lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: XPPPFLDICCXGSJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.93, ALogP 3.03, HBA 7, HBD 3, PSA 103.86, QED 0.41
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Br)cn4)cc[nH]c3=O)nc12
InChIKey: WRCHNEFMYQRRJZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 498.39, ALogP 3.13, HBA 7, HBD 3, PSA 103.86, QED 0.38
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Br)c(CO)n4)cc[nH]c3=O)nc12
InChIKey: HXZCWEOQFKZEKJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 528.41, ALogP 2.63, HBA 8, HBD 4, PSA 124.09, QED 0.29
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4ncc(Br)c4CO)cc[nH]c3=O)nc12
InChIKey: QNDDWGTUKYKHSA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 528.41, ALogP 2.63, HBA 8, HBD 4, PSA 124.09, QED 0.29
Compound (SMILES): Cc1ccn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)n1
InChIKey: SNOTWCLMAWVNNM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.52, ALogP 2.68, HBA 7, HBD 3, PSA 103.86, QED 0.43
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4nccc4C)cc[nH]c3=O)nc12
InChIKey: PEKRZORROVAFCW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 433.52, ALogP 2.68, HBA 7, HBD 3, PSA 103.86, QED 0.43
Compound (SMILES): Cc1nn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)cc1Br
InChIKey: PHKTZLASXCDJCI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.41, ALogP 3.44, HBA 7, HBD 3, PSA 103.86, QED 0.37
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4ncc(Br)c4C)cc[nH]c3=O)nc12
InChIKey: HTLNNABLOVETLI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 512.41, ALogP 3.44, HBA 7, HBD 3, PSA 103.86, QED 0.37
Compound (SMILES): Cc1nn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)cc1Cl
InChIKey: CEOXTUVGTVHTPZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in SAL cells
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 467.96, ALogP 3.33, HBA 7, HBD 3, PSA 103.86, QED 0.4
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4ncc(Cl)c4C)cc[nH]c3=O)nc12
InChIKey: WMYLLNRTTFMLHY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 467.96, ALogP 3.33, HBA 7, HBD 3, PSA 103.86, QED 0.4
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C2(Cc3ccc(Cl)cc3)COC(=O)N2)CC1
InChIKey: HEEIADDLRDTXCR-CHQVSRGASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 553.03, ALogP 4.77, HBA 5, HBD 2, PSA 87.9, QED 0.52
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C2NC(=O)CC2c2ccc(Cl)cc2)CC1
InChIKey: WQBDGDLBEOMMMM-CVCZCXRASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 537.03, ALogP 4.73, HBA 4, HBD 2, PSA 78.67, QED 0.56
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1
InChIKey: YEQFSCLZXBNXBX-VPUSJEBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 558.58, ALogP 7.55, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C2NCCC2c2ccc(Cl)cc2)CC1
InChIKey: DIRBFKOANBIWMV-LUQTXGNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 523.04, ALogP 5.2, HBA 4, HBD 2, PSA 61.6, QED 0.55
Compound (SMILES): CC(C)C[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)C2NCCC2c2ccc(Cl)cc2)CC1
InChIKey: YKILTYSZLRDQRW-LUQTXGNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 489.49, ALogP 4.83, HBA 4, HBD 2, PSA 61.6, QED 0.61
Compound (SMILES): CC(C)C[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)C2NCCC2c2ccc(Cl)cc2Cl)CC1
InChIKey: XMJCAKYPNFXGTG-KOXWRSSLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 523.94, ALogP 5.49, HBA 4, HBD 2, PSA 61.6, QED 0.53
Compound (SMILES): CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1
InChIKey: JEUSLIAZMCQUCV-SHQCIBLASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 574.58, ALogP 6.67, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)C2NCCC2c2ccc(Cl)cc2)CC1
InChIKey: VKSBNSVCGDHMDL-UTCTYZAISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.01, ALogP 3.93, HBA 4, HBD 2, PSA 61.6, QED 0.71
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)C2NCCC2c2ccc(Cl)cc2Cl)CC1
InChIKey: DMNMGAOYTCAYCS-PHBIXPCASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 493.45, ALogP 4.58, HBA 4, HBD 2, PSA 61.6, QED 0.64
Compound (SMILES): Cc1ccc(N2CCN(C(=O)C3NCCC3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: FDXHVYYDOIJMAG-QNVARPAVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 455.05, ALogP 4.1, HBA 4, HBD 2, PSA 61.6, QED 0.71
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3NCC[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: FDXHVYYDOIJMAG-IEZKXTBUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 455.05, ALogP 4.1, HBA 4, HBD 2, PSA 61.6, QED 0.71
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: HHPJEZNLVZUECA-ZSQFBXSQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.07, ALogP 4.44, HBA 4, HBD 1, PSA 52.81, QED 0.7
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(F)c3)CC2)C1
InChIKey: ILPQLCKGOBBIPI-VPUSJEBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 558.58, ALogP 7.55, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: WMQQJXYIZAVGMC-FQLPYIGMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.13, ALogP 5.22, HBA 4, HBD 1, PSA 52.81, QED 0.6
Compound (SMILES): CC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: GTBDPLQUZHAUNN-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.08, ALogP 4.36, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): CC(=O)N1CC[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: GTBDPLQUZHAUNN-YGPDHOBYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 497.08, ALogP 4.36, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)C(C)(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: FQUPYLMXSGFHKX-FQLPYIGMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 539.16, ALogP 5.38, HBA 4, HBD 1, PSA 69.88, QED 0.55
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)[C@H]3Cc4ccccc4CN3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: TWSXEPWFFLQDCT-DQRAZHGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 614.23, ALogP 5.05, HBA 5, HBD 2, PSA 81.91, QED 0.41
Compound (SMILES): COC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: QFNYNYUWRSANTP-ZSQFBXSQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.08, ALogP 4.58, HBA 5, HBD 1, PSA 79.11, QED 0.63
Compound (SMILES): COC(=O)N1CC[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: QFNYNYUWRSANTP-HRNNMHKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 513.08, ALogP 4.58, HBA 5, HBD 1, PSA 79.11, QED 0.63
Compound (SMILES): COc1cccc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(C)C)C3)CC2)c1
InChIKey: ZLIAFORUHVKWQY-NAKRPHOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 570.62, ALogP 7.42, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(O)c3)CC2)C1
InChIKey: LCQVKIHGMHPFIJ-SQHAQQRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 556.59, ALogP 7.12, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): CCOC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: KSBJLKUXYZTLEE-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.11, ALogP 4.97, HBA 5, HBD 1, PSA 79.11, QED 0.57
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1
InChIKey: GRONLKSEJFKZBS-NAKRPHOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 584.6, ALogP 7.11, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): CCOC(=O)N1CC[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: KSBJLKUXYZTLEE-YGPDHOBYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 527.11, ALogP 4.97, HBA 5, HBD 1, PSA 79.11, QED 0.57
Compound (SMILES): CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1
InChIKey: XJRKSIGWBHUEDQ-UFHPHHKVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 19720 nM (pChEMBL 4.710000038146973)
Descriptors: MW 600.6, ALogP 6.23, HBA 4, HBD 3, PSA 89.87, QED 0.33
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccnc3)CC2)C1
InChIKey: NCJKKRRMGQPBBA-RSXGOPAZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.58, ALogP 6.81, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)OC(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: XRFFPLYJFXWUFL-FQLPYIGMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.14, ALogP 5.36, HBA 5, HBD 1, PSA 79.11, QED 0.53
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ncccn3)CC2)C1
InChIKey: LOJLFMATTJZYHD-RDGATRHJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 542.57, ALogP 6.2, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1
InChIKey: JCJWFLPZJBEMKB-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 542.57, ALogP 6.2, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): O=C1C=C(Oc2ccccc2)C(=O)c2ccccc21
InChIKey: UCWKLNZSXHXPMB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibition of recombinant human GAPDH assessed as oxidative phosphorylation of D-glyceraldehyde-3-phosphate to 1,3-bisphosphoglycerate by spectrophotometric method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 250.25, ALogP 3.03, HBA 3, HBD 0, PSA 43.37, QED 0.82
Compound (SMILES): CCOC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccccc2[C@@H](N)C(C)C)CC1
InChIKey: UTSWCMIKRMXAOU-ZSQFBXSQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 513.08, ALogP 4.66, HBA 5, HBD 1, PSA 79.11, QED 0.61
Compound (SMILES): CCOC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2[C@@H](N)C(C)C)CC1
InChIKey: LPHWSPRAEPYJPV-ZSQFBXSQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 531.07, ALogP 4.8, HBA 5, HBD 1, PSA 79.11, QED 0.58
Compound (SMILES): CCOC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(Cl)cc2[C@@H](N)C(C)C)CC1
InChIKey: KUXIDPRKRBSWTL-ZSQFBXSQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 547.53, ALogP 5.31, HBA 5, HBD 1, PSA 79.11, QED 0.53
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)N(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: SXCMSCHMAVFUOD-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.13, ALogP 4.49, HBA 4, HBD 1, PSA 73.12, QED 0.62
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4)CCN3C(=O)N(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: SXCMSCHMAVFUOD-YGPDHOBYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.13, ALogP 4.49, HBA 4, HBD 1, PSA 73.12, QED 0.62
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3S(C)(=O)=O)CC2)c([C@@H](N)C(C)C)c1
InChIKey: IQJKZHROPQTKSJ-ZSQFBXSQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 533.14, ALogP 3.77, HBA 5, HBD 1, PSA 86.95, QED 0.61
Compound (SMILES): COc1ccc([C@H]2CCN(C(C)=O)[C@H]2C(=O)N2CCN(c3ccc(C)cc3[C@@H](N)C(C)C)CC2)cc1
InChIKey: FXSRIUSXIWVXSW-FQLPYIGMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 492.66, ALogP 3.71, HBA 5, HBD 1, PSA 79.11, QED 0.67
Compound (SMILES): CC(=O)N1CC[C@H](c2ccc(C)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: AZMYEWGWHFIVOA-FQLPYIGMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 476.67, ALogP 4.01, HBA 4, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): CC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: BNWZLYBYTDGSQA-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 480.63, ALogP 3.84, HBA 4, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): CC(=O)N1CC[C@H](c2ccc(C(F)(F)F)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: ARZAQFOTVNXPJI-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 530.64, ALogP 4.72, HBA 4, HBD 1, PSA 69.88, QED 0.61
Compound (SMILES): CC(=O)N1CC[C@H](c2ccccc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: OXYLGIZAXMYPCH-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.64, ALogP 3.7, HBA 4, HBD 1, PSA 69.88, QED 0.74
Compound (SMILES): CC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: GTBDPLQUZHAUNN-NPAAKHOSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 497.08, ALogP 4.36, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1
InChIKey: YIQYJBKGDDWABP-RCZVLFRGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 558.57, ALogP 5.32, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cc(Cl)ncn3)CC2)C1
InChIKey: KUUYARHPFYBLLJ-CJFMBICVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 593.01, ALogP 5.97, HBA 5, HBD 2, PSA 78.35, QED 0.32
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccncn3)CC2)C1
InChIKey: VAKGFJFMMQQEIE-RDGATRHJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [33S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 542.57, ALogP 6.2, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): CC(=O)N1CC[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: GTBDPLQUZHAUNN-MSLLRLGPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.08, ALogP 4.36, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(Cl)nn3)CC2)C1
InChIKey: NDIMKQWDXWYCJV-BWKNWUBXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 577.01, ALogP 6.86, HBA 4, HBD 1, PSA 58.12, 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](N2CCC(c3cccnn3)CC2)C1
InChIKey: OGPSQDZSEDDEAZ-RDGATRHJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 542.57, ALogP 6.2, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccnnc3)CC2)C1
InChIKey: HHNXZGIONPCERL-NOZRDPDXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 542.57, ALogP 6.2, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)C(C)(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: FQUPYLMXSGFHKX-KGPYPHOUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 539.16, ALogP 5.38, HBA 4, HBD 1, PSA 69.88, QED 0.55
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)[C@H]3Cc4ccccc4CN3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: TWSXEPWFFLQDCT-HEWHEBQFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 614.23, ALogP 5.05, HBA 5, HBD 2, PSA 81.91, QED 0.41
Compound (SMILES): CCC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: KVYNDYGEFMFXOV-UIUQJESISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 511.11, ALogP 4.75, HBA 4, HBD 1, PSA 69.88, QED 0.61
Compound (SMILES): CCCC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: UMCBQPKLWYZBPK-MHZHKKNFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 525.14, ALogP 5.14, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)C3CCC3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: PXPQDTMYWPFLRO-IGBKUBFESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 537.15, ALogP 5.14, HBA 4, HBD 1, PSA 69.88, QED 0.55
Compound (SMILES): COC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: QFNYNYUWRSANTP-RZFJZAQRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 513.08, ALogP 4.58, HBA 5, HBD 1, PSA 79.11, QED 0.63
Compound (SMILES): CCOC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1
InChIKey: KSBJLKUXYZTLEE-NPAAKHOSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 527.11, ALogP 4.97, HBA 5, HBD 1, PSA 79.11, QED 0.57
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)OC(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: XRFFPLYJFXWUFL-KGPYPHOUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDPMSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 541.14, ALogP 5.36, HBA 5, HBD 1, PSA 79.11, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RBBXAKYZNSKXEV-ASPXTORKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PCBPTHDFBQRYJN-VGPFALITSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)c1nnnn1CCOC(=O)NCCCCO
InChIKey: SRWUSHFKCBZRSV-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 499.52, ALogP 0.56, HBA 10, HBD 4, PSA 166.51, QED 0.27
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1cccc(Cl)c1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: IJNBBSZAUAATKW-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.98, ALogP 0.94, HBA 10, HBD 4, PSA 166.51, QED 0.28
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1cccc(Cl)c1Cl)c1nnnn1CCOC(=O)NCCCCO
InChIKey: FHQOGHRARWSWER-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 532.43, ALogP 1.59, HBA 10, HBD 4, PSA 166.51, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1cc(Cl)cc(Cl)c1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: LOIWNZQCRWUOEH-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 532.43, ALogP 1.59, HBA 10, HBD 4, PSA 166.51, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1C(F)(F)F)c1nnnn1CCOC(=O)NCCCCO
InChIKey: ZBLWXAFGNLSPLE-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 531.54, ALogP 1.3, HBA 10, HBD 4, PSA 166.51, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1cccc(C(F)(F)F)c1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: KGWCNSANNHPZDB-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 531.54, ALogP 1.3, HBA 10, HBD 4, PSA 166.51, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: UMEAXKQXNVLSNE-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 599.53, ALogP 2.32, HBA 10, HBD 4, PSA 166.51, QED 0.19
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1cccc(OC(F)(F)F)c1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: CMRKGEBBJQGAKL-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 547.54, ALogP 1.18, HBA 11, HBD 4, PSA 175.74, QED 0.24
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2NCC[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: DIRBFKOANBIWMV-NMVJMZGASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4 receptor assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 523.04, ALogP 5.2, HBA 4, HBD 2, PSA 61.6, QED 0.55
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccc(OC(F)(F)F)cc1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: KWEMKFUHLVVNJF-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 547.54, ALogP 1.18, HBA 11, HBD 4, PSA 175.74, QED 0.24
Compound (SMILES): CC(C)C[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)[C@@H]2NCC[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIKey: XMJCAKYPNFXGTG-JHMXWDHMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4 receptor assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 523.94, ALogP 5.49, HBA 4, HBD 2, PSA 61.6, QED 0.53
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1C#N)c1nnnn1CCOC(=O)NCCCCO
InChIKey: ORUTYLSEONZXIO-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 488.55, ALogP 0.15, HBA 11, HBD 4, PSA 190.3, QED 0.27
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2NCC[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: VKSBNSVCGDHMDL-WTIAFYNJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4 receptor assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.01, ALogP 3.93, HBA 4, HBD 2, PSA 61.6, QED 0.71
Compound (SMILES): Cc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nnnn1CCOC(=O)NCCCCO
InChIKey: AXABYTPCUMEGOG-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 477.57, ALogP 0.59, HBA 10, HBD 4, PSA 166.51, QED 0.28
Compound (SMILES): COc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nnnn1CCOC(=O)NCCCCO
InChIKey: RPYRERZMOUZWOQ-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 493.57, ALogP 0.29, HBA 11, HBD 4, PSA 175.74, QED 0.25
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCC1CCCCC1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: KECTTWCZBOAQLK-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 469.59, ALogP 0.66, HBA 10, HBD 4, PSA 166.51, QED 0.29
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1-c1ccccc1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: LRUNVTIDYBFRJM-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 539.64, ALogP 1.95, HBA 10, HBD 4, PSA 166.51, QED 0.21
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1-c1cccnc1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: CDZQCMRLZSUPOR-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 540.63, ALogP 1.35, HBA 11, HBD 4, PSA 179.4, QED 0.21
Compound (SMILES): Cc1noc(C)c1-c1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nnnn1CCOC(=O)NCCCCO
InChIKey: KUAOIHUYEOGKQH-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 558.64, ALogP 1.56, HBA 12, HBD 4, PSA 192.54, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 0.0416 nM (pChEMBL 10.380000114440918)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1Cl)c1nnnn1CCOC(=O)NCCCCO
InChIKey: NMJNSEHFFKTUAU-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 497.98, ALogP 0.94, HBA 10, HBD 4, PSA 166.51, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XJVLRYYYMKPGCM-KECVWQCXSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 760.98, ALogP 0.5, HBA 10, HBD 9, PSA 258.31, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CN(CCCCN)C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZBIUQYGNMFYKGJ-KECVWQCXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 760.98, ALogP 0.58, HBA 10, HBD 8, PSA 263.51, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(Cc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OUUOBYJEZVVMSL-KECVWQCXSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 760.98, ALogP 0.93, HBA 10, HBD 8, PSA 263.51, QED 0.07
Compound (SMILES): O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4COP(=O)(O)O)ccc23)cn1)Nc1cccc(F)c1F
InChIKey: MSOXUNRESBTCBO-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 617.55, ALogP 3.83, HBA 10, HBD 4, PSA 163.96, QED 0.13
Compound (SMILES): COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)nncc2cc1OCCCN1CCC[C@@H]1CO
InChIKey: QXESBEALAMPJGW-HXUWFJFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 567.6, ALogP 3.72, HBA 10, HBD 3, PSA 126.66, QED 0.22
Compound (SMILES): CCN(CCO)CCCOc1cc2cnnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC
InChIKey: DBCJGJODGKBPQO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 555.59, ALogP 3.58, HBA 10, HBD 3, PSA 126.66, QED 0.2
Compound (SMILES): COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)nncc2cc1OCCCN1CCC[C@@H]1CO
InChIKey: IQCOBHZLLQYSRZ-HSZRJFAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.61, ALogP 3.58, HBA 10, HBD 3, PSA 126.66, QED 0.23
Compound (SMILES): CCN(CCO)CCCOc1cc2cnnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIKey: DXGPRHXYKAXVHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 537.6, ALogP 3.44, HBA 10, HBD 3, PSA 126.66, QED 0.21
Compound (SMILES): O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1
InChIKey: GUQQPYZGQOCZDO-HSZRJFAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 519.58, ALogP 3.57, HBA 9, HBD 3, PSA 117.43, QED 0.26
Compound (SMILES): O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F
InChIKey: NZUICIGFUCOURS-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.57, ALogP 3.71, HBA 9, HBD 3, PSA 117.43, QED 0.25
Compound (SMILES): NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1
InChIKey: HXHAJRMTJXHJJZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 532.41, ALogP 3.86, HBA 6, HBD 3, PSA 109.58, QED 0.4
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3c(F)cccc3C(F)(F)F)cc2)cc1
InChIKey: OWBPDWHZXAEGMJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.47, ALogP 6.95, HBA 6, HBD 3, PSA 115.3, QED 0.21
Compound (SMILES): CO/N=C/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: MTQVBIDLIJMPSF-KTZMUZOWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 385.43, ALogP 3.04, HBA 5, HBD 2, PSA 84.3, QED 0.41
Compound (SMILES): CCO/N=C/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: LFLAFTJOXJJWMU-YCPBAFNGSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.45, ALogP 3.43, HBA 5, HBD 2, PSA 84.3, QED 0.41
Compound (SMILES): CO/N=C(\C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: BIGLUOGTKFYENL-LUOAPIJWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 399.45, ALogP 3.43, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): CCO/N=C(\C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: MQCFWAKOIXTUQK-KVSWJAHQSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.48, ALogP 3.82, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): CO/N=C(/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4)C(C)C
InChIKey: OKFRLDRBRRTBBF-BYNJWEBRSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.51, ALogP 4.07, HBA 5, HBD 2, PSA 84.3, QED 0.38
Compound (SMILES): CCO/N=C(/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4)C(C)C
InChIKey: YJQJSZIDTDMDQM-BGABXYSRSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 441.54, ALogP 4.46, HBA 5, HBD 2, PSA 84.3, QED 0.36
Compound (SMILES): C/C(=N\O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: CPZZPVRAQQJBTN-NSKAYECMSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.43, ALogP 3.26, HBA 5, HBD 3, PSA 95.3, QED 0.27
Compound (SMILES): C/C(=N\OC(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: ZZOUIAPNOGIDSZ-VFLNYLIXSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.51, ALogP 4.21, HBA 5, HBD 2, PSA 84.3, QED 0.38
Compound (SMILES): C/C(=N\OCC(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: TWTGVJCQGBDNIT-AMVVHIIESA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.54, ALogP 4.46, HBA 5, HBD 2, PSA 84.3, QED 0.36
Compound (SMILES): C/C(=N\OC(C)(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: KRCUBKFBOPSUJT-VVEOGCPPSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 441.54, ALogP 4.6, HBA 5, HBD 2, PSA 84.3, QED 0.35
Compound (SMILES): CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: DYRNPEMIQMWCED-KKMKTNMSSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.48, ALogP 3.44, HBA 6, HBD 1, PSA 73.44, QED 0.4
Compound (SMILES): CCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: LGZZNXVTSARFGV-XODNFHPESA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.51, ALogP 3.93, HBA 6, HBD 1, PSA 73.44, QED 0.4
Compound (SMILES): CCCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WUAFHKQNKVWJFU-IPPBACCNSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.54, ALogP 4.32, HBA 6, HBD 1, PSA 73.44, QED 0.38