC)cc3OC3CCNCC3)n2)c1
InChIKey: LRZGPPPYNDLGBI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.46, ALogP 3.48, HBA 7, HBD 1, PSA 78.64, QED 0.66
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(F)cc3OC3CCNCC3)n2)c1
InChIKey: IRHBYJKNLSXCAX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 383.42, ALogP 3.61, HBA 6, HBD 1, PSA 69.41, QED 0.7
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(Cl)cc3OC3CCNCC3)n2)c1
InChIKey: JHFGMFJQOCSEGM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.88, ALogP 4.12, HBA 6, HBD 1, PSA 69.41, QED 0.67
Compound (SMILES): Cc1nn(C)c(C)c1Cc1noc(-c2cccnc2OC2CCNCC2)n1
InChIKey: SRYJVYXELVMPDK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.44, ALogP 2.2, HBA 8, HBD 1, PSA 90.89, QED 0.74
Compound (SMILES): Cc1nn(C)c(C)c1Cc1noc(-c2cccnc2OC2CCN(C)CC2)n1
InChIKey: XPTUZTXRXSSOPQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 382.47, ALogP 2.55, HBA 8, HBD 0, PSA 82.1, QED 0.67
Compound (SMILES): CCN1CCC(Oc2ncccc2-c2nc(Cc3c(C)nn(C)c3C)no2)CC1
InChIKey: VGCLEAKZDSHWCT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 396.5, ALogP 2.94, HBA 8, HBD 0, PSA 82.1, QED 0.63
Compound (SMILES): Cc1nn(C)c(C)c1Cc1noc(-c2cccnc2OC2CCN(C(C)C)CC2)n1
InChIKey: JQNXFHHBPDUHOR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.52, ALogP 3.32, HBA 8, HBD 0, PSA 82.1, QED 0.62
Compound (SMILES): c1cnc(OC2CCNCC2)c(-c2nc(Cc3cccc4ncccc34)no2)c1
InChIKey: VVRMXUIJAGHARU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.44, ALogP 3.4, HBA 7, HBD 1, PSA 85.96, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(CNc2nccc(-c3cccnc3)n2)cc1)NO
InChIKey: GCSBQQHHRFHKNZ-BQYQJAHWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 3, PSA 100.03, QED 0.36
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: VRUZHKLMXAKPBL-RPWHMATFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 428.58, ALogP 3.89, HBA 7, HBD 2, PSA 99.96, QED 0.41
Compound (SMILES): CC(C)(CCCCF)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: WYMHORLLZUTSGD-XPKDBEDXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 446.57, ALogP 3.84, HBA 7, HBD 2, PSA 99.96, QED 0.29
Compound (SMILES): CCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: RIWSCZBTNQWOHL-HMRWBYCRSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 440.59, ALogP 4.03, HBA 7, HBD 2, PSA 99.96, QED 0.4
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCCCF)CCC2)n1
InChIKey: URMNVJYXANRVOF-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 458.58, ALogP 3.98, HBA 7, HBD 2, PSA 99.96, QED 0.28
Compound (SMILES): COCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: FEYUNKQIAFSCKX-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.59, ALogP 3.27, HBA 8, HBD 2, PSA 109.19, QED 0.28
Compound (SMILES): CCOCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: MBTIZDRIHGGGKX-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.59, ALogP 3.27, HBA 8, HBD 2, PSA 109.19, QED 0.28
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCc3ccccc3)CCC2)n1
InChIKey: HGTLOKDXNMQMEE-QWCIBIBSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 488.63, ALogP 4.47, HBA 7, HBD 2, PSA 99.96, QED 0.36
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCC3CCCCC3)CCC2)n1
InChIKey: XOUGGWXXKDCLTN-QWCIBIBSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 494.68, ALogP 5.2, HBA 7, HBD 2, PSA 99.96, QED 0.32
Compound (SMILES): CC#CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: NTMLORZSAFILHZ-HMRWBYCRSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.56, ALogP 3.26, HBA 7, HBD 2, PSA 99.96, QED 0.35
Compound (SMILES): CC(C)(C)CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: JSUUDWPORGQXHO-QRBHQTINSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 468.64, ALogP 4.67, HBA 7, HBD 2, PSA 99.96, QED 0.38
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccc(OC3CCN(C4CCC4)CC3)cc2)C1
InChIKey: UEGPAXKCFIYTOJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 12 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.55, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(=O)NC3CCN(C(C)C)C3)cc2)CC1
InChIKey: MLNZYIQIFPHNKO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human H3 receptor expressed on CHO-K1 cells assessed as cAMP level by luciferase gene reporter assay
Measurement: IC50 = 323.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 373.54, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C1
InChIKey: RLEVEIZPGVCIAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human H3 receptor expressed on CHO-K1 cells assessed as cAMP level by luciferase gene reporter assay
Measurement: IC50 = 273.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 399.58, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CC(C)CN1CCC(NC(=O)c2ccc(OC3CCN(C(C)C)CC3)cc2)C1
InChIKey: KXDNVFJLTNVAQD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human H3 receptor expressed on CHO-K1 cells assessed as cAMP level by luciferase gene reporter assay
Measurement: IC50 = 458.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 387.57, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)CCN(C2CCN(C(C)C)C2)C3=O)CC1
InChIKey: GVSNTQYPFWTBAZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human H3 receptor expressed on CHO-K1 cells assessed as cAMP level by luciferase gene reporter assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 399.58, ALogP 3.42, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C1c2ccc(OC3CCN(C4CCC4)CC3)cc2CCN1C1CCN(C2CCC2)CC1
InChIKey: WGGOOXADDFSJLX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human H3 receptor expressed on CHO-K1 cells assessed as cAMP level by luciferase gene reporter assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.63, ALogP 4.1, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZGUNTZKJIWJKEH-GSZYCOFVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of microplasmin (unknown origin) expressed in Pichia pastoris preincubated for 10 mins followed by S2251 substrate addition
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 572.79, ALogP 6.08, HBA 5, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZBCXDUNUUKRQSV-RWPDHJIBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of microplasmin (unknown origin) expressed in Pichia pastoris preincubated for 10 mins followed by S2251 substrate addition
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 522.73, ALogP 4.93, HBA 5, HBD 3, PSA 106.34, QED 0.27
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccnc2)cc1)NC(=O)c1ccc(CN)cc1
InChIKey: JVTNOENVDLOXQB-MHZLTWQESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin assessed as inhibition of fibrinolysis in presence of fibrinogen
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 488.63, ALogP 4.16, HBA 5, HBD 3, PSA 106.34, QED 0.3
Compound (SMILES): COc1cccc(CCCCCCCCN2CCCC2)c1
InChIKey: ICIIOKBNLCNHRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse butyrylcholine esterase preincubated for 10 mins followed by the addition of butyrylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 289.46, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): COc1cccc(CCCCCCCCN2CCCC(OC(C)=O)C2)c1
InChIKey: LNCDQARJXWKHNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse butyrylcholine esterase preincubated for 10 mins followed by the addition of butyrylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.53, ALogP 4.61, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): COc1cccc(CCCCCCCCN2CCC(OC(=O)N(C)C)C2)c1
InChIKey: FGPAGOKEVAXSBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse butyrylcholine esterase preincubated for 10 mins followed by the addition of butyrylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.54, ALogP 4.35, HBA 4, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): COc1cccc(CCCCCCCCN2CCCC(OC(=O)N(C)C)C2)c1
InChIKey: OMBRFQWDDTUJKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse butyrylcholine esterase preincubated for 10 mins followed by the addition of butyrylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 390.57, ALogP 4.74, HBA 4, HBD 0, PSA 42.01, QED 0.51
Compound (SMILES): COc1cccc(CCCCCCCCNCc2ccccc2OC)c1
InChIKey: KRXOCFVRVLIPMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse butyrylcholine esterase preincubated for 10 mins followed by the addition of butyrylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 355.52, ALogP 5.38, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1OC
InChIKey: CPIHZFXHCABWRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase preincubated for 10 mins followed by the addition of acetylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 383.58, ALogP 6.11, HBA 3, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1
InChIKey: TVAUKYVCQKTZTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse butyrylcholine esterase preincubated for 10 mins followed by the addition of butyrylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.55, ALogP 6.1, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa type opioid receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa type opioid receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa type opioid receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa type opioid receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu type opioid receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): Cc1ccc(CNC2=N[C@H](CO)[C@H](O)[C@H](O)C2)cc1
InChIKey: TULPLCQWQFNVQX-BZPMIXESSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 264.32, ALogP -0.03, HBA 5, HBD 4, PSA 85.08, QED 0.62
Compound (SMILES): CO[C@H]1C(NCc2ccc(C)cc2)=N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: FXSKLPRSARGBAE-ZOBORPQBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.35, ALogP -0.41, HBA 6, HBD 4, PSA 94.31, QED 0.61
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](O)C(NCc2ccc(C)cc2)=N[C@@H]1CO
InChIKey: CIETWNFOKCLVCF-SYQHCUMBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 294.35, ALogP -0.41, HBA 6, HBD 4, PSA 94.31, QED 0.61
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: OMSSRUBSGSKAFS-IPIAHOSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of 125I-labeled [Nle4,DPhe7]-alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells incubated for 40 mins by gamma counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1131.35
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: IKLKELALFPRDEI-NFVVVWSGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of 125I-labeled [Nle4,DPhe7]-alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells incubated for 40 mins by gamma counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1081.29
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccccc1
InChIKey: HHUFGVRUAGSDNE-XSWBTSGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 405.59, ALogP 4.82, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccc(F)c(F)c1
InChIKey: SZYFSDZGAIXDCZ-UIDYPRJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 441.57, ALogP 5.1, HBA 3, HBD 1, PSA 49.57, QED 0.68