lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCc2ccc(F)cc2)c(-c2ccc(C)n2-c2cc(C(=O)O)c3ccccc3c2)c1
InChIKey: RCKQLSKWFIISAE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.52, ALogP 7.33, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): Cc1ccc(-c2cc(F)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)c2ccccc2c1
InChIKey: JDXKCPNYXSQZMJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.49, ALogP 7.16, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): CCCCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: NAUGRKYJCBMFTD-RUZDIDTESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 536.74, ALogP 6.9, HBA 5, HBD 0, PSA 58.44, QED 0.19
Compound (SMILES): CCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: RCEJKWYAEQUHQF-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 480.63, ALogP 5.34, HBA 5, HBD 0, PSA 58.44, QED 0.33
Compound (SMILES): CCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: BMGFLSMRFZBUOF-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 4.56, HBA 5, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): CCCCCCCCCN(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: GUQGHJLEAIMROI-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 480.67, ALogP 6.2, HBA 5, HBD 0, PSA 41.37, QED 0.26
Compound (SMILES): CCCCCCCCN(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: VJWQZJJOZYRZFD-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.65, ALogP 5.81, HBA 5, HBD 0, PSA 41.37, QED 0.3
Compound (SMILES): CCCCCCCCCCS(=O)(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: LDYVMIMVUYTDBI-XMMPIXPASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 558.76, ALogP 5.92, HBA 6, HBD 0, PSA 75.51, QED 0.2
Compound (SMILES): CCCCCCCCS(=O)(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: ULHQGMNUDAHQAP-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 530.71, ALogP 5.14, HBA 6, HBD 0, PSA 75.51, QED 0.27
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCN(C)C)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: HSGWCZXIIMAGHE-XMMPIXPASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 548.66, ALogP 5.89, HBA 5, HBD 0, PSA 58.44, QED 0.23
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCN(C)C)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BCDDBRZQYJWIKG-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.64, ALogP 5.96, HBA 5, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCN(C)C)C(=O)Cc1ccccc1
InChIKey: PYPFATXWJIPBRX-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.56, ALogP 4.22, HBA 5, HBD 0, PSA 58.44, QED 0.39
Compound (SMILES): Cc1ccc(CC(=O)N(CCN(C)C)[C@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIKey: SIEAESHMFDSCNE-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.53, HBA 5, HBD 0, PSA 58.44, QED 0.37
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCN(C)C)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: OGXVBOIHGLDPBG-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 540.56, ALogP 5.24, HBA 5, HBD 0, PSA 58.44, QED 0.29
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCN(C)C)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: YPQSWVMYIBHMQU-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 556.56, ALogP 5.12, HBA 6, HBD 0, PSA 67.67, QED 0.27
Compound (SMILES): COCCN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: YHGHKIPHNQJBSK-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 527.52, ALogP 5.32, HBA 5, HBD 0, PSA 64.43, QED 0.29
Compound (SMILES): CCOCCN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: IMANEJIRWHYLMM-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 541.55, ALogP 5.71, HBA 5, HBD 0, PSA 64.43, QED 0.2
Compound (SMILES): CCCN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: CWDWHWSHHSONCP-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.52, ALogP 6.09, HBA 4, HBD 0, PSA 55.2, QED 0.28
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(Cc1nccs1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: JDPPDTPXUDESCD-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 566.58, ALogP 6.33, HBA 6, HBD 0, PSA 68.09, QED 0.22
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CC(=O)c1ncc[nH]1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: JXILAZRKEQTMFU-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 577.54, ALogP 5.28, HBA 6, HBD 1, PSA 100.95, QED 0.2
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CC(=O)c1c[nH]cn1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: DJQFCUMDGZOVRV-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 577.54, ALogP 5.28, HBA 6, HBD 1, PSA 100.95, QED 0.2
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CC(=O)c1cn(C)cn1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: HBCOZZLXDKBWKL-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 591.57, ALogP 5.29, HBA 7, HBD 0, PSA 90.09, QED 0.18
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(Cc1ccccn1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: WIVQBTXQTZGOFK-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 560.55, ALogP 6.27, HBA 5, HBD 0, PSA 68.09, QED 0.22
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: ILNVRQKWYKXRPD-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.55, ALogP 6.27, HBA 5, HBD 0, PSA 68.09, QED 0.22
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccccc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: YQTIYGSOPFSLEI-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 542.56, ALogP 6.13, HBA 5, HBD 0, PSA 68.09, QED 0.25
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: JARMOYIAZKUKRJ-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 577.01, ALogP 6.79, HBA 5, HBD 0, PSA 68.09, QED 0.21
Compound (SMILES): Cc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: UUEWQMPJKPJCGK-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 556.59, ALogP 6.44, HBA 5, HBD 0, PSA 68.09, QED 0.23
Compound (SMILES): COc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: QVFFQNSISGSTSN-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 572.59, ALogP 6.14, HBA 6, HBD 0, PSA 77.32, QED 0.22
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: BIGFWEQSIPWGGT-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.61, ALogP 6.53, HBA 6, HBD 0, PSA 77.32, QED 0.2
Compound (SMILES): CC#Cc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: SLUKNYYAAXPWSS-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 580.61, ALogP 6.5, HBA 5, HBD 0, PSA 68.09, QED 0.21
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: IEURZEWGBXTYSK-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 587.56, ALogP 6.04, HBA 7, HBD 0, PSA 111.23, QED 0.16
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: XMEUKTYTXDDOSY-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 567.57, ALogP 6, HBA 6, HBD 0, PSA 91.88, QED 0.24
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(S(C)(=O)=O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: VNNVUUHHDLZIDA-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 620.65, ALogP 5.54, HBA 7, HBD 0, PSA 102.23, QED 0.23
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: ARTJQOYGMHOOML-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 586.57, ALogP 5.83, HBA 6, HBD 1, PSA 105.39, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: KWTZVEJTJYGWNS-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 599.61, ALogP 6.09, HBA 6, HBD 1, PSA 97.19, QED 0.23
Compound (SMILES): CCOCCN(Cc1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: WDNYOKQDHRRDPU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 561.68, ALogP 6.06, HBA 6, HBD 0, PSA 73.66, QED 0.17
Compound (SMILES): CCOCCN(C(=O)Cc1ccc(-c2ccccc2)cc1)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIKey: KVLVNIPIDDIANW-AREMUKBSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 575.71, ALogP 6.62, HBA 6, HBD 0, PSA 73.66, QED 0.16
Compound (SMILES): CCOCCN(C(=O)Cc1ccc(-c2ccccc2)cc1)C(C)(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIKey: JGKMZBUUQOJUCH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.74, ALogP 6.79, HBA 6, HBD 0, PSA 73.66, QED 0.15
Compound (SMILES): CCOCCN(C(=O)Cc1ccc(-c2ccccc2)cc1)[C@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIKey: DFBNFUAYWVTMTC-UUWRZZSWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 589.74, ALogP 7.01, HBA 6, HBD 0, PSA 73.66, QED 0.14
Compound (SMILES): CCOCCN(C(=O)Cc1ccc(-c2ccccc2)cc1)[C@H](c1ccccc1)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIKey: LAXGWGAILRNABL-LDLOPFEMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 637.78, ALogP 7.65, HBA 6, HBD 0, PSA 73.66, QED 0.12
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: XNXWOIMDVSPJGZ-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 602.61, ALogP 6.41, HBA 7, HBD 0, PSA 86.55, QED 0.18
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
InChIKey: WQTKNBPCJKRYPA-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL11 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 603.6, ALogP 5.81, HBA 8, HBD 0, PSA 99.44, QED 0.2
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3cnccc3c2=O)cc1
InChIKey: DMBSXFPMMXSZRG-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 603.6, ALogP 5.81, HBA 8, HBD 0, PSA 99.44, QED 0.2
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3cccnc3c2=O)cc1
InChIKey: FRZNGUHFMVBZAG-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 603.6, ALogP 5.81, HBA 8, HBD 0, PSA 99.44, QED 0.2
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3nccnc3c2=O)cc1
InChIKey: PJTFMPGVDRIMHR-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 604.59, ALogP 5.2, HBA 9, HBD 0, PSA 112.33, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1ccsc1NC(=O)c1cccs1
InChIKey: HDBFITVULURPOH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.43, ALogP 3.54, HBA 4, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc(C)c1C
InChIKey: XZNWOAGEUGPEPT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 336.48, ALogP 4.16, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2
InChIKey: GANNYOXLLPQREB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 348.49, ALogP 4.03, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: NZTHBWHANVWSRX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.52, ALogP 4.42, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCC2
InChIKey: IAIUGBGDTKFMAU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.55, ALogP 4.81, HBA 4, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2ccsc2)sc2c1CCCC2
InChIKey: NJNFXLYQAVQOJG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.52, ALogP 4.42, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cncs2)sc2c1CCCC2
InChIKey: YQVBEKRFNJZQJP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 363.51, ALogP 3.82, HBA 5, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2scnc2C)sc2c1CCCC2
InChIKey: JPKJPVSUZJVMSZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 377.54, ALogP 4.13, HBA 5, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: XZYYNCKUBGLIAR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 346.45, ALogP 3.95, HBA 4, HBD 1, PSA 62.55, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: HCZWWYHZJXWIEK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 356.49, ALogP 4.36, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1c(NCc2cccs2)sc2c1CCCC2
InChIKey: PGQTYYQTZDXSJM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.54, ALogP 4.78, HBA 4, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: BEZPESQLRYMCPE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.45, ALogP 4.12, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccs1
InChIKey: VJFZNWZNGQFKCT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.4, ALogP 3.64, HBA 4, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: ZIWHMPMDSJQNGV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.41, ALogP 3.04, HBA 4, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CN(C)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: ALPYHUFEAYFCAW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.47, ALogP 3.64, HBA 4, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCC1)CCCC2)c1cccs1
InChIKey: DMYPCAACHRLODE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 360.5, ALogP 4.18, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2)c1cccs1
InChIKey: WIXNQNFGDJBZPC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.53, ALogP 4.57, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2)c1cccs1
InChIKey: UPGDQYJCIIKXIA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.5, ALogP 3.41, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN(C)CCNC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: YYLACTGVPGXCRZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 377.54, ALogP 3.23, HBA 5, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CN(C)CCN(C)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: WRBJXASDMMUZIF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.56, ALogP 3.57, HBA 5, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C(C)CCC2
InChIKey: UTZZCTZPYXLANW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 376.55, ALogP 4.98, HBA 4, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)CC2
InChIKey: UQKSYQYWUHUIEH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.55, ALogP 4.67, HBA 4, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2
InChIKey: VIEOAWKHSGCSNG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 376.55, ALogP 4.67, HBA 4, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(O)CC2)c(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: MVYASLDUNKBHIB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.37, ALogP 1.64, HBA 5, HBD 2, PSA 78.33, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C(C)CC2
InChIKey: LJDYPAZJOQSESE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 362.52, ALogP 4.59, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)C2
InChIKey: PMKPDYRYHRNWDL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 362.52, ALogP 4.28, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)CC2
InChIKey: BCQPPORYBRTCLZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.57, ALogP 5.06, HBA 4, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)(C)C2
InChIKey: NXXLHMNZCKZCSJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 390.57, ALogP 5.06, HBA 4, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCC1CCc2sc(NC(=O)c3cccs3)c(C(=O)N(CC)CC)c2C1
InChIKey: XBXVCMFJPOHYPU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 390.57, ALogP 5.06, HBA 4, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N(CC)CC)C1
InChIKey: NOAILNFGWNYBCM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 390.57, ALogP 5.06, HBA 4, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCOC2
InChIKey: GPNICEMFQIXARR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.49, ALogP 3.62, HBA 5, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCSC2
InChIKey: YKRLVMAJAJTVBP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 380.56, ALogP 4.33, HBA 5, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCNC2
InChIKey: AQUFMYGGKHJKJN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.51, ALogP 3.19, HBA 5, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2ccccc12
InChIKey: TZBUOABVIGYODT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.49, ALogP 4.7, HBA 4, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: QJZRFPJCWMNVAV-HHHXNRCGSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP (unknown origin) ATPase activity preincubated for 30 mins followed by ATP addition and measured after 15 mins by Kinase-Glo Plus reagent based luminescence analysis
Measurement: IC50 = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 517.07, ALogP 5.59, HBA 5, HBD 1, PSA 81.22, QED 0.31
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@H]1c1ccccc1
InChIKey: KZGOVHLBKDLTGK-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 300.31, ALogP 3.66, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): c1ccc(CSc2ncnc3[nH]cnc23)cc1
InChIKey: ULIQGBPQLPCTAJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 242.31, ALogP 2.65, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CN(c1ccccc1)c1nc(Nc2ccccc2)n2ncc(C#N)c2n1
InChIKey: AAFFTUMXXRQARN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2 alpha
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.38, ALogP 3.51, HBA 7, HBD 1, PSA 82.14, QED 0.61
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)nc(Nc3cccnc3)nc12
InChIKey: PHTWMYLGGHUQRC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 328.34, ALogP 2.88, HBA 8, HBD 2, PSA 103.82, QED 0.59
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)cc1
InChIKey: HCBMKZSMSUFHNM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.38, ALogP 3.79, HBA 7, HBD 2, PSA 90.93, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)cc1OC
InChIKey: SXEAKTPVVVLLRC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.4, ALogP 3.5, HBA 9, HBD 2, PSA 109.39, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)cc1
InChIKey: HAPAGWZXUUZXCN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 398.47, ALogP 4.33, HBA 8, HBD 2, PSA 94.17, QED 0.48
Compound (SMILES): C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: GQHSCJUTJKLZPX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activity at human alpha7 nACh receptor expressed in Xenopus oocytes assessed as inhibition of acetyl chlone-induced currents by two-electrode voltage clamp method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 321.26, ALogP 4.16, HBA 1, HBD 2, PSA 27.82, QED 0.8
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)nc(Nc3ncc[nH]3)nc12
InChIKey: TUYUSZYDZJPIMQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 317.32, ALogP 2.21, HBA 8, HBD 3, PSA 119.61, QED 0.53
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)nc(NCC3CCCCC3)nc12
InChIKey: NCVMTHVSAJMOPI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.43, ALogP 3.73, HBA 7, HBD 2, PSA 90.93, QED 0.73
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)nc(NCc3ccc(Cl)cc3)nc12
InChIKey: QCVULERVJOYHCP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.82, ALogP 4.01, HBA 7, HBD 2, PSA 90.93, QED 0.55
Compound (SMILES): CN(Cc1ccccc1)c1nc(Nc2ccccc2)n2ncc(C#N)c2n1
InChIKey: IPIBBYXQKSTNJW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 355.41, ALogP 3.38, HBA 7, HBD 1, PSA 82.14, QED 0.59
Compound (SMILES): CC(C)CCNc1nc(Nc2ccccc2)n2ncc(C#N)c2n1
InChIKey: ITFVGZNQUFEZHS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 321.39, ALogP 3.2, HBA 7, HBD 2, PSA 90.93, QED 0.72
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)nc(NC3Cc4ccccc4C3)nc12
InChIKey: AQTYROVFCMFUKQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.42, ALogP 3.32, HBA 7, HBD 2, PSA 90.93, QED 0.57
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2ccccc2Br)c1=O
InChIKey: JVPOADUPVCMRQB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.4, ALogP 3.89, HBA 4, HBD 1, PSA 58.1, QED 0.62
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)nc(N3CCCC3)nc12
InChIKey: SJAZOVPDQBKWPC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.35, ALogP 2.34, HBA 7, HBD 1, PSA 82.14, QED 0.8
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2cccc(Cl)c2)c1=O
InChIKey: HMDMKDSHGPOJIP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.94, ALogP 3.78, HBA 4, HBD 1, PSA 58.1, QED 0.68
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)nc(-n3ccnc3)nc12
InChIKey: QZKPOBLMYABOEE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.3, ALogP 1.93, HBA 8, HBD 1, PSA 96.72, QED 0.62
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2ccccc2)c1=O
InChIKey: HHTWBYZBXRLCTP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.5, ALogP 3.12, HBA 4, HBD 1, PSA 58.1, QED 0.73
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)nc(N3CCc4ccccc4C3)nc12
InChIKey: RVIICOQQDYRBDO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.42, ALogP 3.3, HBA 7, HBD 1, PSA 82.14, QED 0.6
Compound (SMILES): CCN1CCN(c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)CC1
InChIKey: BIFHJPUTQBOBGJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 348.41, ALogP 1.88, HBA 8, HBD 1, PSA 85.38, QED 0.77
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)nc(N3CCN(c4ccccn4)CC3)nc12
InChIKey: FTNFGUSCOOCRIK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.45, ALogP 2.46, HBA 9, HBD 1, PSA 98.27, QED 0.56
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2ccccc2)c1=O
InChIKey: HGOVZTMAALDDNG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.47, ALogP 3.05, HBA 4, HBD 1, PSA 58.1, QED 0.76
Compound (SMILES): N#Cc1cnn2c(NCCc3cnc[nH]3)nc(Nc3ccccc3)nc12
InChIKey: IWUUKHQIKFHWIW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 345.37, ALogP 2.12, HBA 8, HBD 3, PSA 119.61, QED 0.49
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(Oc3ccccc3)CC2)c(Cc2ccccc2)c1=O
InChIKey: LXPOIWUPJUJVAC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 391.47, ALogP 2.71, HBA 5, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc(NCCc3ccccc3)n3ncc(C#N)c3n2)cc1
InChIKey: WZDOFDHSVRTZIK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 369.43, ALogP 3.7, HBA 7, HBD 2, PSA 90.93, QED 0.54
Compound (SMILES): N#Cc1cnn2c(NCCc3ccccc3)nc(Nc3cccnc3)nc12
InChIKey: NRQFXGKIYLWGDP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 356.39, ALogP 2.79, HBA 8, HBD 2, PSA 103.82, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(NCCc3ccccc3)n3ncc(C#N)c3n2)c1
InChIKey: IDYAIPXFXSWTMU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.46, ALogP 3.35, HBA 8, HBD 3, PSA 120.03, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1
InChIKey: QVKXQLGRDOMAGC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 384.4, ALogP 3.44, HBA 8, HBD 3, PSA 120.03, QED 0.48
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(O)(Cc3ccccc3)CC2)c(Cc2ccccc2)c1=O
InChIKey: UDDQBFXTECOXMB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 405.5, ALogP 2.24, HBA 5, HBD 2, PSA 78.33, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: LNLGAIKWRXYMAM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 348.37, ALogP 2.27, HBA 8, HBD 3, PSA 120.03, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(NC3CCC3)n3ncc(C#N)c3n2)c1
InChIKey: FJBWNYUATWULDT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 362.4, ALogP 2.66, HBA 8, HBD 3, PSA 120.03, QED 0.64
Compound (SMILES): Cn1c(=O)[nH]c(N2CCN(c3ccccc3)CC2)c(Cc2ccccc2)c1=O
InChIKey: KFVMLHRDJMLQFG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.46, ALogP 1.99, HBA 5, HBD 1, PSA 61.34, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(NC3CC3)n3ncc(C)c3n2)c1
InChIKey: CPMWWFOSJPSLKQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 337.39, ALogP 2.71, HBA 7, HBD 3, PSA 96.24, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n3ncc(C)c3n2)c1
InChIKey: ZQZJJQPZPHXARN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.42, ALogP 3.88, HBA 7, HBD 3, PSA 96.24, QED 0.49
Compound (SMILES): CCc1cnn2c(NC3CC3)nc(Nc3cccc(NC(C)=O)c3)nc12
InChIKey: PAQVORBGYKGQGU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.41, ALogP 2.96, HBA 7, HBD 3, PSA 96.24, QED 0.63
Compound (SMILES): O=c1[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIKey: IUGIFMBKADQHGI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.47, ALogP 3.11, HBA 3, HBD 2, PSA 68.96, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(NC3CC3)n3ncc(Br)c3n2)c1
InChIKey: HBVSTFFXBJOJOC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.26, ALogP 3.16, HBA 7, HBD 3, PSA 96.24, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCNCC4)cc3)n3ncc(C#N)c3n2)c1
InChIKey: JTOGLXNEHDOISW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.55, ALogP 2.85, HBA 10, HBD 4, PSA 135.3, QED 0.31
Compound (SMILES): CCN(CC)c1cccc(Nc2nc(Nc3cccc(NC(C)=O)c3)nc3c(C#N)cnn23)c1
InChIKey: CBMROKJMCCKIFY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 455.53, ALogP 4.29, HBA 9, HBD 3, PSA 123.27, QED 0.36
Compound (SMILES): O=c1[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIKey: QKBURCBWLIXXPH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 361.45, ALogP 3.04, HBA 3, HBD 2, PSA 68.96, QED 0.75
Compound (SMILES): CCN(CC)Cc1ccc(Nc2nc(Nc3cccc(NC(C)=O)c3)nc3c(C#N)cnn23)cc1
InChIKey: PSLZVOLEFBNBBT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.55, ALogP 4.28, HBA 9, HBD 3, PSA 123.27, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3cccc(C(=O)O)c3)n3ncc(C#N)c3n2)c1
InChIKey: WIMLQBKEOCFBQG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.41, ALogP 3.14, HBA 9, HBD 4, PSA 157.33, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3cccc(C(=O)NCCN(C)C)c3)n3ncc(C#N)c3n2)c1
InChIKey: NBSVDPZIOKKIOZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.55, ALogP 2.73, HBA 10, HBD 4, PSA 152.37, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)n3ncc(C#N)c3n2)c1
InChIKey: DUBQWPJFUBQZGT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.52, ALogP 3.68, HBA 9, HBD 3, PSA 140.34, QED 0.38
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(CCc3ccccc3)CC2)c(Cc2ccccc2)c1=O
InChIKey: NZXRYFRYGARNIY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 403.53, ALogP 3.51, HBA 4, HBD 1, PSA 58.1, QED 0.69