lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1
InChIKey: QXSLAVWJMVTSLE-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.57, ALogP 2.85, HBA 9, HBD 1, PSA 119.17, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21
InChIKey: GHICRWADWFXKES-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 3.56, HBA 8, HBD 1, PSA 105.76, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIKey: VXTXSTJYACXQSO-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 3.56, HBA 8, HBD 1, PSA 105.76, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: UPFZENKKNLKTHW-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.59, ALogP 3.26, HBA 9, HBD 1, PSA 118.65, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c21
InChIKey: DURXEMJVQNKBAN-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.57, ALogP 2.95, HBA 9, HBD 1, PSA 118.65, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21
InChIKey: SOMLHLZQJOODND-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.5, HBA 7, HBD 1, PSA 92.87, QED 0.85
Compound (SMILES): N#Cc1c(N2CCCNCC2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIKey: RUVZAHOBWRUUDV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 3.51, HBA 8, HBD 1, PSA 91.77, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIKey: PIBUAFSPPCOZOO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 3.43, HBA 8, HBD 1, PSA 91.77, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIKey: IODVMCDOTSDYIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 2.49, HBA 8, HBD 1, PSA 91.77, QED 0.48
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: JQITYJFVVIMJBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.55, ALogP 2.19, HBA 9, HBD 1, PSA 104.66, QED 0.46
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c21
InChIKey: AXXAQAKCIIGJEY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 1.88, HBA 9, HBD 1, PSA 104.66, QED 0.47
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc(N)n3)cc2)c1
InChIKey: UOJBZXDYIJDUAP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 390.45, ALogP 3.51, HBA 5, HBD 4, PSA 122.03, QED 0.53
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccncc3)cc2)c1
InChIKey: WJTBCUZNVGPRTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.44, ALogP 4.53, HBA 3, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5[nH]cnc45)cc3)cc2)cc1
InChIKey: FEDMEJWMCJAMHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.47, ALogP 5.81, HBA 4, HBD 3, PSA 106.49, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2ccc(O)cc2)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: CRKUAQPSVMLAMQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.46, ALogP 5.64, HBA 4, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): Nc1ccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5[nH]cnc45)cc3)cc2)cc1
InChIKey: XWIQRYXCWXJXRA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.48, ALogP 5.52, HBA 4, HBD 4, PSA 108.72, QED 0.29
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5[nH]cnc45)cc3)cc2)c1
InChIKey: JGCVYORJEGYXGO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 435.49, ALogP 5.94, HBA 4, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): O=C(Nc1ccc(-c2cccc3ccccc23)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: FEXVVARRVIVWEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.52, ALogP 7.09, HBA 3, HBD 3, PSA 82.7, QED 0.27
Compound (SMILES): O=C(Nc1ccc(-c2cccnc2)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: JEFLAXCYXPNMCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.45, ALogP 5.33, HBA 4, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: ZAHXGOCQYQTQGH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.45, ALogP 5.33, HBA 4, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): O=C(NCc1ccc(F)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: RQYBGHZNFDAJIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.38, ALogP 4.09, HBA 3, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): O=C(NCc1ccc(Br)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: DPZQITNCJMQOKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.29, ALogP 4.71, HBA 3, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): CCCOc1sc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c(C)c1Br
InChIKey: UAGMQELKQICEOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 451.43, ALogP 5.09, HBA 4, HBD 1, PSA 55.56, QED 0.67
Compound (SMILES): CCCOc1sc(C(=O)N2[C@H]3CC[C@H]2CC(c2cc(CN)ccc2F)C3)c(C)c1Br
InChIKey: SZKGHXMOYDKXPX-IRXDYDNUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 495.46, ALogP 5.76, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): Clc1cc(Cl)cc(C2OC3(CCN(Cc4cc5ccccc5o4)CC3)c3ccccc32)c1
InChIKey: VHTTWMMNAVRJFP-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 464.39, ALogP 7.35, HBA 3, HBD 0, PSA 25.61, QED 0.32
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)cc1
InChIKey: YNPVBCBDMGLBTR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 508.37, ALogP 7.5, HBA 3, HBD 0, PSA 21.7, QED 0.36
Compound (SMILES): Fc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)nc1
InChIKey: LYFUBTNYDVCHTK-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.35, ALogP 6.14, HBA 3, HBD 0, PSA 25.36, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)nc1
InChIKey: ITTNKFJZJUZWPS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 493.36, ALogP 7.02, HBA 3, HBD 0, PSA 25.36, QED 0.39
Compound (SMILES): Clc1cc(Cl)cc(C2OC3(CCN(Cc4ccc(N5CCCC5)cn4)CC3)c3ccccc32)c1
InChIKey: YKWZJIOFOCPFMX-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 494.47, ALogP 6.6, HBA 4, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc(CN3CCC4(CC3)OC(c3cc(Cl)cc(Cl)c3)c3ccccc34)nc2)cn1
InChIKey: HJYIIXLZZZMLKU-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 505.45, ALogP 6.4, HBA 5, HBD 0, PSA 43.18, QED 0.32
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2cccnc23)cc1
InChIKey: LKCGVBONYVRCLD-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 509.36, ALogP 6.9, HBA 4, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccncc23)cc1
InChIKey: HQSUPEKUWPDHCM-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 509.36, ALogP 6.9, HBA 4, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2cnccc23)cc1
InChIKey: UZOKWTAIZMGZBS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 509.36, ALogP 6.9, HBA 4, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ncccc23)cc1
InChIKey: YEDVQMXBJGPGIO-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 509.36, ALogP 6.9, HBA 4, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)ccn2)c2ccccc23)cc1
InChIKey: LFFCKQUVNSOFQR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 474.91, ALogP 6.24, HBA 4, HBD 0, PSA 34.59, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccc(Cl)cn2)c2ccccc23)cc1
InChIKey: WOZKQSJEEDBCPZ-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 474.91, ALogP 6.24, HBA 4, HBD 0, PSA 34.59, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccn2)c2ccccc23)cc1
InChIKey: JAPIDKMATJUVAF-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 440.47, ALogP 5.59, HBA 4, HBD 0, PSA 34.59, QED 0.53
Compound (SMILES): [O-][n+]1ccc(Cl)cc1C1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc21
InChIKey: ZZLWRNKWIAOSML-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 490.91, ALogP 5.48, HBA 4, HBD 0, PSA 48.64, QED 0.36
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)ccn2)c2cccnc23)cc1
InChIKey: QJAHKJMEFFSZQQ-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 475.9, ALogP 5.64, HBA 5, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1ccccc12
InChIKey: UMTQBBVFVBRUPB-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.92, ALogP 5.44, HBA 4, HBD 0, PSA 38.25, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: AXYFDQZWQQKJKV-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 559.39, ALogP 6.09, HBA 5, HBD 0, PSA 68.73, QED 0.39
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1cccnc12
InChIKey: MUMDCFHGPZGRLJ-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 424.91, ALogP 4.84, HBA 5, HBD 0, PSA 51.14, QED 0.6
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: BETJLGYOGFLSBM-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 458.36, ALogP 6.09, HBA 4, HBD 0, PSA 38.25, QED 0.48
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12
InChIKey: WGLYTPBNDLNJIS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 457.38, ALogP 6.7, HBA 3, HBD 0, PSA 25.36, QED 0.44
Compound (SMILES): OCC(c1ccccc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: AVTPDXSBHVFETK-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.39, ALogP 5.53, HBA 4, HBD 1, PSA 45.59, QED 0.56
Compound (SMILES): CC(C)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1cccnc12
InChIKey: YOXWNCRWJMZYKR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 503.95, ALogP 6.37, HBA 5, HBD 0, PSA 47.48, QED 0.41
Compound (SMILES): CC(C)(O)C(c1ccccc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: XJMQOWXJYZSINU-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 483.44, ALogP 6.31, HBA 4, HBD 1, PSA 45.59, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc[n+]1[O-])c1ccccc12
InChIKey: VJAJKRJVJUWJBI-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 525.94, ALogP 4.19, HBA 5, HBD 0, PSA 86.44, QED 0.38
Compound (SMILES): CCCC(=O)N1N=C(c2cc(OC)ccc2N)SC1(C)C
InChIKey: CDPSIERHFOPBOB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS assessed as conversion of L-[3H]arginine to L-[3H]-citrulline after 30 mins by scintillation counting
Measurement: IC50 = 29560 nM (pChEMBL 4.53000020980835)
Descriptors: MW 307.42, ALogP 3.05, HBA 5, HBD 1, PSA 67.92, QED 0.87
Compound (SMILES): COc1ccc(N)c(C2=NN(C(=O)C3CC3)C(C)(C)S2)c1
InChIKey: PVRLRBBUKIBHIR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS assessed as conversion of L-[3H]arginine to L-[3H]-citrulline after 30 mins by scintillation counting
Measurement: IC50 = 41020 nM (pChEMBL 4.389999866485596)
Descriptors: MW 305.4, ALogP 2.66, HBA 5, HBD 1, PSA 67.92, QED 0.87
Compound (SMILES): COc1ccc(N)c(C2=NN(C(=O)C3CCCCC3)C(C)(C)S2)c1
InChIKey: SJXRBRBLZIUUTJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS assessed as conversion of L-[3H]arginine to L-[3H]-citrulline after 30 mins by scintillation counting
Measurement: IC50 = 21880 nM (pChEMBL 4.659999847412109)
Descriptors: MW 347.48, ALogP 3.83, HBA 5, HBD 1, PSA 67.92, QED 0.84
Compound (SMILES): CC1(C)SC(c2ccccc2N)=NN1C(=O)C1CC1
InChIKey: RPZUJDRAXJXDOI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS assessed as conversion of L-[3H]arginine to L-[3H]-citrulline after 30 mins by scintillation counting
Measurement: IC50 = 33960 nM (pChEMBL 4.46999979019165)
Descriptors: MW 275.38, ALogP 2.65, HBA 4, HBD 1, PSA 58.69, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: AKAKGASYSHTKEO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 551.45, ALogP 5.74, HBA 5, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: IWYDXTFMQZKWDQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: JFAAIPMIDGMKNH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: RCNPFBDHHONVRW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: YYOSPYIXDNDOEH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2c(Cl)cccc2Cl)c1
InChIKey: IIMAFQLKHKJWMF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: UVPLLAVUYALVGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 615.03, ALogP 6.12, HBA 6, HBD 3, PSA 131.03, QED 0.21
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2C)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: QTTQVVPQPYFLLC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.48, ALogP 6.05, HBA 5, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MOJPFLPUPQZUFD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 585.89, ALogP 6.4, HBA 5, HBD 3, PSA 121.8, QED 0.22
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: FQUHAMWNANFROK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 569.44, ALogP 5.88, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2C#N)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: STADHDDPEVIIQA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 576.46, ALogP 5.62, HBA 6, HBD 3, PSA 145.59, QED 0.25
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KRRFOAWRAATFFZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 587.43, ALogP 6.02, HBA 5, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: NAKQTJSHKSEEQR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 569.85, ALogP 5.76, HBA 5, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: YGOCLTXYZSTXHU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 583.88, ALogP 6.15, HBA 5, HBD 3, PSA 121.8, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: BVORWLMAZDPJPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 585.89, ALogP 6.4, HBA 5, HBD 3, PSA 121.8, QED 0.28
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCC2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: KBLSMGVSEBPDRB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 613.01, ALogP 5.87, HBA 6, HBD 3, PSA 131.03, QED 0.26
Compound (SMILES): O=C(O)Cc1cc(F)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1F
InChIKey: UCKWRRLSRUPSII-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 618.96, ALogP 6.14, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): O=C(O)Cc1cc(F)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)cc1F
InChIKey: VUCPPLVKXKRPGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 634.96, ALogP 6.02, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)cc1F
InChIKey: KDAJEVLUTHBUOM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 651.42, ALogP 6.53, HBA 6, HBD 3, PSA 131.03, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)c1
InChIKey: MHMBCAVCBHRSAH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 653.43, ALogP 6.78, HBA 6, HBD 3, PSA 131.03, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)COP(=O)(O)O)n2C)cc1
InChIKey: SFFJDCSCTWIGSG-OAQYLSRUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.46, ALogP 3.3, HBA 5, HBD 3, PSA 114.78, QED 0.38
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QIDZXVBZLXREST-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated BODIPY-labeled cholesteryl ester transfer after 45 mins by FRET analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 605.5, ALogP 9.24, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1=O
InChIKey: BZUZYNFRONCFPJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated BODIPY-labeled cholesteryl ester transfer after 45 mins by FRET analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 605.5, ALogP 9.24, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C[C@H](c2ccccc2)OC1=O
InChIKey: CQAFQHKYXAZWLX-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated BODIPY-labeled cholesteryl ester transfer after 45 mins by FRET analysis
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 469.5, ALogP 7.2, HBA 3, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C[C@@H](c2ccccc2)OC1=O
InChIKey: CQAFQHKYXAZWLX-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated BODIPY-labeled cholesteryl ester transfer after 45 mins by FRET analysis
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 469.5, ALogP 7.2, HBA 3, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: ONSIDLDWWHNRMC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated BODIPY-labeled cholesteryl ester transfer after 45 mins by FRET analysis
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 471.52, ALogP 7.27, HBA 3, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3Cc3ccccc3)n(C)c2=O)c1
InChIKey: YSWYESAJMAXMOW-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.6, ALogP 2.24, HBA 10, HBD 1, PSA 128.28, QED 0.37
Compound (SMILES): Cn1c(=O)n(Cc2nccc3ccccc23)c(=O)c2c1c(C#N)c(N1CCC[C@H](N)C1)n2Cc1ccccc1
InChIKey: UBKXEHHBQTWHJR-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.61, ALogP 2.95, HBA 9, HBD 1, PSA 114.87, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(c(C#N)c(N3CCC[C@H](N)C3)n2Cc2ccccc2)n(C)c1=O
InChIKey: MYVRYELIXRBEEQ-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 0.89, HBA 8, HBD 1, PSA 101.98, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3CC=C(C)C)n(C)c2=O)c1
InChIKey: KRMBZIKXHYHITN-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 2.16, HBA 10, HBD 1, PSA 128.28, QED 0.39
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: HGHVKBWSAOTJGC-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 2.86, HBA 9, HBD 1, PSA 114.87, QED 0.42
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: BJBOAPYAMPEKGS-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.62, ALogP 2.57, HBA 10, HBD 1, PSA 127.76, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1cnc3ccccc3n1)c(=O)n2C
InChIKey: KOTAQXKIRQIPRZ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.59, ALogP 2.26, HBA 10, HBD 1, PSA 127.76, QED 0.42
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1ncccc1C#N)c(=O)n2C
InChIKey: LDQKRHYWUXCKBV-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 1.58, HBA 10, HBD 1, PSA 138.66, QED 0.56
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(CC(=O)c1cccc(OC)c1)c(=O)n2C
InChIKey: BGXXKJRUEAILQH-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.55, ALogP 1.22, HBA 10, HBD 1, PSA 128.28, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: QDWVYWLIOJQOLX-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 1.92, HBA 9, HBD 1, PSA 114.87, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: ZGNHGOQLJZXXLI-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.58, ALogP 1.62, HBA 10, HBD 1, PSA 127.76, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: ZGNHGOQLJZXXLI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.58, ALogP 1.62, HBA 10, HBD 1, PSA 127.76, QED 0.43
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCCNCC4)n3CC=C(C)C)n(C)c2=O)c1
InChIKey: UHCGBYNFQULPRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 2.03, HBA 10, HBD 1, PSA 114.29, QED 0.39
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: TYCXZEWCOHIARO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 2.74, HBA 9, HBD 1, PSA 100.88, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: BDGAXEZYOOOOBQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.62, ALogP 2.44, HBA 10, HBD 1, PSA 113.77, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1cn3ccccc3n1)c(=O)n2C
InChIKey: JQSFOIUVRSFMQS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 1.84, HBA 10, HBD 1, PSA 105.29, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C
InChIKey: KTVXOJMKMNUCCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.61, ALogP 2.61, HBA 10, HBD 1, PSA 124.67, QED 0.4
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1c(C#N)cnc3ccccc13)c(=O)n2C
InChIKey: PARCWEQRCVIVGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.61, ALogP 2.61, HBA 10, HBD 1, PSA 124.67, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: NQNTUCLHZLYJJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 1.79, HBA 9, HBD 1, PSA 100.88, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: LKZHWTSAWACQKX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.58, ALogP 1.5, HBA 10, HBD 1, PSA 113.77, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1c(C#N)cnc3ccccc13)c(=O)n2C
InChIKey: WFBDTIOQYJHWJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 1.66, HBA 10, HBD 1, PSA 124.67, QED 0.42
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1CCNC[C@H]1c1ccccc1
InChIKey: GKSQDEZTFBLUHC-MOPGFXCFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 444.42, ALogP 5.08, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CCNC[C@H]1c1ccccc1.Cl
InChIKey: AVESYTGPPLSEGU-HLRBRJAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 444.42, ALogP 5.08, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CC(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: LLLBSBOCJOVWQT-RTWAWAEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 486.46, ALogP 5.33, HBA 2, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CC(=O)N1CC[C@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: LLLBSBOCJOVWQT-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 486.46, ALogP 5.33, HBA 2, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CC(=O)NCC(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: XPWWPOWERDNVHK-YADHBBJMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.51, ALogP 4.45, HBA 3, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1
InChIKey: SDDBLBQPFQWQTQ-FTJBHMTQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 597.6, ALogP 5.57, HBA 3, HBD 0, PSA 60.93, QED 0.42
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@H](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1
InChIKey: NCDMNHIASQLMMD-RPBOFIJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 583.57, ALogP 5.23, HBA 3, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CCC(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=C(c3ccccc3)C2)CC1
InChIKey: QCXRHXGAIJKWLX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 595.58, ALogP 5.63, HBA 3, HBD 0, PSA 60.93, QED 0.42
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(C)cc3)C2)CC1
InChIKey: LHVRBAGCDPIRRT-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 611.63, ALogP 5.88, HBA 3, HBD 0, PSA 60.93, QED 0.4
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3cccc(C)c3)C2)CC1
InChIKey: OXJUZTACUSEKPM-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 611.63, ALogP 5.88, HBA 3, HBD 0, PSA 60.93, QED 0.4
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3C)C2)CC1
InChIKey: KVHRINXGSHANGC-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 611.63, ALogP 5.88, HBA 3, HBD 0, PSA 60.93, QED 0.4
Compound (SMILES): CCc1ccccc1[C@H]1CN(C(=O)C2CCN(C(C)=O)CC2)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PRKDQTJNJVWZST-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 625.65, ALogP 6.14, HBA 3, HBD 0, PSA 60.93, QED 0.36
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3C(C)C)C2)CC1
InChIKey: WMSPIQBQSSMIDU-URLMMPGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 639.68, ALogP 6.7, HBA 3, HBD 0, PSA 60.93, QED 0.33
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)CC1
InChIKey: XYYBIGZRYVVKHM-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 615.59, ALogP 5.71, HBA 3, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: SIHCCJJWSBAMTD-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 629.62, ALogP 6.02, HBA 3, HBD 0, PSA 60.93, QED 0.38
Compound (SMILES): CC(=O)NCC(=O)N1CC[C@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIKey: LZKSSKWSKNLYAF-XZOQPEGZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 575.53, ALogP 4.9, HBA 3, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): CNC(=O)N1CC[C@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIKey: WYRVPBJYGNHDQS-LEWJYISDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 533.49, ALogP 5.58, HBA 2, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CN(C(N)=O)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ALFJIXABJRNKLR-VQTJNVASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 519.46, ALogP 5.31, HBA 2, HBD 1, PSA 66.64, QED 0.56