lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: VILSVRVCJDXQNS-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 438.91, ALogP 1.27, HBA 8, HBD 4, PSA 125.16, QED 0.51
Compound (SMILES): c1ccc(Oc2ccccc2Cn2ccnc2)cc1
InChIKey: DFVDKHRBBOONAK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 389.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 250.3, ALogP 3.72, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): CNc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: WJRPDVXQPKIFPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.499 nM (pChEMBL 9.300000190734863)
Descriptors: MW 342.42, ALogP 2.48, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c(C)c3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: IFUHTYLFPBCCAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.256 nM (pChEMBL 9.59000015258789)
Descriptors: MW 356.45, ALogP 2.79, HBA 6, HBD 1, PSA 76.36, QED 0.78
Compound (SMILES): CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: IKAWOPIOHHKTPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 328.4, ALogP 2.09, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIKey: PYVCLVFHOSRDCW-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of recombinant dynamin 2 expressed in Sf9 cells after 30 mins by malachite green method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 465.81, ALogP 4, HBA 6, HBD 2, PSA 146.92, QED 0.33
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCC3
InChIKey: FQFLQQWHOCNXQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 271.32, ALogP 2.19, HBA 5, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCC3
InChIKey: BMMDNFSOYOPLJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.35, ALogP 2.58, HBA 5, HBD 1, PSA 78.1, QED 0.64
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCCC3
InChIKey: MJNRKJNEVQCSGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 299.37, ALogP 2.97, HBA 5, HBD 1, PSA 78.1, QED 0.82
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCC3
InChIKey: KEQYWVWFPKVEHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 271.32, ALogP 2.19, HBA 5, HBD 1, PSA 78.1, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCC3
InChIKey: KTSROZJJBCCRGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.37, ALogP 2.97, HBA 5, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): c1ccc(-c2ccc(NCCCN3CCc4ccccc4C3)nn2)cc1
InChIKey: QVGWGVWPJHFSQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 344.46, ALogP 4, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(NCCCCCN3Cc4ccccc4CN3)nn2)cc1
InChIKey: FTJHDEREJQMLMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.25, HBA 5, HBD 2, PSA 53.08, QED 0.58
Compound (SMILES): CN(CCCNc1ccc(-c2ccccc2)nn1)Cc1ccccc1
InChIKey: PLDXJBFSBNKSSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 332.45, ALogP 4.08, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C(O)C(CC1CCN(c3ccccc3)CC1)C2
InChIKey: SSBYUQPQURUNFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.49, ALogP 4.22, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(c3ccccc3)CC1)=C2
InChIKey: FZSQYWVGOUKAEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.47, ALogP 4.95, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NTISYWBCRKDSDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 468.65, ALogP 6.32, HBA 3, HBD 3, PSA 69.81, QED 0.23
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UGBNXSYMNXHJKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 482.67, ALogP 6.71, HBA 3, HBD 3, PSA 69.81, QED 0.2
Compound (SMILES): O=C(Nc1ccc2c(=O)cc(-c3nnn[nH]3)oc2c1)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: UAJUXJSXCLUTNU-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of RUVBL1 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 481.51, ALogP 4.63, HBA 7, HBD 2, PSA 123, QED 0.29
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIKey: LTIGBEPXXOGOFS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 500.64, ALogP 5.02, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CCCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: WRKPEMFYICYEBT-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.94, ALogP 1.8, HBA 8, HBD 4, PSA 125.16, QED 0.42
Compound (SMILES): CCCCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: FJETZEBYCHESCZ-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 466.96, ALogP 2.19, HBA 8, HBD 4, PSA 125.16, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCCCC4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NXYQQUDNFQYLFU-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.95, ALogP 1.95, HBA 8, HBD 4, PSA 125.16, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCOCC4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LKGLTXQDQYALOD-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 466.92, ALogP 0.79, HBA 9, HBD 4, PSA 134.39, QED 0.49
Compound (SMILES): CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: YTZANMHQMXVVRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.112 nM (pChEMBL 9.949999809265137)
Descriptors: MW 342.42, ALogP 2.48, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: ZIJHQJYYMUFTLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.202 nM (pChEMBL 9.699999809265137)
Descriptors: MW 342.42, ALogP 2.4, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: JYBCSMXGFAKENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 356.45, ALogP 2.79, HBA 6, HBD 1, PSA 76.36, QED 0.78
Compound (SMILES): CN(C)c1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: HRRWSJGBBMAUIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP release
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 342.42, ALogP 2.12, HBA 6, HBD 0, PSA 67.57, QED 0.73
Compound (SMILES): Cc1nc2c(S(=O)(=O)c3ccccc3)c(N(C)C)nn2c2c1CCC2
InChIKey: WILYTXAYXFAWDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP release
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 356.45, ALogP 2.43, HBA 6, HBD 0, PSA 67.57, QED 0.72
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCCC3
InChIKey: LQZDBOQHVFTGOE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.4, ALogP 3.36, HBA 5, HBD 1, PSA 78.1, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: XQSLQXPZRBGBRB-VGMIXRAQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 815.93, ALogP -2.36, HBA 10, HBD 10, PSA 327.18, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FBWRCRYYBACCOH-KCCKNQBXSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 849, ALogP 0, HBA 9, HBD 9, PSA 284.09, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(N)=O
InChIKey: WIPHQXXPMAFGBP-KAYIZFEWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 799.88, ALogP -2.86, HBA 10, HBD 10, PSA 327.18, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(C)C)C(N)=O
InChIKey: XQEGTLKERLJHMK-DORITFQFSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 827.94, ALogP -2.22, HBA 10, HBD 10, PSA 327.18, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(C)C)C(N)=O
InChIKey: JNIYRCCPOJCUDE-MJBRGMJQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 841.96, ALogP -1.83, HBA 10, HBD 10, PSA 327.18, QED 0.05
Compound (SMILES): CC(=O)NC[C@H](NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C)C1CCCCC1
InChIKey: VWDPXMPUFFUQLR-OMOXUGFUSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 813.91, ALogP -2.6, HBA 10, HBD 10, PSA 313.19, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PBNMBULNRARQKS-ACHRGXQGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 772.9, ALogP -1.22, HBA 9, HBD 9, PSA 284.09, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QVHZENRAAKRNMB-IRWXFJROSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 786.93, ALogP -0.83, HBA 9, HBD 9, PSA 284.09, QED 0.06
Compound (SMILES): CC(=O)NC[C@H](NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: OSSSLCJZHGUPON-DVFSMRMGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 829.95, ALogP -2.1, HBA 10, HBD 10, PSA 313.19, QED 0.05
Compound (SMILES): CC(=O)NC[C@H](NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: VDSYCJQOIGGKNS-PNUXNLLCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibition of bovine spleen cathepsin L
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 787.87, ALogP -3.13, HBA 10, HBD 10, PSA 313.19, QED 0.05
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: VVALFDQDPSGUHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 467.57, ALogP 4.84, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CN(CCCCNc1ccc(-c2ccccc2)nn1)Cc1ccccc1
InChIKey: IRDKUAUYWINDNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.48, ALogP 4.47, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): CN(CCCCCNc1ccc(-c2ccccc2)nn1)Cc1ccccc1
InChIKey: SQNCNIUGPOSVQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.51, ALogP 4.86, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): c1ccc(CN2CCC(Nc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: YAQYQDHHCXSWOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 344.46, ALogP 4.22, HBA 4, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): c1ccc(CN2CCC(CNc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: ILVVJZQAAIEDFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 358.49, ALogP 4.47, HBA 4, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: SUHPILVZBHLWBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 516.64, ALogP 6.52, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: XRFFIVNZOJUHBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 530.67, ALogP 6.91, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: SKHRLUFWHGAOII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.69, ALogP 7.3, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: BKAXAPFSKYIFDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 545.17, ALogP 8.14, HBA 3, HBD 3, PSA 69.81, QED 0.14
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: MBPKTUUBOVNOPG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 559.2, ALogP 8.53, HBA 3, HBD 3, PSA 69.81, QED 0.13
Compound (SMILES): Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: MSCCTZZBYHQMQJ-AZAGJHQNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 535.81, ALogP 9.75, HBA 4, HBD 0, PSA 48.42, QED 0.18
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(NCCO)cc1-c1ccccc1Cl
InChIKey: NFUWMFTULXHEKZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 559.94, ALogP 6.78, HBA 4, HBD 2, PSA 65.46, QED 0.31
Compound (SMILES): COCCNc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: KPSHRAGASWDIHK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.97, ALogP 7.44, HBA 4, HBD 1, PSA 54.46, QED 0.22
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: XNVACWCCVJPZOD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 484.6, ALogP 4.32, HBA 5, HBD 1, PSA 70.08, QED 0.36
Compound (SMILES): COc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: OTPXFDNEIWKIRR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: DJEZLMWPADVNJX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.61, ALogP 4.71, HBA 5, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(OC)c1
InChIKey: JNXQJQFGJQPMOR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 514.62, ALogP 4.32, HBA 6, HBD 1, PSA 79.31, QED 0.32
Compound (SMILES): CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: PGJWOQDXCJJPBN-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 412.9, ALogP 0.96, HBA 8, HBD 4, PSA 115.93, QED 0.54
Compound (SMILES): CCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: GNPYDTAHOZAARK-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 426.92, ALogP 1.35, HBA 8, HBD 4, PSA 115.93, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Sc4ccccc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CNRRJRJTKBOMKE-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 474.97, ALogP 2.39, HBA 8, HBD 4, PSA 115.93, QED 0.43
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: SHVDBYHHUFTISK-SFFUCWETSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 380.83, ALogP 0.54, HBA 7, HBD 4, PSA 115.93, QED 0.61
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: NHELMIDNJBAZJD-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 394.86, ALogP 0.8, HBA 7, HBD 4, PSA 115.93, QED 0.59
Compound (SMILES): Cc1nc2c(S(=O)(=O)c3ccccc3)c(N3CCNCC3)nn2c2c1CCC2
InChIKey: XOUNKJKURXCIHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP release
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 397.5, ALogP 1.77, HBA 7, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): Cc1nc2c(S(=O)(=O)c3ccccc3)c(N3CCNCC3)nn2c2c1CCCC2
InChIKey: UWTGXEFLVAKYPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP release
Measurement: Ki = 1764 nM (pChEMBL 5.75)
Descriptors: MW 411.53, ALogP 2.16, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnn2c(N3CCNCC3)c3c(nc12)CCC3
InChIKey: COWQEPNRKUSDLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 383.48, ALogP 1.46, HBA 7, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VOOFUNKBLIGEBY-AQRCPPRCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr by densitometric analysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 760.93, ALogP -0.27, HBA 9, HBD 9, PSA 295, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BJRWVKNIQAXOEM-ZZADNGCVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr by densitometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 2051.5
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC
InChIKey: VOVAGVBKWJSPCY-RYEPHOAJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr by densitometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2032.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GAXMJUZHEWAVMJ-INUPOUJOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2775.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: FKTXCMVVZXVLFV-XLYUUJAPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 3471.24
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccc(CO)cc1)C2=O
InChIKey: SCXJOBPTOYBNRI-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of recombinant dynamin 2 expressed in Sf9 cells after 30 mins by malachite green method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.83, ALogP 3.58, HBA 5, HBD 3, PSA 124.01, QED 0.51
Compound (SMILES): c1ccc(-c2ccc(NCN3CCCCC3)nc2)cc1
InChIKey: LPYRBWWTTDQOQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 267.38, ALogP 3.6, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): c1ccc(-c2cnc(NCN3CCCCC3)nc2)cc1
InChIKey: FBCNYWQXUNXPOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 3, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): c1ccc(-c2ncc(NCN3CCCCC3)nn2)cc1
InChIKey: IXGBMUJQBLSNBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 269.35, ALogP 2.39, HBA 5, HBD 1, PSA 53.94, QED 0.92
Compound (SMILES): c1ccc(-c2nnc(NCN3CCCCC3)s2)cc1
InChIKey: FAWPNSNGNNAZRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 274.39, ALogP 3.06, HBA 5, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): c1ccc(-c2cnc(NCN3CCCCC3)nn2)cc1
InChIKey: CIHHOYYZRDWTEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 269.35, ALogP 2.39, HBA 5, HBD 1, PSA 53.94, QED 0.92
Compound (SMILES): c1ccc(C2=NNC(NCN3CCCCC3)=NC2)cc1
InChIKey: QJMXNXDIFFODIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 271.37, ALogP 1.38, HBA 5, HBD 2, PSA 52.02, QED 0.87
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: NWPIUZHAZCZQMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 432.52, ALogP 4.54, HBA 5, HBD 1, PSA 67.87, QED 0.38
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(Cc3ccccc3)cc2)c1
InChIKey: YLTHGBHVBCBJTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 418.54, ALogP 4.9, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccccc3c2)c1
InChIKey: HWJZJOWEFUMSJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.47, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccccc2)c1
InChIKey: WHEABQVTGKWYIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.41, ALogP 3.31, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2)cc1
InChIKey: OTCVPAOGBITYCE-LHEWISCISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 650.91, ALogP 6.26, HBA 5, HBD 2, PSA 73.91, QED 0.23
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: PGRZDFUKUNJXDD-QNGWXLTQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 636.88, ALogP 5.95, HBA 5, HBD 2, PSA 73.91, QED 0.24
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc2ccccc2c1
InChIKey: ZXRIWIVIXXWDGK-DHUJRADRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 610.84, ALogP 5.43, HBA 5, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1cc2ccccc2o1
InChIKey: FOXUTIZHAYSOSZ-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 600.8, ALogP 5.03, HBA 6, HBD 2, PSA 87.05, QED 0.3
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1cc2cc(Cl)ccc2o1
InChIKey: QXHSKALBSZTNEQ-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 635.25, ALogP 5.68, HBA 6, HBD 2, PSA 87.05, QED 0.27
Compound (SMILES): COc1ccc2oc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2c1
InChIKey: MWXNEDJGFIJNMF-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 630.83, ALogP 5.04, HBA 7, HBD 2, PSA 96.28, QED 0.27
Compound (SMILES): Cc1ccc2oc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2c1
InChIKey: POQVHRORJJLKKH-YTTGMZPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 614.83, ALogP 5.34, HBA 6, HBD 2, PSA 87.05, QED 0.29
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1cc2ccccc2s1
InChIKey: IFLAJVCAIZJOPG-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 616.87, ALogP 5.5, HBA 6, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: MYXKMTKFUPOTOZ-YTTGMZPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 630.9, ALogP 5.8, HBA 6, HBD 2, PSA 73.91, QED 0.26
Compound (SMILES): Cl.N[C@@H](CCC(=O)N1CCN(CC2CCOCC2)CC1)Cc1ccccc1
InChIKey: UROQTVCYJTZFSA-BDQAORGHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 359.51, ALogP 1.91, HBA 4, HBD 1, PSA 58.8, QED 0.81
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: MYXKMTKFUPOTOZ-JGCGQSQUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 630.9, ALogP 5.8, HBA 6, HBD 2, PSA 73.91, QED 0.26
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(CN5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: KPWDQHNHIVGGNN-YTTGMZPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 630.9, ALogP 5.8, HBA 6, HBD 2, PSA 73.91, QED 0.26
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCN4CCC(N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: JSQUFUABHMZJIE-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.84, ALogP 5.17, HBA 6, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: XEZUDLPFBHZQCR-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 616.87, ALogP 5.56, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCN4CCC(N(C)C5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: FRIBUZAMFTUFSB-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 630.9, ALogP 5.95, HBA 6, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(N(C)C5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: LZHIZGLOVRGHRV-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 644.93, ALogP 6.34, HBA 6, HBD 2, PSA 73.91, QED 0.24
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(CCO)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: PKQKGYRSRSCTSK-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.82, ALogP 5.85, HBA 5, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCN4CCN(C5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: DYMVIXFRKNHUJQ-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 602.85, ALogP 5.17, HBA 6, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)CN4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
InChIKey: MDXHYQFXUDJZES-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.85, ALogP 5.02, HBA 6, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(C(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: LQXKLTBVOPEDDX-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 644.88, ALogP 5.33, HBA 6, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](/C=C/CN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: FRRAUZMJATYIEM-ZDVLLTGQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 628.88, ALogP 5.58, HBA 6, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: KBWOGYALBNIBQP-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 616.87, ALogP 5.41, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: HHBVHKORFWGJEX-XIFFEERXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 629.91, ALogP 7.29, HBA 5, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](COCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: GKBYIGLMXLDHBX-JGCGQSQUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 631.88, ALogP 6.14, HBA 6, HBD 2, PSA 79.9, QED 0.25
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](COCCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: NQMPGNKDRXIWDH-MGBGTMOVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 645.91, ALogP 6.53, HBA 6, HBD 2, PSA 79.9, QED 0.21
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: JXPNJRFLIWRZMU-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 616.87, ALogP 5.56, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(c5ccccn5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: RLYGGUMVKCBVKA-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 609.84, ALogP 5.98, HBA 6, HBD 2, PSA 77.57, QED 0.22
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(c5ncccn5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: HYALMZIBFASEJD-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 610.83, ALogP 5.37, HBA 7, HBD 2, PSA 90.46, QED 0.24
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccc(F)cc5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: GMLUTFLFJNJTRU-XIFFEERXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 640.87, ALogP 6.72, HBA 5, HBD 2, PSA 64.68, QED 0.18
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccccn5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: ZWQKRBYKXNRWIE-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 623.87, ALogP 5.97, HBA 6, HBD 2, PSA 77.57, QED 0.2
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5cccnc5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: OUUBFURQCNHLLS-YTTGMZPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 623.87, ALogP 5.97, HBA 6, HBD 2, PSA 77.57, QED 0.2
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccncc5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: VGAVDTDGDWNIPB-YTTGMZPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 623.87, ALogP 5.97, HBA 6, HBD 2, PSA 77.57, QED 0.2
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5cccs5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: GFOLTSIILMYURY-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 628.91, ALogP 6.64, HBA 6, HBD 2, PSA 64.68, QED 0.18
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccsc5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: XENKZSPTQPRZEQ-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 628.91, ALogP 6.64, HBA 6, HBD 2, PSA 64.68, QED 0.18
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccoc5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: DWAKMFFRASTKTH-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 612.84, ALogP 6.17, HBA 6, HBD 2, PSA 77.82, QED 0.2
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5c[nH]cn5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: JPQXHCVMHRKCDV-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 612.84, ALogP 5.3, HBA 6, HBD 3, PSA 93.36, QED 0.2