lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CCNCC2(N(C)C)COc3ccccc3OC2)cc1
InChIKey: PLQQFQYHSIBALT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.47, ALogP 2.9, HBA 4, HBD 1, PSA 33.73, QED 0.82
Compound (SMILES): CN(C)C1(CNCCc2ccc(Cl)cc2)COc2ccccc2OC1
InChIKey: SJUDKHLUHJDELT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.88, ALogP 3.24, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): CC(C)c1ccc(CCNCC2(N(C)C)COc3ccccc3OC2)cc1
InChIKey: LAYPCPWQLOVMFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.52, ALogP 3.71, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): COc1ccc(CCNCC2(N(C)C)COc3ccccc3OC2)cc1
InChIKey: NEJXTPAHRJINQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 356.47, ALogP 2.6, HBA 5, HBD 1, PSA 42.96, QED 0.77
Compound (SMILES): CN(C)C1(CNCCc2c(Cl)cccc2Cl)COc2ccccc2OC1
InChIKey: NTVCTXKXWYXMHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 395.33, ALogP 3.9, HBA 4, HBD 1, PSA 33.73, QED 0.75
Compound (SMILES): CN(C)C1(CNCCc2ccccc2F)COc2ccccc2OC1
InChIKey: QJZTYRBARUHAQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 344.43, ALogP 2.73, HBA 4, HBD 1, PSA 33.73, QED 0.82
Compound (SMILES): CN(CCc1ccccc1)CC1(N(C)C)COc2ccccc2OC1
InChIKey: NOVHBLUNWGORLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 340.47, ALogP 2.93, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): c1ccc(CCNCC2(N3CCCC3)COc3ccccc3OC2)cc1
InChIKey: SDANSUYLLDYVEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 352.48, ALogP 3.12, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): c1ccc(CCNCC2(N3CCCCC3)COc3ccccc3OC2)cc1
InChIKey: NXYSORJHLYHQML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 366.51, ALogP 3.51, HBA 4, HBD 1, PSA 33.73, QED 0.79
Compound (SMILES): CN(C)C1(CNCC2CCCCC2)COc2ccccc2OC1
InChIKey: FWARLZJUQIRKFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 318.46, ALogP 2.93, HBA 4, HBD 1, PSA 33.73, QED 0.9
Compound (SMILES): CN(C)C1(CNCCC2CCCC2)COc2ccccc2OC1
InChIKey: YRAPYXYTEMMURR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 318.46, ALogP 2.93, HBA 4, HBD 1, PSA 33.73, QED 0.82
Compound (SMILES): CN(C)C1(CNCCC2CCCCC2)COc2ccccc2OC1
InChIKey: XRWFEGDYDKMREJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 332.49, ALogP 3.32, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): CN(C)C1(CNCCC2CCCCCC2)COc2ccccc2OC1
InChIKey: YKESQPGCPVQXIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.52, ALogP 3.71, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): CN(C)C1(CNCCC23CC4CC(CC(C4)C2)C3)COc2ccccc2OC1
InChIKey: CWHBWBZGFMIKAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 384.56, ALogP 3.95, HBA 4, HBD 1, PSA 33.73, QED 0.75
Compound (SMILES): CN(C)C1(CNCCC2CCOCC2)COc2ccccc2OC1
InChIKey: OQSIDBCKNRLVHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.46, ALogP 2.16, HBA 5, HBD 1, PSA 42.96, QED 0.81
Compound (SMILES): CN(C)C1(CNCC=C2CCOCC2)COc2ccccc2OC1
InChIKey: TUWSHNPHYLLLCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 332.44, ALogP 2.08, HBA 5, HBD 1, PSA 42.96, QED 0.66
Compound (SMILES): CN(C)C1(CNCCC2CCSCC2)COc2ccccc2OC1
InChIKey: MMHVHROUFYSFCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.53, ALogP 2.88, HBA 5, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): CN(C)C1(CNCCC2=CCSCC2)COc2ccccc2OC1
InChIKey: YTSWRFHHGNPXRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.51, ALogP 2.8, HBA 5, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): CN(C)C1(CNCCC2CCC(O)CC2)COc2ccccc2OC1
InChIKey: ONSBLCCSCRKRKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.49, ALogP 2.29, HBA 5, HBD 2, PSA 53.96, QED 0.77
Compound (SMILES): CN(C)C1(CNCCC2CCC(CO)CC2)COc2ccccc2OC1
InChIKey: VODYLGKYBHYDON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.51, ALogP 2.54, HBA 5, HBD 2, PSA 53.96, QED 0.73
Compound (SMILES): CN(C)C1(CNCCC2CCOCC2)COc2ccc(F)cc2OC1
InChIKey: BOXRBFJLKOMZNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 352.45, ALogP 2.3, HBA 5, HBD 1, PSA 42.96, QED 0.8
Compound (SMILES): CN(C)C1(CNCCC2CCOCC2)COc2cc(Cl)c(Cl)cc2OC1
InChIKey: RXLCWZMWTUZMFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 403.35, ALogP 3.47, HBA 5, HBD 1, PSA 42.96, QED 0.74
Compound (SMILES): CN(C)C1(CCCCC2CCCCC2)COc2ccccc2OC1
InChIKey: MREDDVDVVADTHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 331.5, ALogP 4.9, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): CN(C)C1(CC2CCCCC2)COc2ccccc2OC1
InChIKey: XQEWLUVUJCPQTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 289.42, ALogP 3.73, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): O=C1N=C(N[C@@H](CO)Cc2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIKey: KKCUZFMLJMQYMJ-RXWSAZGZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Antiproliferative activity against human HCT116 cells
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.48, ALogP 3.4, HBA 5, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIKey: FITGAYHGSUWBQP-VBNMPBEYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 371.47, ALogP 4.35, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3cccc(Br)c3)ncc2Cl)cc1
InChIKey: HXPISZQYKPVCLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.74, ALogP 5.5, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCO)cc3)ncc2Cl)cc1
InChIKey: PLRCXTHWEOUWPE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.9, ALogP 4.27, HBA 5, HBD 3, PSA 84.06, QED 0.59
Compound (SMILES): CNCCc1ccc(Nc2ncc(Cl)c(-c3ccc(C(C)(C)N)cc3)n2)cc1
InChIKey: VZLVPTSUFJDRRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 395.94, ALogP 4.5, HBA 5, HBD 3, PSA 75.86, QED 0.55
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3ccc(C(C)(C)N)cc3)n2)cc1
InChIKey: DAKPITMJALLHHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.97, ALogP 4.84, HBA 5, HBD 2, PSA 67.07, QED 0.58
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCCC4)cc3)ncc2Cl)cc1
InChIKey: XPLSUUKNUUIIKH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436, ALogP 5.37, HBA 5, HBD 2, PSA 67.07, QED 0.52
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl)cc1
InChIKey: CJSSYVIHFXDFFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 452, ALogP 4.61, HBA 6, HBD 2, PSA 76.3, QED 0.55
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4ccc(C(C)(C)N)cc4)n3)cc2)CC1
InChIKey: YDKJOUUUDAWZQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 465.05, ALogP 4.52, HBA 6, HBD 2, PSA 70.31, QED 0.54
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3cccs3)n2)cc1
InChIKey: SXGDTPHXBFVMQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.9, ALogP 4.71, HBA 5, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Cc1nc(C)c(-c2nc(Nc3ccc(CCN(C)C)cc3)ncc2Cl)s1
InChIKey: QQQCVHLZASHOEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.94, ALogP 4.72, HBA 6, HBD 1, PSA 53.94, QED 0.66
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: AIEHUMVISDRBPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.91, ALogP 5.13, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3cccc4[nH]ccc34)n2)cc1
InChIKey: MYCZGGLQZWGNBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.91, ALogP 5.13, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3ccc4[nH]ccc4c3)n2)cc1
InChIKey: VUJMNSOQVISCPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 391.91, ALogP 5.13, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3ccc4cc[nH]c4c3)n2)cc1
InChIKey: LHOZDNGAEMLEKU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.91, ALogP 5.13, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3cccc4cc[nH]c34)n2)cc1
InChIKey: RPMFWSSGRKNJRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 391.91, ALogP 5.13, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)cc1
InChIKey: FOMRZRWSFDKYMM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 392.89, ALogP 4.52, HBA 5, HBD 2, PSA 69.73, QED 0.5
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2Cl)CC1)c1cccc2ccccc12
InChIKey: QHEPENLIPGXKBC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.9, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIKey: GFMLSFXYFKGRNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.99, ALogP 4.81, HBA 5, HBD 2, PSA 60.08, QED 0.44
Compound (SMILES): Clc1cnc(Nc2ccc(CCN3CCCC3)cc2)nc1-c1ccc2cc[nH]c2c1
InChIKey: RBWPUACOPXHFHA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.94, ALogP 5.66, HBA 4, HBD 2, PSA 56.84, QED 0.42
Compound (SMILES): CCN1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4ccc5cc[nH]c5c4)n3)cc2)CC1
InChIKey: LSPQVYOMPRTETO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 461.01, ALogP 5.2, HBA 5, HBD 2, PSA 60.08, QED 0.4
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Cl)c2)CC1)c1cccc2ccccc12
InChIKey: OSZCDLPLSILDJI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 378.9, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cccc2ccccc12
InChIKey: AMSZGBUGZFGZJO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 378.9, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Br)c2)CC1)c1cccc2ccccc12
InChIKey: USZMCEOIEOTIGM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.35, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Br)cc2)CC1)c1cccc2ccccc12
InChIKey: VTZMBDSQDSHYAV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 423.35, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cccc2ccccc12
InChIKey: VBNSVZJXNCJNBQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.45, ALogP 5.25, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(NC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1cccc2ccccc12
InChIKey: HTWMHCRDLFZCSF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 412.45, ALogP 5.25, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(NC1CCN(Cc2c(F)c(F)c(F)c(F)c2F)CC1)c1cccc2ccccc12
InChIKey: WXRZDMHREPYMPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.41, ALogP 4.93, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)c3cccc4ccccc34)CC2)c1
InChIKey: IGOGDWBPFWVELC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 374.48, ALogP 4.24, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3cccc4ccccc34)CC2)cc1
InChIKey: QOICCLVUAPVLKX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 374.48, ALogP 4.24, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1ccccc1CN1CCC(NC(=O)c2cccc3ccccc23)CC1
InChIKey: QOWCJLPVORHIJU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 358.49, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)c3cccc4ccccc34)CC2)c1
InChIKey: ABLMFJDRLGQBCM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 358.49, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)c3cccc4ccccc34)CC2)cc1
InChIKey: ROVYURHDYDKHRR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.49, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2Cl)CC1)c1ccc2ccccc2c1
InChIKey: OGAMIWVPVLENHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 378.9, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: XJKGXEWUXUVHHF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.9, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: ULICRIREJYIHKT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.9, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Br)c2)CC1)c1ccc2ccccc2c1
InChIKey: KMQWTBGTEFASGU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 423.35, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Br)cc2)CC1)c1ccc2ccccc2c1
InChIKey: WZCSZVSNRKEGGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 423.35, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIKey: WEZFXYNXVOPBCW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 412.45, ALogP 5.25, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(NC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc2ccccc2c1
InChIKey: STOCYDYRKOTYJF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.45, ALogP 5.25, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccc2ccccc2c1
InChIKey: BAYSOSKDAJWQFJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 389.45, ALogP 4.14, HBA 4, HBD 1, PSA 75.48, QED 0.53
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: NLDBXSFARMMQPP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.48, ALogP 4.24, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: BMENEVRAHJCDMQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.48, ALogP 4.24, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1ccccc1CN1CCC(NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: JIGJYOFQTSHTPK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 358.49, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: ODAYOBXFPHHOMA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.49, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: RBTINXLOMJSVQS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.49, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(NC1CCN(Cc2ccccn2)CC1)c1ccc2ccccc2c1
InChIKey: AOJMRZFTTRWBLI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.45, ALogP 3.63, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=C(NC1CCN(Cc2cccnc2)CC1)c1ccc2ccccc2c1
InChIKey: KQJONGKWMANDMM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.45, ALogP 3.63, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=C(NC1CCN(Cc2ccncc2)CC1)c1ccc2ccccc2c1
InChIKey: VWBKZCSHPWNKCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.45, ALogP 3.63, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=C(CCCCCC(Cc1ccccc1)C(=O)NO)Nc1ccccc1
InChIKey: DPPQTBNAWODKHL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLaS3 cells preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 45 mins by ELISA
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.34
Compound (SMILES): C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: WQLVFSAGQJTQCK-CAKNJAFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 414.63, ALogP 5.71, HBA 3, HBD 1, PSA 38.69, QED 0.52
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: MSMWLYVCXWTJMM-JRFVFWCSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human A549 cells assessed as repression of human IL6
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.45, ALogP 5.24, HBA 3, HBD 1, PSA 38.05, QED 0.66
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccsc1
InChIKey: CEGTZPFCUQUJQF-PUHATCMVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.51, ALogP 5.55, HBA 4, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1ccsc1
InChIKey: TYVSKDRIADGEGC-HJNYFJLDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human A549 cells assessed as repression of human IL6
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.49, ALogP 5.16, HBA 4, HBD 1, PSA 38.05, QED 0.68
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccsc1
InChIKey: TYVSKDRIADGEGC-FCEUIQTBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human A549 cells assessed as repression of human IL6
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 380.49, ALogP 5.16, HBA 4, HBD 1, PSA 38.05, QED 0.68
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NC1Cc2ccccc2CN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
InChIKey: BXHDPGPLCWBTJR-OLTOIJSYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human MC1R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1064.26
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: PVCJCCYBNKILDR-FUHNRYBUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human MC1R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1004.21
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1csc2ccccc12
InChIKey: FJQOIKVDJJOXNL-RZFJZAQRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human A549 cells assessed as repression of human IL6
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.55, ALogP 6.32, HBA 4, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1csc2ccccc12
InChIKey: FJQOIKVDJJOXNL-RCXJIHSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human A549 cells assessed as repression of human IL6
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.55, ALogP 6.32, HBA 4, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: SHVFCFMJFUMOGL-FUHNRYBUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human MC1R expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1038.65
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: QUNJOVXJJGQTDV-JREFWSLKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1054.27
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZPANOUCVWZTSLE-VIONFHLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effect on human MC3R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1032.22
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIKey: XQQWCGJGUHJSLR-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.72, ALogP 7, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
InChIKey: DJGRPCMFVIBSFC-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.78, ALogP 7.79, HBA 4, HBD 0, PSA 24.94, QED 0.22
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIKey: SUUSHNJKHBMTFM-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.72, ALogP 5.48, HBA 6, HBD 0, PSA 43.4, QED 0.28
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1cccc2ccccc12
InChIKey: FWLWRHKXDGEBTC-PKXQUSJVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human A549 cells assessed as repression of human IL6
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 424.52, ALogP 6.25, HBA 3, HBD 1, PSA 38.05, QED 0.42
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cccc2ccccc12
InChIKey: FWLWRHKXDGEBTC-KZQOYIJHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human A549 cells assessed as repression of human IL6
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 424.52, ALogP 6.25, HBA 3, HBD 1, PSA 38.05, QED 0.42
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1coc2ccccc12
InChIKey: YJEUJRJKVSDUPL-RZFJZAQRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human A549 cells assessed as repression of human IL6
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.48, ALogP 5.85, HBA 4, HBD 1, PSA 51.19, QED 0.46
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1coc2ccccc12
InChIKey: YJEUJRJKVSDUPL-RCXJIHSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human A549 cells assessed as repression of human IL6
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.48, ALogP 5.85, HBA 4, HBD 1, PSA 51.19, QED 0.46
Compound (SMILES): CC(C)(O)CC[C@@H](CN)C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1
InChIKey: CDMIHUXRKUKJQL-OUOWLKGYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Affinity at CCL3
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 468.57, ALogP 2.99, HBA 6, HBD 4, PSA 121.36, QED 0.34
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1
InChIKey: HQLNLEFFXBXJIW-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Affinity at CCL3
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 376.86, ALogP 3.59, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)O
InChIKey: MNFOTYUAQGGSMJ-LSDHHAIUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Affinity at CCL3
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 434.89, ALogP 3.68, HBA 4, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)NCCN
InChIKey: LDTGCHHJRLKARY-DLBZAZTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Affinity at CCL3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 476.98, ALogP 2.67, HBA 5, HBD 2, PSA 87.9, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1NC(=O)NCCN
InChIKey: CSQYMOVFKFPVDB-DLBZAZTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Affinity at CCL3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492, ALogP 3.06, HBA 5, HBD 3, PSA 99.93, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CC(=O)O
InChIKey: RXOZQRSGERTCJX-JKSUJKDBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Affinity at CCL3
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.92, ALogP 3.61, HBA 4, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): COS(=O)(=O)NC(=O)Cc1cc(Cl)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: PKPSNPAVDRFCKI-DLBZAZTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Affinity at CCL3
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 542.03, ALogP 2.53, HBA 7, HBD 1, PSA 105.25, QED 0.52
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)CCC(=O)O
InChIKey: TUQWRSJSWFVFSD-DLBZAZTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Affinity at CCL3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.96, ALogP 4.03, HBA 5, HBD 1, PSA 87.15, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)O
InChIKey: LODQAVBQKGQCJA-JKSUJKDBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Affinity at CCL3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 484.98, ALogP 3.37, HBA 5, HBD 1, PSA 87.15, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CCC1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-QOBPCVTDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-DWXRJYCRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-WXTAPIANSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@H]1CN(c2ccc3cc(F)ccc3c2)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: RRWISUYOSRHAFZ-QYBDOPJKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc3cc(F)ccc3c2)CC1
InChIKey: LSKWSFUPQIOHOG-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 433.53, ALogP 3.9, HBA 4, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: WNCRJQLQHVFPBO-PPHZAIPVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 454.57, ALogP 4.02, HBA 5, HBD 1, PSA 82.59, QED 0.63
Compound (SMILES): N#Cc1ccc2c(N3CCN(CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)cccc2c1
InChIKey: IRSJJJFRMIQSOE-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 82.59, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O
InChIKey: SVSYJTYGPLVUOZ-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.2, ALogP 4.05, HBA 3, HBD 2, PSA 76.88, QED 0.72
Compound (SMILES): Clc1ccc(-n2ccc3ccccc32)cc1
InChIKey: KHYIDGIPLSNPHO-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 227.69, ALogP 4.28, HBA 1, HBD 0, PSA 4.93, QED 0.58
Compound (SMILES): Clc1cccc(Nc2ccc3ccccc3c2)c1
InChIKey: XEYHIIBYEOWKLL-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd < 10000 nM (pChEMBL 5)
Descriptors: MW 253.73, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CC1(C)NC(=O)N(C/C(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)=N/O)C1=O
InChIKey: XRXOKKLROFIKEH-YSMPRRRNSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd < 10000 nM (pChEMBL 5)
Descriptors: MW 451.4, ALogP 3.79, HBA 6, HBD 2, PSA 100.46, QED 0.29
Compound (SMILES): Brc1cccc(-c2cnc3ccccc3c2)c1
InChIKey: IZZKXRUCFMLTKZ-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 284.16, ALogP 4.66, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BJRNKVDFDLYUGJ-RMPHRYRLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16-F1 cells
Measurement: IC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 272.25, ALogP -1.43, HBA 7, HBD 5, PSA 119.61, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2O)[nH]c1=O
InChIKey: LLBAPJVAKZDUIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.31, ALogP 3.29, HBA 3, HBD 2, PSA 76.88, QED 0.76
Compound (SMILES): N#Cc1c(-c2cc(Cl)ccc2Cl)cc(-c2cc(-c3ccccc3)ccc2O)[nH]c1=O
InChIKey: LWJXZHBKKRIBDK-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.29, ALogP 6.26, HBA 3, HBD 2, PSA 76.88, QED 0.4
Compound (SMILES): N#Cc1c(-c2cc(Cl)ccc2Cl)cc(-c2cc(C3CCCC3)ccc2O)[nH]c1=O
InChIKey: LDKWIJMNHXVJGA-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.32, ALogP 6.25, HBA 3, HBD 2, PSA 76.88, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: BXGCCZDRUAOMRC-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 457.64, ALogP 3.89, HBA 5, HBD 1, PSA 61.88, QED 0.68