lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AUZOWJWJFBLPNO-HJOGWXRNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 682.86, ALogP -1.26, HBA 8, HBD 13, PSA 290.07, QED 0.03
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: VGIHFFCRMFMXDJ-ITAOHFDISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 680.81, ALogP -1.81, HBA 8, HBD 13, PSA 310.3, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: KCKQLYSYMKXATG-QKDODKLFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 716.85, ALogP -1.22, HBA 8, HBD 13, PSA 318.75, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: DVYAIKJCMQONDR-CPCREDONSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 765.92, ALogP 0.53, HBA 7, HBD 13, PSA 305.86, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: IGNVTEYUMOULHZ-GSDHBNRESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 710.91, ALogP -0.44, HBA 8, HBD 12, PSA 290.07, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CQNSCQPENMAOOH-QKDODKLFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 692.87, ALogP -0.14, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: DXMOBRIXZRCJDH-SDHOMARFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 707.84, ALogP -1.92, HBA 8, HBD 13, PSA 333.16, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ZPMVFWVXSWAFFY-IGKWTDBASA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 650.79, ALogP -1.17, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: WAZIGGVXUVUOOW-HJOGWXRNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 693.81, ALogP -2.31, HBA 8, HBD 13, PSA 333.16, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: HGWFSVLMMFIEDI-HJOGWXRNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 666.79, ALogP -2.2, HBA 8, HBD 13, PSA 310.3, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UVWCKWRKMTWVNX-GSDHBNRESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 676.83, ALogP -0.68, HBA 7, HBD 11, PSA 281.28, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: IWQLDALLDIXJHA-GOTSBHOMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 636.76, ALogP -1.56, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: SYBYGCGBMWRWGF-SDHOMARFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 708.82, ALogP -1.32, HBA 8, HBD 13, PSA 327.37, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QPRNXNANWARQSW-HJOGWXRNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 694.8, ALogP -1.71, HBA 8, HBD 13, PSA 327.37, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CWGUDZIJSOHDOQ-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 650.83, ALogP 0.33, HBA 7, HBD 10, PSA 254.19, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CKHDGGZQLGNMKG-KLJDGLGGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 679.83, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CYBHHZKAFLKHFE-BVPJJHLOSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 784.96, ALogP 2.3, HBA 8, HBD 10, PSA 266.5, QED 0.04
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YGMAIAXBJLVVLI-OHSXHVKISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 678.84, ALogP -0.53, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ZPMVFWVXSWAFFY-YGOYIFOWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 650.79, ALogP -1.17, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YGMAIAXBJLVVLI-WEWMWRJBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 678.84, ALogP -0.53, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: WFTWIALTOUOLBM-WEWMWRJBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 678.84, ALogP -0.53, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: HLJULBQLHBDKQC-IRXDYDNUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.56, ALogP -0.5, HBA 5, HBD 8, PSA 199.07, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)O
InChIKey: DNNZOASBXRUJOV-CABCVRRESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 448.53, ALogP -1.19, HBA 5, HBD 9, PSA 219.3, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: KAIAEKKJOOHUNI-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 692.87, ALogP -0.19, HBA 7, HBD 11, PSA 281.28, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UHILVQSDCZPVAG-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 650.83, ALogP 0.33, HBA 7, HBD 10, PSA 254.19, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RZQYFYSKAMJUAA-SDHOMARFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 637.79, ALogP -1.37, HBA 8, HBD 11, PSA 280.21, QED 0.05
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DLTVVRXWOBVXKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: WWYBLKJQTZEQJI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: MNTCOTRECJTQGA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: SNUWMFKTNXRPDM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: KMEOYPGTFKFRIU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: BUUSMCXWJODWGQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: AWEMWUWHNYCICC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: IQSQCPMGGRPOBO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: HZAPYSMRYZAAMC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: PFIMMJZGVMTLHR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RIUNQSHAGGLFPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: ISXXEQSWBNIUKX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(O[C@H]4CCOC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: QSRAFHYPMDCEPG-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 590.69, ALogP 2.82, HBA 10, HBD 2, PSA 134.28, QED 0.36
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN4CCCCC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AKFJKRXXJVIFOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.66, ALogP 3.24, HBA 9, HBD 3, PSA 133.84, QED 0.36
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: DHEJWIJAJGWEQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 534.62, ALogP 2.66, HBA 9, HBD 2, PSA 125.05, QED 0.43
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: MPVZERIWUAYICQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 520.59, ALogP 2.32, HBA 9, HBD 3, PSA 133.84, QED 0.39
Compound (SMILES): CNCCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BSEOICSDTQOYIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.59, ALogP 2.32, HBA 9, HBD 3, PSA 133.84, QED 0.39
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: MGQDDAHTGNTYQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 532.61, ALogP 2.42, HBA 9, HBD 2, PSA 125.05, QED 0.49
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCNC(C)(C)C4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: WKNDGMHLNPGXII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 546.63, ALogP 2.85, HBA 9, HBD 3, PSA 133.84, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(OC5COC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: GWUBKHKZPMKGGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 574.64, ALogP 2.18, HBA 10, HBD 2, PSA 134.28, QED 0.43
Compound (SMILES): CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: XJPHXYLUBXRUNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 560.66, ALogP 3.19, HBA 9, HBD 2, PSA 125.05, QED 0.45
Compound (SMILES): CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: MSLMLOUWBRFGOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 562.68, ALogP 3.44, HBA 9, HBD 2, PSA 125.05, QED 0.38
Compound (SMILES): CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: KAAMQZKICBFHHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.65, ALogP 3.1, HBA 9, HBD 3, PSA 133.84, QED 0.35
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: PDNXSGBKBLMGHI-MHZLTWQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 616.72, ALogP 3.35, HBA 10, HBD 2, PSA 134.28, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCN2CCCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1
InChIKey: XTHMHKVQVQAVJS-MHZLTWQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 616.72, ALogP 3.4, HBA 10, HBD 3, PSA 143.07, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1
InChIKey: QDCAVNQUDWDLDZ-SANMLTNESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 602.7, ALogP 3.01, HBA 10, HBD 3, PSA 143.07, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: IXMCVAWUFQXLOS-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 588.67, ALogP 2.57, HBA 10, HBD 2, PSA 134.28, QED 0.42
Compound (SMILES): CN1C2CCC1CC(Oc1nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n1)C2
InChIKey: LAOASXUCQVXLAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 558.64, ALogP 3.12, HBA 9, HBD 3, PSA 147.83, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(=O)nc(N5CCOCC5)[nH]4)cc3)cc2)CC1
InChIKey: FMXJLJWHHSYGHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.58, ALogP 1.7, HBA 8, HBD 3, PSA 135.79, QED 0.46
Compound (SMILES): NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: UNHPFFHUMWFKAQ-AUUYWEPGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.13, HBA 2, HBD 3, PSA 91.22, QED 0.64
Compound (SMILES): CCNC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: NWYXNUNTGUOICU-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 400.48, ALogP 3.78, HBA 2, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CN(C)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: VFVKUTVWLQUMFR-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.48, ALogP 3.73, HBA 2, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): COCCN(CCOC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: ZWQFKHFUOPFJAH-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.59, ALogP 3.76, HBA 4, HBD 2, PSA 86.9, QED 0.51
Compound (SMILES): CN(CCO)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: YIHFFXWGJWZDBZ-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 430.51, ALogP 3.09, HBA 3, HBD 3, PSA 88.67, QED 0.59
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCC1
InChIKey: GWCRDVWAXLTOOC-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.49, ALogP 3.87, HBA 2, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: MSOSXJRGMKTMRH-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.52, ALogP 4.26, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCCC1
InChIKey: JHJMGOJWLZEDEQ-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.55, ALogP 4.65, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCCCC1
InChIKey: HRLSOMUMSXEQJD-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 454.57, ALogP 5.04, HBA 2, HBD 2, PSA 68.44, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC=CC1
InChIKey: SZKMGEACPMFNPI-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.5, ALogP 4.04, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1C=CCCC1
InChIKey: HRNWSAWUOFZVFE-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.53, ALogP 4.78, HBA 2, HBD 2, PSA 68.44, QED 0.6
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCNCC1
InChIKey: VWEZJTHPKBQXNE-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 3.07, HBA 3, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): O=C1CN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CCN1
InChIKey: JFPNETYIHUFSLD-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 455.52, ALogP 2.6, HBA 3, HBD 3, PSA 97.54, QED 0.55
Compound (SMILES): CN1CCN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CC1
InChIKey: CVGQIJAZGUTYJV-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 455.56, ALogP 3.41, HBA 3, HBD 2, PSA 71.68, QED 0.62
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CC1
InChIKey: HULSQPGSZSGZBI-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 483.57, ALogP 3.33, HBA 3, HBD 2, PSA 88.75, QED 0.59
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCOCC1
InChIKey: YLMYBTJRYYSEKF-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.52, ALogP 3.5, HBA 3, HBD 2, PSA 77.67, QED 0.64
Compound (SMILES): CC1CN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CC(C)O1
InChIKey: IWEVMJGBTSZRKZ-SZAIJJSPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 470.57, ALogP 4.28, HBA 3, HBD 2, PSA 77.67, QED 0.59
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCS(=O)(=O)CC1
InChIKey: LFLPETLMAIHEHG-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.59, ALogP 2.9, HBA 4, HBD 2, PSA 102.58, QED 0.58
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCC(O)CC1
InChIKey: CAOVBFVVCXSCPJ-HOYKHHGWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.55, ALogP 3.62, HBA 3, HBD 3, PSA 88.67, QED 0.55
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@@H](O)[C@@H](O)C1
InChIKey: FCCMYTLKPUHBPV-BMZZKGLRSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.55, ALogP 2.59, HBA 4, HBD 4, PSA 108.9, QED 0.46
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@@H](O)C1
InChIKey: YGQOORWVQMHJON-LYHRCORUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.52, ALogP 3.23, HBA 3, HBD 3, PSA 88.67, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@H](O)C1
InChIKey: YGQOORWVQMHJON-HFJQGTKSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 442.52, ALogP 3.23, HBA 3, HBD 3, PSA 88.67, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2F)C1)N1CCCC1
InChIKey: QVPUWQGLNOQOLC-UZUQRXQVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.51, ALogP 4.4, HBA 2, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccc(F)c2)C1)N1CCCC1
InChIKey: YGPFKAKIRJHMEB-UZUQRXQVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.51, ALogP 4.4, HBA 2, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccc(F)cc2)C1)N1CCCC1
InChIKey: BHHSURAGESLEOB-UZUQRXQVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.51, ALogP 4.4, HBA 2, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: DYOYHTDBFOQTSF-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.55, ALogP 4.27, HBA 3, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)c1
InChIKey: AJJWUOIBOYHNPE-HOYKHHGWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 456.55, ALogP 4.27, HBA 3, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)cc1
InChIKey: PJURHUFBDVJTGY-HOYKHHGWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 456.55, ALogP 4.27, HBA 3, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): CN(C)Cc1ccccc1NC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: QYBPUPFDTHAXQO-QFQXNSOFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.62, ALogP 4.32, HBA 3, HBD 2, PSA 71.68, QED 0.58
Compound (SMILES): CN(C)Cc1cccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)c1
InChIKey: YNOWTDDOXUMSHZ-QFQXNSOFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 483.62, ALogP 4.32, HBA 3, HBD 2, PSA 71.68, QED 0.58
Compound (SMILES): CN(C)Cc1ccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)cc1
InChIKey: XVTCXSSBISYSTF-QFQXNSOFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 483.62, ALogP 4.32, HBA 3, HBD 2, PSA 71.68, QED 0.58
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccsc2)C1)N1CCCC1
InChIKey: BDJRXALNVVZVFG-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 432.55, ALogP 4.32, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccs2)C1)N1CCCC1
InChIKey: OOAFUDLLZVCZTG-OXQOHEQNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.55, ALogP 4.32, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cc[nH]c2)C1)N1CCCC1
InChIKey: DFBGPGQZHLFQOQ-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.59, HBA 2, HBD 3, PSA 84.23, QED 0.6
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCC2)C1)N1CCCC1
InChIKey: WTAYQRJTVWIWEB-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.54, ALogP 3.68, HBA 2, HBD 2, PSA 68.44, QED 0.78
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCC2)C1)N1CCCC1
InChIKey: LPYNOOBUNPCVBY-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 432.57, ALogP 4.07, HBA 2, HBD 2, PSA 68.44, QED 0.75
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCCC2)C1)N1CCCC1
InChIKey: QKYAHULHYHXUAH-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.6, ALogP 4.46, HBA 2, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCC(O)CC2)C1)N1CCCC1
InChIKey: FARWCKHTSOBRLC-VSILJMIMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.57, ALogP 3.04, HBA 3, HBD 3, PSA 88.67, QED 0.66
Compound (SMILES): CNC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: CVPDIVQTMIROPA-RDTXWAMCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 2.37, HBA 2, HBD 2, PSA 68.44, QED 0.82
Compound (SMILES): CN(C)CCCNC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: TVJJKNPHBXNTFB-XMSQKQJNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.57, ALogP 2.69, HBA 3, HBD 2, PSA 71.68, QED 0.71
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NCc2ccccc2)C1)N1CCCC1
InChIKey: VECYVIQGOZMSSQ-HYBUGGRVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 440.55, ALogP 3.94, HBA 2, HBD 2, PSA 68.44, QED 0.65
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NCc2ccco2)C1)N1CCCC1
InChIKey: IDRNNMNCSFUBCH-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.51, ALogP 3.53, HBA 3, HBD 2, PSA 81.58, QED 0.67
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)c2ccccc2)C1)N1CCCC1
InChIKey: PAACZALAKXZHET-AUSIDOKSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 3.87, HBA 2, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Cc2ccccc2)C1)N1CCCC1
InChIKey: QIURDPYFISLLQL-HYBUGGRVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.53, ALogP 3.8, HBA 2, HBD 1, PSA 56.41, QED 0.69
Compound (SMILES): CC(C)OC(=O)Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
InChIKey: RNXRZAYVPFEIRJ-AJTFRIOCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 526.64, ALogP 4.69, HBA 5, HBD 1, PSA 83.88, QED 0.49
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCO)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: JLYWDONWNIMGQM-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.57, ALogP 3.73, HBA 4, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): CN(C)CCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
InChIKey: AXRCXUFFPRZXER-AJTFRIOCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.64, ALogP 4.3, HBA 4, HBD 1, PSA 60.82, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: ODGLLEQMXCBDJJ-FUFSCUOVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.68, ALogP 4.83, HBA 4, HBD 1, PSA 60.82, QED 0.52
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: OQNANQNEGMGLHS-FYBSXPHGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.71, ALogP 5.22, HBA 4, HBD 1, PSA 60.82, QED 0.49
Compound (SMILES): CN1CCN(CCn2cc3c4c(cccc42)C2=C[C@@H](C(=O)N4CCCC4)CN(C(=O)Nc4ccccc4)[C@@H]2C3)CC1
InChIKey: VZOONFQHHAHGLM-FYBSXPHGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.72, ALogP 3.98, HBA 5, HBD 1, PSA 64.06, QED 0.52
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCOCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: IKHKEYNSXLJAKJ-FUFSCUOVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 539.68, ALogP 4.07, HBA 5, HBD 1, PSA 70.05, QED 0.53