lovingscience/chembl-v37-raw-activities huggingface dataset:
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 KDR
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
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 KDR
Measurement: IC50 = 10 nM (pChEMBL 8)
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 KDR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.5, ALogP 5.81, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)NC4CCCC4)cc3)c12
InChIKey: KSAXJVKDBCJSHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 352.46, ALogP 4.61, HBA 4, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)NC4CCCCC4)cc3)c12
InChIKey: COIXHPWKDBPYBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 366.49, ALogP 5, HBA 4, HBD 3, PSA 80.04, QED 0.61
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 KDR
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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 KDR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 KDR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 KDR
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 KDR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 KDR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 KDR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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 KDR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 KDR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.54, ALogP 5.95, HBA 6, HBD 3, PSA 105.82, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cncc6ccccc56)cnc(N)c34)cc2)c1
InChIKey: YQHIKVNBGDDHMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.62, ALogP 7.71, HBA 5, HBD 3, PSA 92.93, QED 0.23
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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@H](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: MGXIAUQCPAQVBR-VKYMOPELSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.56, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.44
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
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 = 229 nM (pChEMBL 6.639999866485596)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 532.65, ALogP 6.42, HBA 3, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CSC[C@H](NC(=O)COc1cccc(Nc2ccccc2)c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KAHOVIZPKWWDDX-GCELDIMASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 812.03, ALogP 4.2, HBA 10, HBD 6, PSA 169.33, QED 0.1
Compound (SMILES): CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NLPSIHQYIUXYOW-SHJYOGRKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 771.96, ALogP 3, HBA 10, HBD 5, PSA 170.19, QED 0.13
Compound (SMILES): CSC[C@H](NC(=O)c1cc(=O)c2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KMPZTBYBVXRNNV-CJFFKWHBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 758.92, ALogP 2.8, HBA 10, HBD 5, PSA 178.28, QED 0.14
Compound (SMILES): CSC[C@H](NC(=O)Cc1ccccc1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BUCXGTGXIGORNK-DYCNJNKSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 718.94, ALogP 2.93, HBA 8, HBD 5, PSA 148.07, QED 0.18
Compound (SMILES): CSC[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BAHVZVKBOWQTQO-RWIUVVJRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 712.93, ALogP 3.32, HBA 9, HBD 5, PSA 157.3, QED 0.22
Compound (SMILES): CSC[C@H](NC(=O)Cc1cccc(C)c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: RKUUAMZSZJEKQE-DYCNJNKSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 718.94, ALogP 2.93, HBA 8, HBD 5, PSA 148.07, QED 0.18
Compound (SMILES): CSC[C@H](NC(=O)Cc1ccc(C)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: OMAVDDWHFQLABL-DYCNJNKSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 718.94, ALogP 2.93, HBA 8, HBD 5, PSA 148.07, QED 0.18
Compound (SMILES): CSC[C@H](NC(=O)Cc1ccccc1N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JXPOIFQLOPSPRM-ACUZRORGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 719.93, ALogP 2.2, HBA 9, HBD 6, PSA 174.09, QED 0.14
Compound (SMILES): CSC[C@H](NC(=O)Cc1cccc(N)c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: OSOTUWUUAVSXOF-ACUZRORGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 719.93, ALogP 2.2, HBA 9, HBD 6, PSA 174.09, QED 0.14
Compound (SMILES): CSC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: RYWMWBDZOSPVOM-ACUZRORGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki <= 0.1 nM (pChEMBL 10)
Descriptors: MW 719.93, ALogP 2.2, HBA 9, HBD 6, PSA 174.09, QED 0.14
Compound (SMILES): CSC[C@H](NC(=O)Cc1ccccc1O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BJANBLOVCAEXPY-CFLSISTJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 720.91, ALogP 2.33, HBA 9, HBD 6, PSA 168.3, QED 0.16
Compound (SMILES): CSC[C@H](NC(=O)Cc1cccc(O)c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: RBPFZWDTXSAZMR-ACUZRORGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 720.91, ALogP 2.33, HBA 9, HBD 6, PSA 168.3, QED 0.16
Compound (SMILES): CSC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: OONNUXMESNYHOP-ACUZRORGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki <= 0.1 nM (pChEMBL 10)
Descriptors: MW 720.91, ALogP 2.33, HBA 9, HBD 6, PSA 168.3, QED 0.16
Compound (SMILES): COc1ccccc1CC(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IJOKPTZPLSVFMX-CPPBRJAYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 734.94, ALogP 2.63, HBA 9, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): COc1cccc(CC(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
InChIKey: CLMDKZSFODILEW-DYCNJNKSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 734.94, ALogP 2.63, HBA 9, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: GJESXLGDWNCUSK-DYCNJNKSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 734.94, ALogP 2.63, HBA 9, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: FCTXMHJXDHGIIN-ACUZRORGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki <= 0.1 nM (pChEMBL 10)
Descriptors: MW 704.92, ALogP 2.62, HBA 8, HBD 5, PSA 148.07, QED 0.18
Compound (SMILES): CN1CCCC1CCNC(=O)OCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GRHFGPUSCILVJD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 506.07, ALogP 4.45, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CN1CCCC1CCNC(=O)OCCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XVDLNIRTXGRRQZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 520.1, ALogP 4.84, HBA 5, HBD 1, PSA 78.95, QED 0.48
Compound (SMILES): O=C(NCCCn1ccnc1)OCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: USBVEDXPQQBCKJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.02, ALogP 4.25, HBA 6, HBD 1, PSA 93.53, QED 0.44
Compound (SMILES): O=C(NCCCn1ccnc1)OCCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VSYHGRQNIUNCFF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 517.05, ALogP 4.64, HBA 6, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): CN1CCN(C(=O)OCCC2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: NCESWMNJTFRVFA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 478.01, ALogP 3.62, HBA 5, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): CN1CCN(C(=O)OCCCC2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZSSRHWPWGJUBNC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 492.04, ALogP 4.01, HBA 5, HBD 0, PSA 70.16, QED 0.57
Compound (SMILES): O=C(OCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: RMCWAUUWUHKEKV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 508.04, ALogP 2.99, HBA 6, HBD 1, PSA 90.39, QED 0.62
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CNC3)cc1
InChIKey: XYRLMCYNIVWAAM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 441, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): O=C(OCCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: CBYDXWRRVYPUBV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 522.07, ALogP 3.38, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): CC(C)c1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: JCGVHNRXCIXGCT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.05, ALogP 5.96, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): O=C(OCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: HQRXYUWJSNZQRQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 546.13, ALogP 5.33, HBA 5, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): O=C(OCCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: TZFFDBICDWTCQG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 560.16, ALogP 5.72, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CN1CCc2cc(Br)c(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: QKCWJUZPSFBAKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.87, ALogP 5.6, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)OCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RSPHCRBPUSTDAH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 568.14, ALogP 5.63, HBA 5, HBD 1, PSA 78.95, QED 0.38
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)OCCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZHEYTIRGUSABKH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 582.17, ALogP 6.02, HBA 5, HBD 1, PSA 78.95, QED 0.31
Compound (SMILES): CN1CCc2cc(Cl)c(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: CUDIFALFXGTJEV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.41, ALogP 5.49, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): O=C(OCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HDJMJCHYMXISAB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 546.13, ALogP 5.33, HBA 5, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): O=C(OCCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: ACIRJCGAQPUUFQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 560.16, ALogP 5.72, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: ZVIRWXRCUVYDPI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
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: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 485.05, ALogP 5.63, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CN1CCCC1CCNC(=O)OC[C@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LXEIWDIDBCNNDC-MKXPUETBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 506.07, ALogP 4.44, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CC(C)Nc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: LQYNONCEAYAGNN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 484.07, ALogP 5.66, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): O=C(NCCCn1ccnc1)OC[C@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PFBWHSMRQDVUIR-GGAORHGYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 503.02, ALogP 4.25, HBA 6, HBD 1, PSA 93.53, QED 0.44
Compound (SMILES): CN1CCN(C(=O)OC[C@H]2CC[C@@H](c3ccccc3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: KJPZPMJTOPGUTG-IRLDBZIGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 478.01, ALogP 3.62, HBA 5, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): O=C(OC[C@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: XEFMRJOPPTYVAW-GGAORHGYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 508.04, ALogP 2.98, HBA 6, HBD 1, PSA 90.39, QED 0.62
Compound (SMILES): O=C(OC[C@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: OWIFBWCJHQUBFT-VPUSJEBWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 546.13, ALogP 5.32, HBA 5, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)OC[C@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MIKYSSMGUSODNP-PXJZQJOASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 568.14, ALogP 5.63, HBA 5, HBD 1, PSA 78.95, QED 0.38
Compound (SMILES): O=C(OC[C@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: IVHBZRJJMFGLOA-VPUSJEBWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 546.13, ALogP 5.32, HBA 5, HBD 0, PSA 70.16, QED 0.49
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: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase
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 alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu from mouse recombinant PKCalpha expressed in Escherichia coli
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
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 alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu from mouse recombinant PKCalpha expressed in Escherichia coli
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
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 wild type C1b domain of PKCdelta expressed in Escherichia coli
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 384.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): CCOC(=O)c1cnn2c1NC(c1ccccc1)C2
InChIKey: PDCZUYSAODBVDC-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 2.23, HBA 5, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): O=C(O)c1cnn2c1NC(c1ccccc1)C2
InChIKey: YFVJSSZHIKYSEF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 1.75, HBA 4, HBD 2, PSA 67.15, QED 0.82
Compound (SMILES): c1ccc(C2Cn3nccc3N2)cc1
InChIKey: SUMJAULJKPEKPB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 185.23, ALogP 2.05, HBA 3, HBD 1, PSA 29.85, QED 0.74
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: Agonist activity at human AR
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 308.3, ALogP 1.01, HBA 5, HBD 1, PSA 97.53, QED 0.79
Compound (SMILES): NC(=O)c1cnn2c1NC(c1ccccc1)C2
InChIKey: ODVQEXKMZVFOHF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 1.15, HBA 4, HBD 2, PSA 72.94, QED 0.81
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: Agonist activity at human AR
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Agonist activity at human AR
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
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: Agonist activity at human AR
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Agonist activity at human AR
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
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: Agonist activity at human AR
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
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: Agonist activity at human AR
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
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: Agonist activity at human AR
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 285.3, ALogP 1.08, HBA 4, HBD 1, PSA 84.64, QED 0.78
Compound (SMILES): COC(=O)c1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1C
InChIKey: ZDPARJPWYZMWLR-YPMHNXCESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.31, ALogP 0.56, HBA 6, HBD 1, PSA 110.94, QED 0.63
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: Agonist activity at human AR
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 339.27, ALogP 1.79, HBA 4, HBD 1, PSA 84.64, QED 0.79