lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(C#N)cc2)CC1
InChIKey: JFENQLAEOJPVHX-RYCFQHDISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 538.67, ALogP 4.74, HBA 4, HBD 1, PSA 76.44, QED 0.45
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(F)c2)CC1
InChIKey: FJEJFXRCQWIVHR-QVWWMRLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.65, ALogP 5.01, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(Cl)c2)CC1
InChIKey: ZUQVUNAHJSVZOQ-QVWWMRLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 548.1, ALogP 5.52, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C)c2)CC1
InChIKey: QLRCKWYTUWTCTQ-RYCFQHDISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 527.68, ALogP 5.18, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): COc1cccc([C@]2(C(=O)N(C)Cc3ccc(F)cc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)c1
InChIKey: FQEMDHREFPEUDV-QPQHGXMVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 543.68, ALogP 4.88, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)CC1
InChIKey: LUQLRZHZGXZFIB-GMCHKSTQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 581.65, ALogP 5.89, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C#N)c2)CC1
InChIKey: UFWKEBZNAVQKSE-RYCFQHDISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 538.67, ALogP 4.74, HBA 4, HBD 1, PSA 76.44, QED 0.45
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(F)c(F)c2)CC1
InChIKey: SEMQEWSTNNIGOV-XYFQYJLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 549.64, ALogP 5.15, HBA 3, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: ZJUHRABFWFINOC-XYFQYJLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 582.55, ALogP 6.18, HBA 3, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(C)c(C)c2)CC1
InChIKey: DWYWNTMREHRHJA-BFGHFXMOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 541.71, ALogP 5.49, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1
InChIKey: MBOZEPVQTIVTHO-VCTRWQRLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 557.67, ALogP 4.6, HBA 5, HBD 1, PSA 71.11, QED 0.44
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccs2)CC1
InChIKey: MWURBPZQZPKZBT-SETSBSEESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 519.69, ALogP 4.93, HBA 4, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccsc2)CC1
InChIKey: DKFYSGXKSHLFHS-FREGXXQWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.69, ALogP 4.93, HBA 4, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BAOSJUSHNIOEOW-QPQHGXMVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 578.58, ALogP 6.38, HBA 3, HBD 0, PSA 43.86, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(C(=O)N2CCCCC2)(c2ccccc2)CC1
InChIKey: GBSQCLVMGDMQSW-RYWJPUDZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 618.65, ALogP 6.96, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): COC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: VBDXBRZZLAHBSX-XYFQYJLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 580.56, ALogP 6.26, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CN(C)C(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: YHIOEKCQICQSMV-VCTRWQRLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 593.6, ALogP 6.17, HBA 3, HBD 1, PSA 55.89, QED 0.34
Compound (SMILES): CNC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BEUZUMJUVANYFS-XYFQYJLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 579.57, ALogP 5.83, HBA 3, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(NC(N)=O)(c2ccccc2)CC1
InChIKey: FYWXEKFVHHPBEC-VVFBEHOQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.55, ALogP 5.57, HBA 3, HBD 2, PSA 78.67, QED 0.38
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(c2ccccc2)(N(C)C(=O)C(N)=O)CC1
InChIKey: JMQSWRWZRVMVJM-OOOSNSGVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 607.58, ALogP 4.84, HBA 4, HBD 1, PSA 86.95, QED 0.37
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(NS(C)(=O)=O)(c2ccccc2)CC1
InChIKey: BKYRIMQMIWLUBG-SUYBVONHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 600.61, ALogP 5.45, HBA 4, HBD 1, PSA 69.72, QED 0.35
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(C(=O)CN2CCOCC2)CC1
InChIKey: JKFVPLUOUVZVCJ-MUAVYFROSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 577.53, ALogP 3.53, HBA 5, HBD 0, PSA 56.33, QED 0.48
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(CCN2CCOCC2)CC1
InChIKey: JIYYXPSDGFYLNN-PWUYWRBVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 563.55, ALogP 4, HBA 5, HBD 0, PSA 39.26, QED 0.46
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(CC(=O)N2CCCC2)CC1
InChIKey: NEGVUJAUKHMWJJ-MUAVYFROSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 561.53, ALogP 4.29, HBA 4, HBD 0, PSA 47.1, QED 0.48
Compound (SMILES): CN(C)C(=O)CCN1CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: UBLMHOGWPZTKCS-RBISFHTESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.52, ALogP 4.14, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(C(=O)CN2CCCCC2)CC1
InChIKey: HMEXUNLOTPELNZ-QABMSTFYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 575.56, ALogP 4.68, HBA 4, HBD 0, PSA 47.1, QED 0.46
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(C(=O)CN2CCCC2)CC1
InChIKey: ZMNUTVBTLNVDLP-MUAVYFROSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 561.53, ALogP 4.29, HBA 4, HBD 0, PSA 47.1, QED 0.48
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(S(=O)(=O)N(C)C)CC1
InChIKey: JEZKKPXWSVQUPH-NBGIEHNGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 557.52, ALogP 3.47, HBA 4, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: DTSKLLQMRMOGBR-WXVAWEFUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 583.56, ALogP 4.01, HBA 4, HBD 0, PSA 64.17, QED 0.47
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(C(=O)CN2CCCCCC2)CC1
InChIKey: AKTDKZICQYOPAE-VVFBEHOQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 589.58, ALogP 5.07, HBA 4, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CC(N2CCN(S(=O)(=O)N(C)C)CC2)C1
InChIKey: FFVBKVOXUHYWLQ-RBISFHTESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 612.6, ALogP 3.16, HBA 5, HBD 0, PSA 67.41, QED 0.44
Compound (SMILES): CCCNC[C@@H]1C[C@@]1(C(=O)N(C)Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HNTNQXKCVNBBOA-HTAPYJJXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.36, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(C)NC[C@@H]1C[C@@]1(C(=O)N(C)Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: MYIVAEGUZOXGEH-HTAPYJJXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.36, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1
InChIKey: CBLIFUWCRNPPNF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 525.01, ALogP 2.23, HBA 8, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CCCNC1
InChIKey: OFIRXPFRMYSMNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.125 nM (pChEMBL 9.899999618530273)
Descriptors: MW 568.08, ALogP 1.82, HBA 9, HBD 4, PSA 139.27, QED 0.26
Compound (SMILES): Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1Cl
InChIKey: RJTCCTFJKGHFMD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 446.34, ALogP 3.22, HBA 6, HBD 2, PSA 88.91, QED 0.55
Compound (SMILES): Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cccc(Cl)c1
InChIKey: BPKGPYPCFBYXRF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.89, ALogP 2.57, HBA 6, HBD 2, PSA 88.91, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
InChIKey: UULSIAGKVPYVIH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.92, ALogP 2.58, HBA 7, HBD 2, PSA 98.14, QED 0.53
Compound (SMILES): COc1ccc(C)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
InChIKey: CLUDSWWOOHMGEC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.5, ALogP 2.23, HBA 7, HBD 2, PSA 98.14, QED 0.55
Compound (SMILES): Cc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
InChIKey: DGCSOSQLSURUSC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.92, ALogP 2.88, HBA 6, HBD 2, PSA 88.91, QED 0.58
Compound (SMILES): COc1ccc(C#N)c(CNC(=O)Cn2c(C)cnc(NCCc3ccccn3)c2=O)c1
InChIKey: QKSDWHNZSWJVFI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.48, ALogP 1.8, HBA 8, HBD 2, PSA 121.93, QED 0.53
Compound (SMILES): Cc1ccc(C#N)c(CNC(=O)Cn2c(C)cnc(NCCc3ccccn3)c2=O)c1
InChIKey: AYGXURRXXZYKCX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 416.49, ALogP 2.1, HBA 7, HBD 2, PSA 112.7, QED 0.58
Compound (SMILES): CN1CCc2nc(C(=O)NCCCNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: DFFILTHBYHHFFR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 398.94, ALogP 2.4, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CN1CCc2nc(C(=O)N3CCC(NC(=O)c4ccc(Cl)s4)CC3)sc2C1
InChIKey: AAQXOTNIGNKXIK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 424.98, ALogP 2.88, HBA 6, HBD 1, PSA 65.54, QED 0.82
Compound (SMILES): CN1CCc2nc(C(=O)N3CCCC(CNC(=O)c4ccc(Cl)s4)C3)sc2C1
InChIKey: AQVYWNBOLPUAFC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 439.01, ALogP 3.13, HBA 6, HBD 1, PSA 65.54, QED 0.8
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: LMUFNFLXBDOGET-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 446.99, ALogP 4.03, HBA 6, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): CN1CCc2nc(C(=O)NCc3ccccc3NC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: OXQIEIPMAQNQEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 5675 nM (pChEMBL 5.25)
Descriptors: MW 446.99, ALogP 4.03, HBA 6, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: INAXYTDVPJZLNM-QWHCGFSZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.03, ALogP 3.56, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: INAXYTDVPJZLNM-CHWSQXEVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 453.03, ALogP 3.56, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ncccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: FBCFKJYCNWOJKB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.97, ALogP 3.42, HBA 7, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cnccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: IEFFPRFXSIHJIZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.97, ALogP 3.42, HBA 7, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccncc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: JJOVWNNPDXUVMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.97, ALogP 3.42, HBA 7, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cccnc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: VQKCQAUKCAASFZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.97, ALogP 3.42, HBA 7, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)cn3)sc2C1
InChIKey: KVRLJVLRGCJUNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 2476 nM (pChEMBL 5.610000133514404)
Descriptors: MW 441.94, ALogP 3.36, HBA 6, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)cc3)sc2C1
InChIKey: HIUBAQDTTOMPHN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 440.96, ALogP 3.97, HBA 5, HBD 2, PSA 74.33, QED 0.63
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cc(Cl)ccn3)sc2C1
InChIKey: ZCDCCJOGXXLQMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 4145 nM (pChEMBL 5.380000114440918)
Descriptors: MW 441.94, ALogP 3.36, HBA 6, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cccc(Cl)c3)sc2C1
InChIKey: MKTUUNDRJRAGAG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 1618 nM (pChEMBL 5.789999961853027)
Descriptors: MW 440.96, ALogP 3.97, HBA 5, HBD 2, PSA 74.33, QED 0.63
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cc(Cl)c[nH]3)sc2C1
InChIKey: YLJJYVNXARFFLX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 429.93, ALogP 3.29, HBA 5, HBD 3, PSA 90.12, QED 0.58
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)[nH]3)sc2C1
InChIKey: VFPXGDDIPBZISK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.93, ALogP 3.29, HBA 5, HBD 3, PSA 90.12, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12
InChIKey: WXYZREDHIRRZOA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.52, ALogP 4.85, HBA 7, HBD 1, PSA 98.29, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(F)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIKey: NIAOMAGQEARZHM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 631.75, ALogP 8.12, HBA 7, HBD 1, PSA 104.28, QED 0.18
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(CCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: SBFDWIONMIDBTI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 504.56, ALogP 6.45, HBA 5, HBD 0, PSA 56.3, QED 0.3
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(C#CCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: NWFOOLMGGLAOHF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 2172 nM (pChEMBL 5.659999847412109)
Descriptors: MW 500.52, ALogP 5.87, HBA 5, HBD 0, PSA 56.3, QED 0.33
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(C(=O)CCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: PNKGLAMXBOQUHR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 2053 nM (pChEMBL 5.690000057220459)
Descriptors: MW 518.54, ALogP 6.09, HBA 6, HBD 0, PSA 73.37, QED 0.29
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(CC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: XYFKIUYEPWNNKY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 5741 nM (pChEMBL 5.239999771118164)
Descriptors: MW 518.54, ALogP 5.63, HBA 6, HBD 0, PSA 73.37, QED 0.33
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: LXOWGPYXCUXQFY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 4029 nM (pChEMBL 5.389999866485596)
Descriptors: MW 490.49, ALogP 5.66, HBA 5, HBD 0, PSA 73.37, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(OCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: ZAYXSKSTZNDSGM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 4554 nM (pChEMBL 5.340000152587891)
Descriptors: MW 492.5, ALogP 5.85, HBA 6, HBD 0, PSA 65.53, QED 0.35
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(C(O)CCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: FOYBKQDGIVBTPS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 2249 nM (pChEMBL 5.650000095367432)
Descriptors: MW 520.56, ALogP 5.94, HBA 6, HBD 1, PSA 76.53, QED 0.34
Compound (SMILES): Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(F)(F)F
InChIKey: RXMXTBQDOYSCNX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 509.92, ALogP 3.51, HBA 7, HBD 2, PSA 98.14, QED 0.43
Compound (SMILES): Cc1ccc(OCC(F)(F)F)c(CNC(=O)Cn2c(C)cnc(NCCc3ccccn3)c2=O)c1
InChIKey: BFPAQBUQTXJEIL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 489.5, ALogP 3.17, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCC2CCCCN2)c1=O
InChIKey: YWBPBWLMDWEHQT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 447.97, ALogP 2.47, HBA 7, HBD 3, PSA 97.28, QED 0.55
Compound (SMILES): Cc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCC2CCCCN2)c1=O
InChIKey: QPVDDCPBGLIHMP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 431.97, ALogP 2.77, HBA 6, HBD 3, PSA 88.05, QED 0.6
Compound (SMILES): COc1ccc(C#N)c(CNC(=O)Cn2c(C)cnc(NCCC3CCCCN3)c2=O)c1
InChIKey: KXXGEMMFTCAYTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.53, ALogP 1.69, HBA 8, HBD 3, PSA 121.07, QED 0.54
Compound (SMILES): COc1ccc(C#N)c(CNC(=O)Cn2c(Cl)cnc(NCCc3cccc[n+]3[O-])c2=O)c1
InChIKey: YIWCWBDXPMBXBB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 468.9, ALogP 1.38, HBA 8, HBD 2, PSA 135.98, QED 0.36
Compound (SMILES): Cc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O
InChIKey: DHXYHNYIDPQDOE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.34, ALogP 2.46, HBA 6, HBD 2, PSA 102.96, QED 0.4
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1Cl
InChIKey: VDLGOGRHJDRJDA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 482.76, ALogP 2.81, HBA 6, HBD 2, PSA 102.96, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O
InChIKey: SQXKUYCIGDAPCU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 478.34, ALogP 2.16, HBA 7, HBD 2, PSA 112.19, QED 0.36
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1OCC(F)(F)F
InChIKey: HLANTMDITQKBND-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 546.33, ALogP 3.1, HBA 7, HBD 2, PSA 112.19, QED 0.3
Compound (SMILES): COc1ccc(C#N)c(CNC(=O)Cn2c(Cl)cnc(NCCc3ccccn3)c2=O)c1
InChIKey: LNXXDUCQSUIZRL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 452.9, ALogP 2.14, HBA 8, HBD 2, PSA 121.93, QED 0.51
Compound (SMILES): Cc1cc(OCCc2nc[nH]c2C)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: FSUNXNHRKVICQU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 371.53, ALogP 4.4, HBA 3, HBD 1, PSA 58.22, QED 0.71
Compound (SMILES): Cc1cc(OCC(F)(F)c2cc(C)ccn2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: BFIRMQAPQFMCRG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 418.53, ALogP 5.62, HBA 3, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): Cc1cc(OCCc2ccccc2CN)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: HNKAZISKADFGRM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 396.58, ALogP 4.83, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1CCOc1cc(C)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: GYUCYXNOZKZDRU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 432, ALogP 6.03, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): Cc1cc(OCCc2ccccc2-n2cnnn2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: RSLTUGKWBWSUNX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 435.57, ALogP 4.35, HBA 6, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): Cc1cc(OCCc2cc(Cl)ccc2-n2cncn2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: LLRCBEXAOHJQHU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 469.03, ALogP 5.6, HBA 5, HBD 0, PSA 60.25, QED 0.39
Compound (SMILES): COC(=O)COc1ccc(Cl)cc1CCOc1cc(C)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: JCOYICOWNXQLOH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 490.04, ALogP 5.58, HBA 5, HBD 0, PSA 65.07, QED 0.36
Compound (SMILES): Cc1cc(OCCc2cc(Cl)ccc2OCC(=O)NC2CCCNC2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: YSVQVPYNHZXRGR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 558.16, ALogP 5.27, HBA 5, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NCc2cc(Cl)ccc2CN)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: KSFQRZNIHNEUEG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 444.02, ALogP 4.79, HBA 3, HBD 2, PSA 75.43, QED 0.58
Compound (SMILES): Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cncn2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: XHTYFIWUHWKHHP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.03, ALogP 4.91, HBA 5, HBD 1, PSA 80.12, QED 0.47
Compound (SMILES): Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: UCFKGQMFQFFVQN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 483.02, ALogP 4.31, HBA 6, HBD 1, PSA 93.01, QED 0.49
Compound (SMILES): Cc1cc(C(=O)NCc2ccccc2-n2cnnn2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIKey: ZEFMCROMDNBSOE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.57, ALogP 3.65, HBA 6, HBD 1, PSA 93.01, QED 0.54
Compound (SMILES): Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2cnccc2N(C)C)c1
InChIKey: KDBFNHMKECCCDH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 447.93, ALogP 3.68, HBA 7, HBD 1, PSA 88.83, QED 0.48
Compound (SMILES): CC(=O)c1ccncc1-c1cc(C)cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1
InChIKey: VJYSXERSWZDZAS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.9, ALogP 3.82, HBA 7, HBD 1, PSA 102.66, QED 0.45
Compound (SMILES): Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2cnccc2C(C)C)c1
InChIKey: FFXVJSOCLYZERO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 446.94, ALogP 4.74, HBA 6, HBD 1, PSA 85.59, QED 0.46
Compound (SMILES): Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2c[n+]([O-])ccc2C(C)C)c1
InChIKey: BDNRJMQDEFQFPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 462.94, ALogP 3.98, HBA 6, HBD 1, PSA 99.64, QED 0.34
Compound (SMILES): Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(C2CNCCC2CC(C)C)c1
InChIKey: UOINQQVOVCJELJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 467.02, ALogP 4.29, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): Cc1cc(NC2CCCCC2)cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1
InChIKey: UAOUFXRAVCETFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 424.94, ALogP 4.3, HBA 6, HBD 2, PSA 84.73, QED 0.62
Compound (SMILES): CC(=O)N(c1cc(C)cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1)C1CCCCC1
InChIKey: MJDPWIRJSUHECM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 466.97, ALogP 4.24, HBA 6, HBD 1, PSA 93.01, QED 0.59
Compound (SMILES): Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(C2CCCCC2)S(C)(=O)=O)c1
InChIKey: VRJSKXBQMBPFFF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 503.03, ALogP 3.65, HBA 7, HBD 1, PSA 110.08, QED 0.53
Compound (SMILES): Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(CCN)C2CCCCC2)c1
InChIKey: XOBWJSMTNURFSY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 468.01, ALogP 3.65, HBA 7, HBD 2, PSA 101.96, QED 0.52
Compound (SMILES): Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(C2CCCC2)S(C)(=O)=O)c1
InChIKey: HFTLZNIOMKKSLJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 489, ALogP 3.26, HBA 7, HBD 1, PSA 110.08, QED 0.55
Compound (SMILES): CN1CCOc2cc(C#Cc3ccccc3)cnc21
InChIKey: VUXRDOLWLFPPTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 250.3, ALogP 2.31, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): O=C1NC(=O)c2cc(C#Cc3ccccc3)ccc21
InChIKey: RTUKPSOCDCOAMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 247.25, ALogP 1.97, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1COc2cc(C#Cc3ccccc3)ccc21
InChIKey: APIWERDIKNFDLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 234.25, ALogP 2.66, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): O=C1CCOc2nc(C#Cc3ccccc3)ccc21
InChIKey: PTFPDJNGFQEXOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 249.27, ALogP 2.45, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): O=c1ccnc2cc(C#Cc3ccccc3)ccn12
InChIKey: BQUMEJOETXDKQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 246.27, ALogP 2.09, HBA 3, HBD 0, PSA 34.37, QED 0.57
Compound (SMILES): O=C1CCc2cc(C#Cc3ccccc3)ccc21
InChIKey: ZQWSANGUYJQYAT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 232.28, ALogP 3.22, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): O=C1CCCc2cc(C#Cc3ccccc3)ccc21
InChIKey: LKAKPGPUSCLZCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 246.31, ALogP 3.61, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): O=C1CCOc2cc(C#Cc3ccccc3)ccc21
InChIKey: DEJKPJRVYDIZTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 248.28, ALogP 3.05, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): O=c1ccoc2cc(C#Cc3ccccc3)ccc12
InChIKey: FOSUVWYBRCAGAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 246.26, ALogP 3.19, HBA 2, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): O=C1NCc2cc(C#Cc3ccccc3)ccc21
InChIKey: CMSWIWJBEZTKAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 233.27, ALogP 2.33, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): O=C1NCCc2cc(C#Cc3ccccc3)ccc21
InChIKey: BOVJHNHRQNCDEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 247.3, ALogP 2.37, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=c1[nH]ccc2cc(C#Cc3ccccc3)ccc12
InChIKey: KPQINVQRCIJTEX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 245.28, ALogP 2.93, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): CN(C)c1ncc(C#Cc2ccccc2)cn1
InChIKey: YTDMQNNCSBQOAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 223.28, ALogP 1.94, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): CN(C)c1ncc(/C=C/c2ccccc2)cn1
InChIKey: JHGOGVWVJGHTTP-CMDGGOBGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 225.29, ALogP 2.71, HBA 3, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): CN(C)c1ccc(C#Cc2ccccc2)nn1
InChIKey: QWLJKVDIAITQQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 223.28, ALogP 1.94, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): C(#Cc1cnc2c(c1)CCN2)c1ccccc1
InChIKey: XKYNWQQXPNSPBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 220.28, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): CN1CCc2cc(C#Cc3ccccc3)cnc21
InChIKey: RTSSGJFEKPAXIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 234.3, ALogP 2.47, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Cn1cnc2cc(C#Cc3ccccc3)ccc21
InChIKey: JJUFSGIIQIFBBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 232.29, ALogP 2.97, HBA 2, HBD 0, PSA 17.82, QED 0.54
Compound (SMILES): Cn1cnc2cc(C#Cc3ccccc3)cnc21
InChIKey: GOZOOQBAFUIOQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 233.27, ALogP 2.37, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): Cn1cnc2cc(OC(=O)c3ccccc3)cnc21
InChIKey: KAEOHXDNBGUDHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 253.26, ALogP 2.19, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): CC(C)c1cc(C#Cc2ccccc2)on1
InChIKey: FGSFBIFPVGSOAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 211.26, ALogP 3.2, HBA 2, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): CN1CCOc2nc(C#Cc3ccccc3)ccc21
InChIKey: YAJOQWSFSHQIJQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 250.3, ALogP 2.31, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): C(#Cc1cnc2c(c1)OCCN2)c1ccccc1
InChIKey: MXERUOIYGDQKKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 236.27, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.71