lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: VCBUOQYGDSWJSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 388.5, ALogP 5.75, HBA 4, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: RIUZPIBUSOHUKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 378.43, ALogP 5.33, HBA 4, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: UWDBNTXEKYRMSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 394.89, ALogP 5.84, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2O)cc1
InChIKey: OAQMKPUPUMKMQK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.44, ALogP 2.73, HBA 4, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: CBLOBUUEPPNIMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.45, ALogP 5.06, HBA 5, HBD 3, PSA 103.83, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cc(-c3ccncc3)cc(C(N)=O)c2O)cc1
InChIKey: LJXXHNWVEAZKJI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.46, ALogP 2.47, HBA 5, HBD 2, PSA 113.59, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)cc1C
InChIKey: QDQMPEDWNLGXSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 388.5, ALogP 5.81, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: FUTLNLFZIZUFGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 388.5, ALogP 5.81, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc5ccccc45)cc3)c12
InChIKey: TVXVPLRNLJLZKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.5, ALogP 6.34, HBA 4, HBD 3, PSA 80.04, QED 0.32
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)c12
InChIKey: ZLXJAJNITGVWDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.5, ALogP 6.34, HBA 4, HBD 3, PSA 80.04, QED 0.32
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccs4)cc3)c12
InChIKey: NELISGKVPMBCFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.47, ALogP 5.25, HBA 5, HBD 3, PSA 80.04, QED 0.46
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4ccsc4)cc3)c12
InChIKey: ZYKJTRDHLUBWPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.47, ALogP 5.25, HBA 5, HBD 3, PSA 80.04, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccccc5)cnc(N)c34)cc2)c1
InChIKey: MGVHMJGTUMNGFV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 450.57, ALogP 7.16, HBA 4, HBD 3, PSA 80.04, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccc(O)cc5)cnc(N)c34)cc2)c1
InChIKey: QGMBENIOIHLYGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.57, ALogP 6.87, HBA 5, HBD 4, PSA 100.27, QED 0.23
Compound (SMILES): CN(C)CCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
InChIKey: CVJJJUPEAZNFFZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 467.6, ALogP 2.44, HBA 6, HBD 4, PSA 130.55, QED 0.21
Compound (SMILES): CNC(=O)c1cccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C)c5)cc4)csc23)c1
InChIKey: NQRHVKHSCRMNFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 507.62, ALogP 6.52, HBA 5, HBD 4, PSA 109.14, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NNCCCN3CCOCC3)cc2)c1N
InChIKey: AKUBPEQKDJJOIP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 509.63, ALogP 2.21, HBA 7, HBD 4, PSA 139.78, QED 0.19
Compound (SMILES): NCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
InChIKey: NNJUNDLQIUBFIU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.51, ALogP 1.44, HBA 6, HBD 5, PSA 153.33, QED 0.21
Compound (SMILES): COCCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
InChIKey: JLXHKQDBDWGYJH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.55, ALogP 2.52, HBA 6, HBD 4, PSA 136.54, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccncc5)cnc(N)c34)cc2)c1
InChIKey: ZOJHQITYHCHCCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.56, ALogP 6.56, HBA 5, HBD 3, PSA 92.93, QED 0.29
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NNC3CC3)cc2)c1N
InChIKey: JNAMQZFFAKBSSX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 422.51, ALogP 2.65, HBA 5, HBD 4, PSA 127.31, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cncnc5)cnc(N)c34)cc2)c1
InChIKey: SBXVZMIZJGLIRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.54, ALogP 5.95, HBA 6, HBD 3, PSA 105.82, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NNCCN3CCCC3)cc2)c1N
InChIKey: FMIIOKMEEXTVQD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.61, ALogP 2.58, HBA 6, HBD 4, PSA 130.55, QED 0.21
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@](C)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: UAKDPJAUOVRMIX-JVRHDVHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 550.59, ALogP 7.21, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: FEHOZFOZMBPRSW-FYZPOUGESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 564.61, ALogP 7.6, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: FWCVWNSKPMLGCW-KAXVLVORSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 578.64, ALogP 7.84, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CCC[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: IMMJZWRYKWNOHX-UDJVMPNMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 578.64, ALogP 7.99, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CC(C)C[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: KURSPQDVVXDVFX-DUBVAAOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 592.67, ALogP 8.23, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): C[C@H]1CN(C2CCC(CC3CC3)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: JZQUTVIGHZYROK-SKDYKVSPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 590.65, ALogP 7.99, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@](CC3CCC3)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: NYVVWKWXURQMLL-PSVFVGLHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 604.68, ALogP 8.38, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): CCCCCCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: PZTOZWZKJLRLIC-DQGLUBORSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 620.72, ALogP 9.16, HBA 2, HBD 1, PSA 32.34, QED 0.22
Compound (SMILES): COCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: BZZXSUHOLOFNJP-FYZPOUGESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 580.61, ALogP 6.83, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): C[C@H]1CN(C2CCC(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C3CC3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: PVVAQUKXSCGSNX-SBWCJTSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 576.62, ALogP 7.6, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CSC[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: QSNHVAXPYDEWER-DAORKYKSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 596.68, ALogP 7.55, HBA 3, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CS[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: AJPSXOQDVAYDLP-YDWZHMMXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 582.65, ALogP 7.3, HBA 3, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@](C)(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: LMCGEWVHFZFMRY-JVRHDVHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.58, ALogP 6.33, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC(N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: WZPMKCZRNPIWHY-FYZPOUGESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 514.61, ALogP 6.72, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: BWWUOZUJVUFGJV-KAXVLVORSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.63, ALogP 6.96, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CCCC1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC(N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: QVUCDCFWXARAJF-VXJMAOCXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 528.63, ALogP 7.11, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CC(C)C[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: NGECIXLOAVQTKQ-DUBVAAOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 542.66, ALogP 7.35, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): C[C@H]1CN(C2CCC(CC3CC3)(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: NHWLZHAUUGGYKT-SKDYKVSPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.65, ALogP 7.11, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C[C@H]1CN(C2CCC(CC3CCC3)(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: CDCVHCPYWPPPPI-CXHPBZKSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 554.67, ALogP 7.5, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CCCCCCC1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC(N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: FONMXWMXXFXJLM-DQGLUBORSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 570.72, ALogP 8.28, HBA 2, HBD 1, PSA 32.34, QED 0.24
Compound (SMILES): COCC1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC(N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: PBLHODZBJXXWDD-FYZPOUGESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 530.61, ALogP 5.95, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: RXHGFTDZRGDCPK-PATLUPQASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.62, ALogP 6.72, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CSC[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: CBXVNXOAKIFVRY-DAORKYKSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 546.67, ALogP 6.67, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CS[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: MHJVDZLLZRONGX-YDWZHMMXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 532.65, ALogP 6.42, HBA 3, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CNC3)cc1
InChIKey: XYRLMCYNIVWAAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.45, ALogP 3.43, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C)C3)cc1
InChIKey: UOXRATPLTLGJQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.48, ALogP 3.78, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CNCC3)cc1
InChIKey: CDLTZBNPLAYVJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.48, ALogP 3.48, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C)CC3)cc1
InChIKey: SJYYFOFHDQCHFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.51, ALogP 3.82, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCNCC3)cc1
InChIKey: DFONPZSBELPUSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.51, ALogP 3.52, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIKey: GGAQZJOAVWSKSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 372.53, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: FLVVAVLMHCUYGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.97, ALogP 4.84, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)c(Cl)c4)cc3)cc2CC1
InChIKey: JYXPVNIIIHSWLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.96, ALogP 4.98, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cc2CC1
InChIKey: VFOQAVYBDYGMOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.53, ALogP 4.06, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)ccc1-c1ccc(Cl)cc1
InChIKey: UAJYHPWCBGWDNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)s3)cc2CC1
InChIKey: UZYOEBMFBYDQJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433, ALogP 4.9, HBA 4, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)CCN(C)CC4)cc2)s1
InChIKey: VXTBATODBHMPJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 412.58, ALogP 4.55, HBA 4, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIKey: UXCCYRSVXPBQMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 411.53, ALogP 3.79, HBA 5, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Cc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: YRLIAFPIEWQNDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)c1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: JCGVHNRXCIXGCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 469.05, ALogP 5.96, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CN1CCc2cc(Br)c(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: QKCWJUZPSFBAKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.87, ALogP 5.6, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CN1CCc2cc(Cl)c(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: CUDIFALFXGTJEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.41, ALogP 5.49, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: ZVIRWXRCUVYDPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YSSDLRQAOJLLFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.11, ALogP 4.94, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CC(C)Oc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: HUBNPWLMVNJPBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.05, ALogP 5.63, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CC(C)Nc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: LQYNONCEAYAGNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.07, ALogP 5.66, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: LTKKMSORNDRROD-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC(C)CC(=O)OCC1(CO)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O1
InChIKey: PYADAHMTAQTPQG-UWVJOHFNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse wild type C1b domain of PKCdelta expressed in Escherichia coli
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CC(C)C/C=C1/CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: QVOXHUHSSXCOAL-UWVJOHFNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse wild type C1b domain of PKCdelta expressed in Escherichia coli
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CC(C)CC(C/C=C1/OC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: FNAVULFGMYGNQE-RQZCQDPDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse PKCdelta C1b Q27E mutant expressed in Escherichia coli
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c2ncccc12
InChIKey: CMLKRHOICHLONK-OCCSQVGLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 308.3, ALogP 1.01, HBA 5, HBD 1, PSA 97.53, QED 0.79
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1
InChIKey: BFEKPHNLHZUTOI-MNOVXSKESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 257.25, ALogP 0.46, HBA 4, HBD 1, PSA 84.64, QED 0.74
Compound (SMILES): COc1cc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc1C#N
InChIKey: PXBTZIDYTCOEMV-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 287.28, ALogP 0.47, HBA 5, HBD 1, PSA 93.87, QED 0.8
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1C(F)(F)F
InChIKey: SCDLSCMENPIBCS-MNOVXSKESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 325.25, ALogP 1.48, HBA 4, HBD 1, PSA 84.64, QED 0.79
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1Cl
InChIKey: CKRSOSWQJZKJNR-MNOVXSKESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 291.69, ALogP 1.11, HBA 4, HBD 1, PSA 84.64, QED 0.79
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1-c1ccccc1
InChIKey: BVJKTMPXYNNOLA-SJORKVTESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 333.35, ALogP 2.13, HBA 4, HBD 1, PSA 84.64, QED 0.85
Compound (SMILES): Cc1cc(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2C1=O
InChIKey: GERBTHSJIKYNAI-NEPJUHHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 271.28, ALogP 0.77, HBA 4, HBD 1, PSA 84.64, QED 0.76
Compound (SMILES): Cc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1C
InChIKey: VDMPLNXJTJYMAI-OLZOCXBDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 285.3, ALogP 1.08, HBA 4, HBD 1, PSA 84.64, QED 0.78
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F
InChIKey: NEBMAENHCRCHNW-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 339.27, ALogP 1.79, HBA 4, HBD 1, PSA 84.64, QED 0.79
Compound (SMILES): COc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1C
InChIKey: BISSARGBWBMIBQ-NEPJUHHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 301.3, ALogP 0.78, HBA 5, HBD 1, PSA 93.87, QED 0.81
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1F
InChIKey: QOSVEXTUSUKSFY-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 289.27, ALogP 0.91, HBA 4, HBD 1, PSA 84.64, QED 0.78
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Br
InChIKey: ZYKKIXLKKTZKHV-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 350.17, ALogP 1.53, HBA 4, HBD 1, PSA 84.64, QED 0.78
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C#N
InChIKey: CRFJIYMUTYGLML-OLZOCXBDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 296.29, ALogP 0.64, HBA 5, HBD 1, PSA 108.43, QED 0.76
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c(F)c1F
InChIKey: RGNPRJOXPPHAJR-KCJUWKMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 293.23, ALogP 0.74, HBA 4, HBD 1, PSA 84.64, QED 0.77
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c(F)c1Cl
InChIKey: BZSXHZSFVATPJB-KCJUWKMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 309.68, ALogP 1.25, HBA 4, HBD 1, PSA 84.64, QED 0.79
Compound (SMILES): COc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1Cl
InChIKey: JSQFGXZSTWFPLT-KOLCDFICSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 321.72, ALogP 1.12, HBA 5, HBD 1, PSA 93.87, QED 0.82
Compound (SMILES): Cc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1Cl
InChIKey: ZIXVLMCRDZXVOC-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 305.72, ALogP 1.42, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): COc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C
InChIKey: XIAKBKWZEZOHCU-NEPJUHHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 301.3, ALogP 0.78, HBA 5, HBD 1, PSA 93.87, QED 0.81
Compound (SMILES): COc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F
InChIKey: HNLRGNVQQIQFGA-KOLCDFICSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.27, ALogP 1.49, HBA 5, HBD 1, PSA 93.87, QED 0.81
Compound (SMILES): CCc1cc(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2C1=O
InChIKey: GIKABKWZALVTMN-OLZOCXBDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 285.3, ALogP 1.02, HBA 4, HBD 1, PSA 84.64, QED 0.82
Compound (SMILES): CCc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F
InChIKey: UKUAPXUWNVUTGS-YPMHNXCESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 353.3, ALogP 2.04, HBA 4, HBD 1, PSA 84.64, QED 0.82
Compound (SMILES): CNc1nc2cc3ccccc3cc2n2c(C)cnc12
InChIKey: UOQMKZIYNRHZEF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 262.32, ALogP 3.39, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): Cc1cnc2c(NCCO)nc3cc4ccccc4cc3n12
InChIKey: UMGOIQFASVFXBU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 292.34, ALogP 2.75, HBA 5, HBD 2, PSA 62.45, QED 0.57
Compound (SMILES): Cc1cnc2c(NCCN3CCCCC3)nc3cc4ccccc4cc3n12
InChIKey: KFIFSKNSIUVOCG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 359.48, ALogP 4.24, HBA 5, HBD 1, PSA 45.46, QED 0.55
Compound (SMILES): CNc1nc2cc3ccccc3cc2c2c(C)cnn12
InChIKey: MDTKQKJDAXYFCW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 262.32, ALogP 3.39, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): CNCCNc1nc2cc3ccccc3cc2c2c(C)cnn12
InChIKey: MZGNCCPVHUSMIB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of LPS-induced TNFalpha secretion in THP1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 305.39, ALogP 2.98, HBA 5, HBD 2, PSA 54.25, QED 0.45
Compound (SMILES): CNc1nc2cc3ccccc3cc2c2c1ncn2C
InChIKey: ODFIBXFJCDPCHA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of LPS-induced TNFalpha secretion in THP1 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 262.32, ALogP 3.32, HBA 4, HBD 1, PSA 42.74, QED 0.54
Compound (SMILES): Cn1cnc2c(NCCN)nc3cc4ccccc4cc3c21
InChIKey: AKFPEKVULJCIRV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.36, ALogP 2.65, HBA 5, HBD 2, PSA 68.76, QED 0.57
Compound (SMILES): CC(C)CC(=O)OCC1(CO)OC(=O)/C(=C\CC(CC(C)C)CC(C)C)O1
InChIKey: ZUEBVOBVOOOOFN-QGMBQPNBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse wild type C1b domain of PKCdelta expressed in Escherichia coli
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 384.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CC(C)C/C=C1/OC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: RTCZBLSQEWBMGH-QGMBQPNBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse PKCdelta C1b Q27E mutant expressed in Escherichia coli
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 384.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-n5ccnc5)cc4)CC3)C2=O)c1
InChIKey: WIFGAYBFSSWCPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 539.61, ALogP 5.02, HBA 6, HBD 0, PSA 70.91, QED 0.31
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-n5cccc5)cc4)CC3)C2=O)c1
InChIKey: SPUNALFSCHUGOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.62, ALogP 5.63, HBA 5, HBD 0, PSA 58.02, QED 0.29
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccnc5)cc4)CC3)C2=O)c1
InChIKey: OAQMOBFXPMYRII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 550.63, ALogP 5.9, HBA 5, HBD 0, PSA 65.98, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5ccncc5)cc4)CC3)C2=O)c1
InChIKey: FLYSTSPNPXBSFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 550.63, ALogP 5.9, HBA 5, HBD 0, PSA 65.98, QED 0.27
Compound (SMILES): COc1cncc(-c2ccc(CN3CCC4(CC3)C(=O)N(c3cccc(OC)c3)C(=O)N4Cc3ccccc3F)cc2)c1
InChIKey: GMAUZWFHZJGCSP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 580.66, ALogP 5.91, HBA 6, HBD 0, PSA 75.21, QED 0.24
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cncc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: CUENABWMXANJQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 575.64, ALogP 5.77, HBA 6, HBD 0, PSA 89.77, QED 0.26
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cnccc5OC)cc4)CC3)C2=O)c1
InChIKey: IIFWQQSTZJCTCC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 580.66, ALogP 5.91, HBA 6, HBD 0, PSA 75.21, QED 0.24
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: VJVGNLWFBAMJAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.66, ALogP 6.38, HBA 5, HBD 0, PSA 76.88, QED 0.24
Compound (SMILES): COc1cccc(N2C(=O)N(CC3CCCCC3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: XRAIEMIUXLRUHU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells by MCH-stimulated [35S]GTP-gammaS binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.71, ALogP 6.62, HBA 5, HBD 0, PSA 76.88, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(CN3CCC4(CC3)C(=O)NC(=O)N4c3ccccc3)cc2)c1
InChIKey: CPHIGNAWKKTAEQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 4.32, HBA 4, HBD 1, PSA 76.44, QED 0.62
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2cccc(OCCN(C)C)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: LFZYTTDKSSWXMR-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 722.89, ALogP 7.9, HBA 8, HBD 2, PSA 105.93, QED 0.09
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)COc2cccc(N)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: XXJDYPCYPZFJJK-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 680.81, ALogP 7.3, HBA 8, HBD 3, PSA 128.71, QED 0.07
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CCc2ccc(SC(C)(C)C(=O)O)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: MISLFDJRGMVTAN-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 781.98, ALogP 9.23, HBA 8, HBD 3, PSA 130.76, QED 0.05
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CC(C)C(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: OXDSJRMUIRYBEI-VXPBITRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 645.76, ALogP 6.75, HBA 7, HBD 3, PSA 130.76, QED 0.1
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CC2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: GDULZXLSGWGOOL-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 599.73, ALogP 7.05, HBA 6, HBD 2, PSA 93.46, QED 0.13
Compound (SMILES): CCCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: XGMYWIWNAMDEJW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 601.75, ALogP 7.44, HBA 6, HBD 2, PSA 93.46, QED 0.12
Compound (SMILES): CC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: WCJXONGEWJNZQV-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.69, ALogP 6.66, HBA 6, HBD 2, PSA 93.46, QED 0.15
Compound (SMILES): COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIKey: NSAUOOQLSGAVDH-YYZIUVEKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 645.79, ALogP 5.51, HBA 9, HBD 2, PSA 96.87, QED 0.14
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1
InChIKey: SRRWXMSVQYQCRX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 355.39, ALogP 3.76, HBA 5, HBD 3, PSA 89.85, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2
InChIKey: AYPFLXLPOWWLSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.46, ALogP 2.66, HBA 6, HBD 2, PSA 90.29, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)OC)CCC2
InChIKey: OOXSSXPKHGFWIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.19, HBA 7, HBD 2, PSA 107.36, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCC(=O)OC)CCC2
InChIKey: KOZVNMWDJGMEPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.5, ALogP 2.97, HBA 7, HBD 2, PSA 107.36, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2
InChIKey: RJXJBPIINHJDPV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 354.46, ALogP 1.76, HBA 6, HBD 3, PSA 110.16, QED 0.75