lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: GMUZURIIVQVTEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 310.4, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: SNSBQQKMJWPBHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 324.42, ALogP 4.39, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: QMNIWLSHBOAIRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 338.45, ALogP 4.78, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: VEZUYUPQRWMWRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.48, ALogP 5.17, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: OGGMZCFUDVJLKS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.51, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: ZGIRHUKIUUZULV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 380.53, ALogP 5.95, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: DJJGUBUFSOKYKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 394.56, ALogP 6.34, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): CCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: ZNGFRXRQAQBPRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.59, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: XAKZYHYSMQNRQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 422.61, ALogP 7.12, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: NPPKYDWIWISSQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.64, ALogP 7.51, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: XXFMZCBWGTZGPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 450.67, ALogP 7.9, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): NCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: NPXZKPMDXMXGDW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.44, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.88
Compound (SMILES): NCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: FBJGCUBGHZNZIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 353.47, ALogP 3.72, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): NCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: UTIXCFWOKAICCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 367.49, ALogP 4.11, HBA 4, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): NCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: AANNUKSOCVVCRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 381.52, ALogP 4.5, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): NCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: ZFBIQOOTKQCTMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.55, ALogP 4.89, HBA 4, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): NCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: QWGJSLGCLDLRCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 409.57, ALogP 5.28, HBA 4, HBD 2, PSA 67.59, QED 0.52
Compound (SMILES): NCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: CPDOURDQZZGXQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 423.6, ALogP 5.67, HBA 4, HBD 2, PSA 67.59, QED 0.46
Compound (SMILES): NCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: AKXIVMUNQXHFIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 437.63, ALogP 6.06, HBA 4, HBD 2, PSA 67.59, QED 0.4
Compound (SMILES): NCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: SJQCPEITVGUNOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 451.66, ALogP 6.45, HBA 4, HBD 2, PSA 67.59, QED 0.34
Compound (SMILES): NCCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: ZTPMTVFZFFNGGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.68, ALogP 6.84, HBA 4, HBD 2, PSA 67.59, QED 0.3
Compound (SMILES): NCCCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: ZGRDNSWDDZYGAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 479.71, ALogP 7.23, HBA 4, HBD 2, PSA 67.59, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: SMJZXEGGFGRWAA-LJAQVGFWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 556.66, ALogP 4.63, HBA 7, HBD 5, PSA 126.92, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: KXDZFZWHYIWOHI-XIFFEERXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 612.77, ALogP 6.19, HBA 7, HBD 5, PSA 126.92, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: YCNOXWXLGBFFOF-UMSFTDKQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 626.8, ALogP 6.58, HBA 7, HBD 5, PSA 126.92, QED 0.09
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: NVEMUJANQDPDSC-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 640.82, ALogP 6.97, HBA 7, HBD 5, PSA 126.92, QED 0.08
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1O
InChIKey: UBYLWRAVITWHBW-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 616.8, ALogP 6.69, HBA 7, HBD 5, PSA 123.16, QED 0.06
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)CC1
InChIKey: DQCFXRWZNALQHV-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 603.8, ALogP 6.62, HBA 7, HBD 5, PSA 114.29, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: NVEMUJANQDPDSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 640.82, ALogP 6.97, HBA 7, HBD 5, PSA 126.92, QED 0.08
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)C1
InChIKey: SKQQIRNICDPYHD-AMLLJQFGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 624.83, ALogP 5.38, HBA 6, HBD 5, PSA 131.68, QED 0.1
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: UPYWGAGJXOCCLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 639.84, ALogP 6.54, HBA 6, HBD 6, PSA 129.72, QED 0.08
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)O[C@H]1C[N+]2(CCCCCCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)CCC1CC2
InChIKey: OEMAFJPJPSVKLB-PIJVGCKKSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 667.87, ALogP 7.11, HBA 6, HBD 5, PSA 123.68, QED 0.06
Compound (SMILES): C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@H]12
InChIKey: URXYIXJBDQHQKL-NNROHFPBSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 722.95, ALogP 5.32, HBA 10, HBD 5, PSA 144.41, QED 0.04
Compound (SMILES): CC1(OC(=O)N2CCC([C@H](F)CNC(=O)Cc3c(F)ccc(F)c3F)CC2)CC1
InChIKey: QCIKTRZVLCLGFT-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.42, ALogP 3.5, HBA 3, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CC(CNC(=O)Cc1c(F)ccc(F)c1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: NCFMLEOQTUZOKH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.47, ALogP 4.05, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CC(CNC(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: SLZVKIRSPIZHMD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.59, ALogP 3.03, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)ncn1
InChIKey: UVYILPAEBXSCTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.79, ALogP 4.9, HBA 4, HBD 1, PSA 47.04, QED 0.72
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(-c4ccccc4)ncn3)cc2Cl)c1
InChIKey: WVWYBUKDEAJOCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.86, ALogP 6.26, HBA 4, HBD 1, PSA 47.04, QED 0.41
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(-c4cccnc4)ncn3)cc2Cl)c1
InChIKey: LLGRWVCEOGRFJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 406.85, ALogP 5.65, HBA 5, HBD 1, PSA 59.93, QED 0.45
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(-c4ccsc4)ncn3)cc2Cl)c1
InChIKey: RZXIJFPEMANFOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 411.89, ALogP 6.32, HBA 5, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(N4CCCC4)ncn3)cc2Cl)c1
InChIKey: GAMRNOQXQWDHTN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.87, ALogP 5.19, HBA 5, HBD 1, PSA 50.28, QED 0.62
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(Oc4ccccc4)ncn3)cc2Cl)c1
InChIKey: XOXCLNHQLHSKHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.86, ALogP 6.38, HBA 5, HBD 1, PSA 56.27, QED 0.37
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C
InChIKey: QQDKYSNDWYIWJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.82, ALogP 5.21, HBA 4, HBD 1, PSA 47.04, QED 0.68
Compound (SMILES): CCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C
InChIKey: HREKDLNKESWDHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 371.84, ALogP 5.46, HBA 4, HBD 1, PSA 47.04, QED 0.62
Compound (SMILES): Cc1c(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)ncnc1-c1ccccc1
InChIKey: KYLIRXGFQWOYMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.89, ALogP 6.57, HBA 4, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=N/OCCN1CCOCC1
InChIKey: NPNDHEQUNCNINZ-FJEPWZHXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 499.97, ALogP 4.58, HBA 8, HBD 1, PSA 81.1, QED 0.25
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=N/OCCCN1CCOCC1
InChIKey: PUPXFZQHXRUOTN-WCMJOSRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 514, ALogP 4.97, HBA 8, HBD 1, PSA 81.1, QED 0.22
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1-c1cccc(CN2CCOCC2)c1
InChIKey: GKWOYHUYOVPTDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 519.02, ALogP 6.4, HBA 6, HBD 1, PSA 59.51, QED 0.29
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCOCC1
InChIKey: QVKVCKWOXKTLCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 495, ALogP 5.36, HBA 6, HBD 1, PSA 59.51, QED 0.34
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCOCC2)cc1
InChIKey: MHAZSVGHNFNZJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 543.04, ALogP 6.13, HBA 6, HBD 1, PSA 59.51, QED 0.28
Compound (SMILES): C/C(=C\c1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1)C(=O)NCCN1CCOCC1
InChIKey: ZTCDSBCIETVDQK-XMHGGMMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 540.04, ALogP 4.75, HBA 7, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CN2CCOCC2)cc1
InChIKey: QZLWDYINRJTWPO-PKNBQFBNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 545.06, ALogP 6.9, HBA 6, HBD 1, PSA 59.51, QED 0.25
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C(\F)C(=O)NCCN1CCOCC1
InChIKey: HJVYBTQSZTWFII-IWIPYMOSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544, ALogP 4.66, HBA 7, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/C(=O)NCCN1CCOCC1
InChIKey: YWZGJIHGJWOZJE-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 526.01, ALogP 4.36, HBA 7, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C(\F)C(=O)NCCN1CCCC1
InChIKey: YJEHFTZFENYBBO-IWIPYMOSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528, ALogP 5.42, HBA 6, HBD 2, PSA 79.38, QED 0.34
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C(\F)C(=O)NCCS(C)(=O)=O
InChIKey: YLFPZRPXZQPKNI-MTJSOVHGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.99, ALogP 4.37, HBA 7, HBD 2, PSA 110.28, QED 0.37
Compound (SMILES): CCN1CCN(C(=O)/C(F)=C/c2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1
InChIKey: DDUXEFVABXYEDJ-IWIPYMOSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 528, ALogP 5.37, HBA 6, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1
InChIKey: TXIRDIAXSNWNPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.97, ALogP 4.97, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCN1CCOCC1
InChIKey: DAPDIOHPATXXKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.94, ALogP 4.58, HBA 6, HBD 1, PSA 59.51, QED 0.54
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#C/C=N/OCCN1CCOCC1
InChIKey: DBDJGLFOLVMUOF-QILCKVHPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 524, ALogP 4.59, HBA 8, HBD 1, PSA 81.1, QED 0.19
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCCC1
InChIKey: XRGMUYHNNJZTJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479, ALogP 6.13, HBA 5, HBD 1, PSA 50.28, QED 0.31
Compound (SMILES): CCN1CCN(CCCC#Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1
InChIKey: NHXPKHTXOWBCBM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.07, ALogP 5.67, HBA 6, HBD 1, PSA 53.52, QED 0.29
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCNCc1ccccc1
InChIKey: RAFDIVJEOBJAIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 501.01, ALogP 6.43, HBA 5, HBD 2, PSA 59.07, QED 0.2
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nncc2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: PIKOTNTYBDAWKA-DKMXUPDOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 339.32, ALogP 1, HBA 5, HBD 1, PSA 77.04, QED 0.84
Compound (SMILES): Cc1nnn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.Cl
InChIKey: ADQALUKPQCZQCB-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 77.06 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.35, ALogP 1.31, HBA 5, HBD 1, PSA 77.04, QED 0.84
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2nnc(C(F)F)c2C1)Cc1cc(F)c(F)cc1F
InChIKey: TYMVLUWSYNWLJL-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 22.53 nM (pChEMBL 7.650000095367432)
Descriptors: MW 389.33, ALogP 1.94, HBA 5, HBD 1, PSA 77.04, QED 0.63
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nnc(C(F)(F)F)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: GRBSRABLMGZZIT-OIJPFUDISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 50.66 nM (pChEMBL 7.289999961853027)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): COC(=O)c1nnn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.Cl
InChIKey: YBYWUFPPXQEXCQ-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 15.09 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.36, ALogP 0.78, HBA 7, HBD 1, PSA 103.34, QED 0.59
Compound (SMILES): Cl.NC(=O)c1nnn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2
InChIKey: LKPYRTLKKCWUCC-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 29.92 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.35, ALogP 0.1, HBA 6, HBD 2, PSA 120.13, QED 0.71
Compound (SMILES): CN(C)C(=O)c1nnn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.Cl
InChIKey: WUPPVWPUQBGEFD-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 52.34 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.4, ALogP 0.7, HBA 6, HBD 1, PSA 97.35, QED 0.73
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nnc(-c3ccccc3)c2C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
InChIKey: WWZZJTCGRVWGCZ-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 37.54 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.04, QED 0.65
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(F)cc3)c2C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
InChIKey: IYTGVTJEWWZYKR-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.41, ALogP 2.8, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(Cl)cc3)c2C1)Cc1cc(F)c(F)cc1F
InChIKey: NYSCXHFQDDQKRN-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 46.89 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.86, ALogP 3.32, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(C(F)(F)F)cc3)c2C1)Cc1cc(F)c(F)cc1F
InChIKey: XPBSOGPFWWLETB-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 75.35 nM (pChEMBL 7.119999885559082)
Descriptors: MW 483.42, ALogP 3.68, HBA 5, HBD 1, PSA 77.04, QED 0.44
Compound (SMILES): Cl.N#Cc1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1
InChIKey: USHVMRXCPQLRFF-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 30.03 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.43, ALogP 2.54, HBA 6, HBD 1, PSA 100.83, QED 0.61
Compound (SMILES): COC(=O)c1cccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)c1.Cl
InChIKey: WATIEPKOASKKGK-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 46.61 nM (pChEMBL 7.329999923706055)
Descriptors: MW 473.46, ALogP 2.45, HBA 7, HBD 1, PSA 103.34, QED 0.44
Compound (SMILES): Cl.NC(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1
InChIKey: BZZZAQIXXZSWLW-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 36.43 nM (pChEMBL 7.440000057220459)
Descriptors: MW 458.44, ALogP 1.76, HBA 6, HBD 2, PSA 120.13, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1.Cl
InChIKey: RZMUJBABVKWBNV-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 26.64 nM (pChEMBL 7.570000171661377)
Descriptors: MW 486.5, ALogP 2.37, HBA 6, HBD 1, PSA 97.35, QED 0.54
Compound (SMILES): COC(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1.O=P(O)(O)O
InChIKey: PAKHWUZUJLNMPH-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 473.46, ALogP 2.45, HBA 7, HBD 1, PSA 103.34, QED 0.44
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(C(=O)O)cc3)c2C1)Cc1cc(F)c(F)cc1F
InChIKey: HBHFWRWIWXHCFO-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 33.78 nM (pChEMBL 7.46999979019165)
Descriptors: MW 459.43, ALogP 2.36, HBA 6, HBD 2, PSA 114.34, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1.Cl
InChIKey: LTPCKCZOOWBXSC-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 33.17 nM (pChEMBL 7.480000019073486)
Descriptors: MW 493.51, ALogP 2.07, HBA 7, HBD 1, PSA 111.18, QED 0.53
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccncc3)c2C1)Cc1cc(F)c(F)cc1F
InChIKey: FBFAHXWQSUCIDQ-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.41, ALogP 2.06, HBA 6, HBD 1, PSA 89.93, QED 0.64
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nnc(-c3ccccn3)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: SNSCQXKTJSTGMO-CSCOWPIISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 33.25 nM (pChEMBL 7.480000019073486)
Descriptors: MW 416.41, ALogP 2.06, HBA 6, HBD 1, PSA 89.93, QED 0.64
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccco3)c2C1)Cc1cc(F)c(F)cc1F
InChIKey: GWJMNJMYKCGPHY-UTONKHPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.38, ALogP 2.26, HBA 6, HBD 1, PSA 90.18, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nnc(-c3ccoc3)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: FXYTWZVLQXJAKK-CSCOWPIISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 26.17 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.38, ALogP 2.26, HBA 6, HBD 1, PSA 90.18, QED 0.66
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3cccs3)c2C1)Cc1cc(F)c(F)cc1F
InChIKey: JDDNDDXDFRDJLZ-UTONKHPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 22.76 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.45, ALogP 2.73, HBA 6, HBD 1, PSA 77.04, QED 0.64
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nnc(-c3ccsc3)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: YCGAWCZWZFJIEU-CSCOWPIISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 47.27 nM (pChEMBL 7.329999923706055)
Descriptors: MW 421.45, ALogP 2.73, HBA 6, HBD 1, PSA 77.04, QED 0.64
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nnc(-c3cnco3)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: ZWHJFJZZLNGESF-KGLGULAYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
Measurement: IC50 = 17.83 nM (pChEMBL 7.75)
Descriptors: MW 406.37, ALogP 1.65, HBA 7, HBD 1, PSA 103.07, QED 0.65
Compound (SMILES): C#CCOc1cccc2c1-c1cccc3c1C(C2)N(CCC)CC3
InChIKey: GYGFWUNSKKZJNC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 317.43, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: HGSQOYNWHXVVJS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 592.79, ALogP 5.61, HBA 8, HBD 0, PSA 58.89, QED 0.22
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn2)c1-3
InChIKey: HHPXXUVAVCXMQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 631.65, ALogP 6.91, HBA 7, HBD 0, PSA 49.66, QED 0.19
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCN4CCN(c5ccccc5)CC4)nn2)c1-3
InChIKey: BEKQWPIRNPOIER-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 562.76, ALogP 5.6, HBA 7, HBD 0, PSA 49.66, QED 0.25
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCN4CCN(c5ncccn5)CC4)nn2)c1-3
InChIKey: KGMLFGARCJUMAB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 564.74, ALogP 4.39, HBA 9, HBD 0, PSA 75.44, QED 0.28
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: JVAFIFLJBRUNJB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 578.76, ALogP 5.22, HBA 8, HBD 0, PSA 58.89, QED 0.26
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OXHFCAMGABAVGJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 606.81, ALogP 6, HBA 8, HBD 0, PSA 58.89, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCn2cc(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: LKMTURFCSVFFPV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 634.87, ALogP 6.43, HBA 8, HBD 0, PSA 58.89, QED 0.15
Compound (SMILES): CC(CNC(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: ATSPAYQRYCXFET-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.54, ALogP 2.6, HBA 7, HBD 1, PSA 102.24, QED 0.76
Compound (SMILES): CC(CNC(=O)Cc1cccc(F)c1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: FKKKFCPBYMOULG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 396.48, ALogP 3.91, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CC(CNC(=O)Cc1cc(F)ccc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: XPRLUTOXZSRZQR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 396.48, ALogP 3.91, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CC(CNC(=O)Cc1c(F)cccc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: BAGSZQKWQDTPEF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.48, ALogP 3.91, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CC(CNC(=O)Cc1ccccc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: WEQVGGRVHJOXQB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.49, ALogP 3.77, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC(CNC(=O)Cc1cccc(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: JVFFZFIHCMTOOP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.49, ALogP 3.77, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC(CNC(=O)Cc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: NHMGDIAXSQUQCQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.5, ALogP 3.63, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC(C)OC(=O)N1CCC(C(C)CNC(=O)Cc2c(F)ccc(F)c2F)CC1
InChIKey: YOVLZIDAFGCSGF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.44, ALogP 3.66, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CC(C)OC(=O)N1CCC(CCNC(=O)Cc2c(F)ccc(F)c2F)CC1
InChIKey: FKPHGZTXBXSINT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 386.41, ALogP 3.41, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC1(OC(=O)N2CCC([C@@H](F)CNC(=O)Cc3c(F)ccc(F)c3F)CC2)CC1
InChIKey: QCIKTRZVLCLGFT-INIZCTEOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 416.42, ALogP 3.5, HBA 3, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CC1(OC(=O)N2CCC(CCNC(=O)Cc3c(F)ccc(F)c3F)CC2)CC1
InChIKey: YDGHOGGGBJJRPT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 398.43, ALogP 3.55, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: XAXLSVQFDZVYNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 272.22, ALogP 4.54, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CCC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JKRXUDRMEIXFBV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 286.25, ALogP 4.93, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(C)CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: CDXVXAPUCWBZKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.3, ALogP 5.57, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC(CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: POKCWLLPLOIIOW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 328.33, ALogP 5.83, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OBWKCACUZGJXHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: PKNHHRUELROULR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 6.17, HBA 1, HBD 0, PSA 3.24, QED 0.62