lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C(F)(F)F)cc3)o2)cc1
InChIKey: GIPJDVJDKCZWOC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 573.38, ALogP 6.54, HBA 7, HBD 1, PSA 97.56, QED 0.26
Compound (SMILES): CCc1ccccc1N(Cc1nnc(COc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: UXYZJFQVULRSCR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 493.59, ALogP 4.92, HBA 7, HBD 0, PSA 94.76, QED 0.31
Compound (SMILES): CC(=O)c1cccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)c1
InChIKey: UUOLOHCQXWDKEB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 559.8, ALogP 7.39, HBA 6, HBD 1, PSA 70.47, QED 0.21
Compound (SMILES): CCc1ccccc1N(Cc1nnc(CNc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: SXDSYCYSUNKQBS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.6, ALogP 4.96, HBA 7, HBD 1, PSA 97.56, QED 0.33
Compound (SMILES): COc1ccc(NCc2nnc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: QABPYSVXENFUHQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.02, ALogP 5.36, HBA 7, HBD 1, PSA 97.56, QED 0.32
Compound (SMILES): CC(=O)c1ccccc1Nc1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1
InChIKey: IJVBZPDXLJKLHM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.8, ALogP 7.39, HBA 6, HBD 1, PSA 70.47, QED 0.21
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccccc3)n(CCCN3CCCCC3)c2c1
InChIKey: SZYHKHHKVALGBM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 517.76, ALogP 7.19, HBA 5, HBD 1, PSA 53.4, QED 0.26
Compound (SMILES): CCC(C)(C)c1nnc(C(=O)[C@@H]2C[C@H](F)CN2C(=O)CNC(C)(C)C)o1
InChIKey: NGSJNRVSCQGXDF-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 97200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 368.45, ALogP 2.27, HBA 6, HBD 1, PSA 88.33, QED 0.78
Compound (SMILES): COc1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: YXQLMJXUEWTNKD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 547.79, ALogP 7.2, HBA 6, HBD 1, PSA 62.63, QED 0.23
Compound (SMILES): CCC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: RQNYTCNHUXLHLD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 573.83, ALogP 7.78, HBA 6, HBD 1, PSA 70.47, QED 0.19
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: DADQHECQKQBHAW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 574.81, ALogP 6.55, HBA 6, HBD 2, PSA 82.5, QED 0.23
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(C(N)=O)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: ARZAWPCHSKVMLU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 560.79, ALogP 6.29, HBA 6, HBD 2, PSA 96.49, QED 0.24
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: PYNDPZWNELBVRJ-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 1.93, HBA 6, HBD 1, PSA 88.33, QED 0.85
Compound (SMILES): Cc1cc(C)c(-c2nnc(C(=O)[C@@H]3CCCN3C(=O)CNC(C)(C)C)o2)c(C)c1
InChIKey: GVACWCVJCLRYJG-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 398.51, ALogP 3.22, HBA 6, HBD 1, PSA 88.33, QED 0.78
Compound (SMILES): CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1nnc(C2CCCCC2)o1
InChIKey: ZKCCTJATTAIMKL-KBPBESRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 380.46, ALogP 2.63, HBA 6, HBD 1, PSA 88.33, QED 0.79
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1nnc(C2(C)CCCCC2)o1
InChIKey: FUBPVAQFPHIDBI-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 376.5, ALogP 2.85, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: ZFHQHJWWOYZMOB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 574.81, ALogP 7.15, HBA 6, HBD 2, PSA 82.5, QED 0.21
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CCCN2C(=O)CNC(C)(C)CO)o1
InChIKey: IMBLOQHQQSRBSR-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 310.35, ALogP -0.09, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): COC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: MYSIKQWSAXYSAE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 575.8, ALogP 6.98, HBA 7, HBD 1, PSA 79.7, QED 0.21
Compound (SMILES): CC(C)(CO)NCC(=O)N1CCC[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: JAWWAXWVCGDCRL-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 352.44, ALogP 0.9, HBA 7, HBD 2, PSA 108.56, QED 0.73
Compound (SMILES): CC(C)(CO)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: HBTIAXSQACJRJS-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 370.43, ALogP 0.85, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)n(CCCN3CCCCC3)c2c1
InChIKey: OSILBZOINOUKEG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 562.76, ALogP 7.1, HBA 7, HBD 1, PSA 96.54, QED 0.17
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: BZVRQLZAQWLPMV-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.51, ALogP 3.24, HBA 6, HBD 1, PSA 88.33, QED 0.65
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(F)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: MRNKXWGUIXOUOG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 535.75, ALogP 7.33, HBA 5, HBD 1, PSA 53.4, QED 0.25
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(Cl)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: NTWAGIMASKPMMC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 552.21, ALogP 7.84, HBA 5, HBD 1, PSA 53.4, QED 0.23
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(Br)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: XFORQXBHYSVKGZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 596.66, ALogP 7.95, HBA 5, HBD 1, PSA 53.4, QED 0.22
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(-c4ccccc4)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: CWAUPZCOKTXTTA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 593.86, ALogP 8.86, HBA 5, HBD 1, PSA 53.4, QED 0.16
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: VWWZJKPTRDMLGO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 609.86, ALogP 8.98, HBA 6, HBD 1, PSA 62.63, QED 0.15
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(C(=O)c4ccccc4)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: LXINWLOPLBFATO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 621.87, ALogP 8.42, HBA 6, HBD 1, PSA 70.47, QED 0.14
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(N4CCCCC4)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: QSFWMLRRGQPBOI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 600.9, ALogP 8.18, HBA 6, HBD 1, PSA 56.64, QED 0.2
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3cccnc3)n(CCCN3CCCCC3)c2c1
InChIKey: HCNXTVJEULZIBE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 518.75, ALogP 6.59, HBA 6, HBD 1, PSA 66.29, QED 0.28
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3cccc4[nH]ccc34)n(CCCN3CCCCC3)c2c1
InChIKey: SIQLELUWBJDOKJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 556.8, ALogP 7.67, HBA 5, HBD 2, PSA 69.19, QED 0.18
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccsc3)n(CCCN3CCCCC3)c2c1
InChIKey: DSOTYUUCKMODPX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 523.79, ALogP 7.25, HBA 6, HBD 1, PSA 53.4, QED 0.26
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(NCc3ccccc3)n(CCCN3CCCCC3)c2c1
InChIKey: QGVHTHKTHDECNA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 531.79, ALogP 7.06, HBA 5, HBD 1, PSA 53.4, QED 0.24
Compound (SMILES): CC(=O)c1ccc(CNc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: ISAQVBBROFXTSA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 573.83, ALogP 7.26, HBA 6, HBD 1, PSA 70.47, QED 0.19
Compound (SMILES): CC(=O)NCCNc1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1
InChIKey: UPZSWBDXOTTYST-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 526.77, ALogP 4.99, HBA 6, HBD 2, PSA 82.5, QED 0.32
Compound (SMILES): COCCNc1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1
InChIKey: ANEGFCALWBSPHV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 499.74, ALogP 5.51, HBA 6, HBD 1, PSA 62.63, QED 0.33
Compound (SMILES): CC(=O)c1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: DGVYRJCQEXONHZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.78, ALogP 7.32, HBA 5, HBD 0, PSA 58.44, QED 0.21
Compound (SMILES): COc1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: GLEYHHWFJPVBEO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 532.77, ALogP 7.12, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: FYHZCWDCUMUZDP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 560.78, ALogP 6.9, HBA 6, HBD 0, PSA 67.67, QED 0.21
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3c[nH]c4ccccc34)n(CCCN3CCCCC3)c2c1
InChIKey: CSNFLWWDJAZMCA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 541.78, ALogP 7.6, HBA 4, HBD 1, PSA 57.16, QED 0.2
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3cn(C)c4ccccc34)n(CCCN3CCCCC3)c2c1
InChIKey: IDOZVBQOJCABES-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 555.81, ALogP 7.61, HBA 5, HBD 0, PSA 46.3, QED 0.18
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3cc4ccccc4s3)n(CCCN3CCCCC3)c2c1
InChIKey: CHGWCIZLGDMPIW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 558.84, ALogP 8.33, HBA 5, HBD 0, PSA 41.37, QED 0.18
Compound (SMILES): CC(=O)c1ccc(Cc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: JPIRXQSZJGNFKV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 558.81, ALogP 7.24, HBA 5, HBD 0, PSA 58.44, QED 0.2
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: GPYSWJFQKMFJFS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 546.8, ALogP 7.05, HBA 5, HBD 0, PSA 50.6, QED 0.22
Compound (SMILES): COc1ccc(C(=O)c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: SXYITQIOONIMPP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 560.78, ALogP 6.69, HBA 6, HBD 0, PSA 67.67, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: SGKVGSSCLHVXJK-WQLSENKSSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C1Nc2ccc(O)cc2/C1=C/c1ccc[nH]1
InChIKey: SCHFNRDBLZXSFE-WDZFZDKYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb (unknown origin)
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 226.24, ALogP 2.21, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: NUKBQTLXNISBTR-GHXNOFRVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 240.26, ALogP 2.52, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O
InChIKey: DVDWIPVKYMAQFW-GIFXNVAJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Antagonist activity against human motilin receptor in aequoscreen cells assessed as inhibition of motilin induced calcium release by aequorin assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 577.65, ALogP 1.93, HBA 6, HBD 5, PSA 134.58, QED 0.38
Compound (SMILES): CNC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: PLHRYBWQMPIXPZ-RMTZWNOUSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Antagonist activity against human motilin receptor in aequoscreen cells assessed as inhibition of motilin induced calcium release by aequorin assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 558.12, ALogP 1.83, HBA 6, HBD 5, PSA 120.59, QED 0.38
Compound (SMILES): CNC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O
InChIKey: UQUFTFPWPQCIJD-RMTZWNOUSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Antagonist activity against human motilin receptor in aequoscreen cells assessed as inhibition of motilin induced calcium release by aequorin assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 591.68, ALogP 2.19, HBA 6, HBD 5, PSA 120.59, QED 0.36
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O
InChIKey: SISNPNGRBBSGJD-CMTIAEDTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Antagonist activity against human motilin receptor in aequoscreen cells assessed as inhibition of motilin induced calcium release by aequorin assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 572.15, ALogP 2.17, HBA 6, HBD 4, PSA 111.8, QED 0.44
Compound (SMILES): Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: ZYTRQJFBKVMEAK-XFFZJAGNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by ELISA-based kinase assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 225.25, ALogP 2.09, HBA 2, HBD 3, PSA 70.91, QED 0.51
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC(=N)N)NC1=O
InChIKey: FOPMEOGNSDLKOM-GIFXNVAJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Antagonist activity against human motilin receptor in aequoscreen cells assessed as inhibition of motilin induced calcium release by aequorin assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 619.69, ALogP 1.46, HBA 6, HBD 7, PSA 170.46, QED 0.2
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN2CCCC2)NC1=O
InChIKey: OFPZBHFQGCIGNM-IUAQSZDVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Antagonist activity against human motilin receptor in aequoscreen cells assessed as inhibition of motilin induced calcium release by aequorin assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 631.74, ALogP 3.07, HBA 6, HBD 4, PSA 111.8, QED 0.4
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cn2cccn2)NC1=O
InChIKey: WIDBVUQLEVBIGW-FULLSBAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Antagonist activity against human motilin receptor in aequoscreen cells assessed as inhibition of motilin induced calcium release by aequorin assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 595.14, ALogP 2.5, HBA 7, HBD 4, PSA 126.38, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(=O)O)cc2Cl)c(Cl)c1
InChIKey: XHGMYKUMNYJNAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 480.38, ALogP 4.7, HBA 7, HBD 2, PSA 110, QED 0.49
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C(=O)O)cc1Cl
InChIKey: KMSOGCRKDIIWQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.33, ALogP 4.28, HBA 7, HBD 2, PSA 110, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1
InChIKey: QHEVATMKWCXSFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.41, ALogP 3.22, HBA 8, HBD 2, PSA 132.86, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: DTZKZNPNNCEVDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 598.56, ALogP 7.03, HBA 7, HBD 2, PSA 110, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(CCC(=O)O)cc2Cl)c(Cl)c1
InChIKey: YWFCIRVBIKEMHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.43, ALogP 5.01, HBA 7, HBD 2, PSA 110, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C#CC(=O)O)cc2Cl)c(Cl)c1
InChIKey: OKDKQGCRSIBHSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 504.4, ALogP 4.43, HBA 7, HBD 2, PSA 110, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C#CCCO)cc2Cl)c(Cl)c1
InChIKey: IGFYSEGGTKFZIF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.44, ALogP 4.73, HBA 7, HBD 2, PSA 92.93, QED 0.37
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C#CCCO)cc1Cl
InChIKey: YGWYLCTVXDISQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.4, ALogP 4.31, HBA 7, HBD 2, PSA 92.93, QED 0.38
Compound (SMILES): CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)C(=O)O
InChIKey: VTDODEQREQSSAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 530.44, ALogP 5.04, HBA 7, HBD 2, PSA 110, QED 0.33
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1
InChIKey: XKPJTOHUPQWSOJ-HSZRJFAPSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.57, ALogP 3.58, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)NCC(=O)O)cc2Br)ccc1O
InChIKey: BNNHEVBGBFFKOC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 501.17, ALogP 4.58, HBA 4, HBD 3, PSA 95.86, QED 0.52
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](C)C(=O)O)cc2Br)ccc1O
InChIKey: GJHNXKYHUKQSDL-NSHDSACASA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 515.2, ALogP 4.96, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C)C(=O)O)cc2Br)ccc1O
InChIKey: GJHNXKYHUKQSDL-LLVKDONJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 515.2, ALogP 4.96, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)ccc1O
InChIKey: QDOUMGDWMBUGEC-FQEVSTJZSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 543.25, ALogP 5.6, HBA 4, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](C(=O)O)C(C)C)cc2Br)ccc1O
InChIKey: QDOUMGDWMBUGEC-HXUWFJFHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 543.25, ALogP 5.6, HBA 4, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)c3ccccc3)cc2Br)ccc1O
InChIKey: RTHIDWPAXBKXPV-QHCPKHFHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 577.27, ALogP 6.32, HBA 4, HBD 3, PSA 95.86, QED 0.29
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](C(=O)O)c3ccccc3)cc2Br)ccc1O
InChIKey: RTHIDWPAXBKXPV-HSZRJFAPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 577.27, ALogP 6.32, HBA 4, HBD 3, PSA 95.86, QED 0.29
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2Br)ccc1O
InChIKey: PVUIJHOHMVLYQT-INIZCTEOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 559.21, ALogP 4.42, HBA 5, HBD 4, PSA 133.16, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](CC(=O)O)C(=O)O)cc2Br)ccc1O
InChIKey: PVUIJHOHMVLYQT-MRXNPFEDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 559.21, ALogP 4.42, HBA 5, HBD 4, PSA 133.16, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)cc(F)c1O
InChIKey: MBDWXBYHNXYRAW-IBGZPJMESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 561.24, ALogP 5.74, HBA 4, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)cc(Cl)c1O
InChIKey: LETOFLYMWYPOIY-IBGZPJMESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 577.7, ALogP 6.25, HBA 4, HBD 3, PSA 95.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)cc(C(C)C)c1O
InChIKey: QIPJDYIHXFNJAE-FQEVSTJZSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 557.28, ALogP 5.91, HBA 4, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): Nc1nc(O)c2ncn(CCCCC(F)(F)P(=O)(O)O)c2n1
InChIKey: JANQQPWTLXUSCD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in Cellulomonas sp
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 337.22, ALogP 1.05, HBA 7, HBD 4, PSA 147.38, QED 0.45
Compound (SMILES): Nc1nc2c(CCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: OISKFAFOKMNXNK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of bovine PNP using 7-methylguanosine as substrate by spectrophotometric based coupled assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 336.24, ALogP 1.32, HBA 4, HBD 5, PSA 145.09, QED 0.4
Compound (SMILES): Nc1nc2c(CCCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: OUWQMLDMMGTQER-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP in presence of 1 mM phosphate
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 350.26, ALogP 1.71, HBA 4, HBD 5, PSA 145.09, QED 0.38
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccn2)CC1
InChIKey: PHGVYKVBWHVXMK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 390.49, ALogP 3.86, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4)n3C)ccc2c1
InChIKey: GVSGFNAEUPRUIM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 453.57, ALogP 5.72, HBA 5, HBD 0, PSA 63, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGFR1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): O=S(=O)(C1=C(Cl)NC2SC=CN12)c1cn(C2CCNC2)c2ncccc12
InChIKey: JLAWXYIPKGMPKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.92, ALogP 2.12, HBA 8, HBD 2, PSA 79.26, QED 0.75
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
InChIKey: NHFFWJHSJOPKFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.95, ALogP 2.46, HBA 8, HBD 1, PSA 70.47, QED 0.76
Compound (SMILES): CCN1CCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
InChIKey: GDVOGCNBWCWEPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.98, ALogP 2.85, HBA 8, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): O=S(=O)(C1=C(Cl)NC2SC=CN12)c1cn(C2CCCNC2)c2ncccc12
InChIKey: AMYAFRNDXPYXNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.95, ALogP 2.51, HBA 8, HBD 2, PSA 79.26, QED 0.73
Compound (SMILES): CN1CCCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
InChIKey: AGURDUIHGPJRCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.98, ALogP 2.85, HBA 8, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
InChIKey: HNXCSVZLBCMJNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 452.01, ALogP 3.24, HBA 8, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): CC(C)N1CCCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
InChIKey: DHDLGBHAWVJLTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.03, ALogP 3.63, HBA 8, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): O=C(CCc1ccn(-c2ccc(O)cn2)n1)Nc1ccccc1C(=O)O
InChIKey: PLXBCICQWMMKFY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.35, ALogP 2.24, HBA 6, HBD 3, PSA 117.34, QED 0.63
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccccc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: VMMSXEPJIRGODV-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.38, ALogP 3.49, HBA 4, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc(F)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: XDQKNXBLASGZHN-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.37, ALogP 3.63, HBA 4, HBD 1, PSA 55.04, QED 0.55
Compound (SMILES): COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIKey: RHQLNMNKTIOREN-AOIWGVFYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 326.39, ALogP 4.26, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
InChIKey: QJSMFUTULGSHNQ-ZOBUZTSGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 318.32, ALogP 4.36, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CC(F)(F)C[C@@H]21
InChIKey: GPFRMIHXGMVMGF-BZSNNMDCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at ERalpha
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 362.37, ALogP 4.51, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): COCc1cc(O)cc2c1O[C@H](c1ccc(O)cc1)[C@@H]1CC(F)(F)C[C@H]21
InChIKey: GPFRMIHXGMVMGF-KZNAEPCWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at ERalpha
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.37, ALogP 4.51, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cn1
InChIKey: IFKWHPAWYJARQJ-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of DPP3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.39, ALogP 2.9, HBA 6, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): OC(CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: PITGAFMHSKTZOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): OC(CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: NILCXRPLMSLFEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 340.47, ALogP 3.47, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): OC(CNC1CCCC1)COc1cccc2[nH]ccc12
InChIKey: NJLIMDZJYJOPOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 274.36, ALogP 2.44, HBA 3, HBD 3, PSA 57.28, QED 0.76
Compound (SMILES): OC(CNC1CCCCCC1)COc1cccc2[nH]ccc12
InChIKey: ZGTRLWZJTLPALO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 302.42, ALogP 3.22, HBA 3, HBD 3, PSA 57.28, QED 0.72
Compound (SMILES): CCC(CC)NCC(O)COc1cccc2[nH]ccc12
InChIKey: KPSXOWDYMRQPSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 276.38, ALogP 2.69, HBA 3, HBD 3, PSA 57.28, QED 0.69
Compound (SMILES): c1cc(OCCCNC2CCCC2)c2cc[nH]c2c1
InChIKey: IYOLOIDWTZSJFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 258.36, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.78
Compound (SMILES): O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: PITGAFMHSKTZOO-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): O[C@@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: NILCXRPLMSLFEG-HQHQJUQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 340.47, ALogP 3.47, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): O[C@@H](CNC1C2CC3CC(C2)CC1C3)COc1cccc2[nH]ccc12
InChIKey: YBHDYSORKFCAGR-KNVKKHEKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.47, ALogP 3.32, HBA 3, HBD 3, PSA 57.28, QED 0.76
Compound (SMILES): O[C@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: PITGAFMHSKTZOO-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): O[C@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: NILCXRPLMSLFEG-JRQWYPPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5-HT-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.47, ALogP 3.47, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): OC(CCNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: MHFMDGBQUBZJAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as 5-HT-stimulated [35S]GTPgammaS binding
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 302.42, ALogP 3.22, HBA 3, HBD 3, PSA 57.28, QED 0.74
Compound (SMILES): CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: OFNOTFBPXMBPPC-AZGAKELHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 531.53, ALogP 4.92, HBA 4, HBD 1, PSA 69.88, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: HSIYJWUPHNPTOY-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 549.52, ALogP 5.06, HBA 4, HBD 1, PSA 69.88, QED 0.5