lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NC)s1
InChIKey: DHQUNLBGYOSXPK-NBFOKTCDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.52, ALogP 3.48, HBA 5, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CNCC)s1
InChIKey: CFMOTHAWMAIEHH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 410.49, ALogP 3, HBA 5, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC)s1
InChIKey: KOUSVVALQNCETE-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 438.54, ALogP 3.87, HBA 5, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(F)(F)F)s1
InChIKey: UCUDEDZIYPIDMZ-NBFOKTCDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 492.51, ALogP 4.41, HBA 5, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: NSFFTMSKXQWKRS-JYEUPPAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCCNC(C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: NZXZPEFWHYKCMH-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 438.54, ALogP 3.95, HBA 5, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NC(C)C)s1
InChIKey: LBRVZRHWWSHEBP-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 438.54, ALogP 3.95, HBA 5, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CCCCNC(C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: IYODMMGZTGSKGN-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.57, ALogP 4.34, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCCCNC(C)c1sc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)nc1C
InChIKey: SSZBTLPIKPHKPX-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.6, ALogP 4.65, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCC(C)C)s1
InChIKey: UQQWKEALQOHHIX-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 452.57, ALogP 4.19, HBA 5, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC(C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: NSFFTMSKXQWKRS-VMXCZASDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCC(C)(C)C)s1
InChIKey: VUKOKFLOANDLIU-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 466.6, ALogP 4.58, HBA 5, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCCC(C)C)s1
InChIKey: DIAWNMMXXFCLKG-FUBQLUNQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.6, ALogP 4.58, HBA 5, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCCC(C)C)s1
InChIKey: ZZJSZMTWFYMNNJ-MBABXSBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.63, ALogP 4.89, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCCC(C)(C)C)s1
InChIKey: CMGLQXSBGCUAAB-FUBQLUNQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 480.63, ALogP 4.97, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCCC(C)(C)C)s1
InChIKey: AUHIFWMBYZBSOK-MBABXSBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.65, ALogP 5.28, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)N(C)C)s1
InChIKey: JEBOHMDITPRILC-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.54, ALogP 3.82, HBA 5, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCc2ccccc2)s1
InChIKey: ROTMTHJHXSDEQP-MRNPHLECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 486.59, ALogP 4.74, HBA 5, HBD 3, PSA 83.12, QED 0.37
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N[C@H](C(=O)OC)C(C)C)s1
InChIKey: RQLAKYBZGRKAMC-KNVJRODRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 510.61, ALogP 3.74, HBA 7, HBD 3, PSA 109.42, QED 0.38
Compound (SMILES): CCCCN(CC)Cc1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: WOOMNCKEYUWJFD-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 466.6, ALogP 4.51, HBA 5, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N2CCCC2)s1
InChIKey: LNWFRQFAJKYOTN-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 450.56, ALogP 4.04, HBA 5, HBD 2, PSA 74.33, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CN2CCOCC2)s1
InChIKey: ZVZKSTFCROUTRV-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 452.53, ALogP 2.72, HBA 6, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N2CCOCC2)s1
InChIKey: BHMZKSMLPYGIEY-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 466.55, ALogP 3.28, HBA 6, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)N2CCN(C)CC2)s1
InChIKey: YTOWKDLRTMAILU-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 493.62, ALogP 3.5, HBA 6, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)C)s1
InChIKey: VLJBYLPIUUYIMX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 395.48, ALogP 4.01, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(CC)CC)s1
InChIKey: VSPRMKGOKMURIX-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 423.53, ALogP 4.79, HBA 4, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: FQAQRVNTFAVEMB-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.53, ALogP 3.9, HBA 5, HBD 3, PSA 91.32, QED 0.52
Compound (SMILES): CCCC(CCC)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: ABXVDHUTYIDONN-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.58, ALogP 5.57, HBA 4, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CC(C)(C)C)s1
InChIKey: OTICQHIWXNAJOV-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 451.58, ALogP 5.43, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: ITBUGKSWVOSSJM-RDJZCZTQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 419.55, ALogP 3.11, HBA 6, HBD 4, PSA 111.55, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: ITBUGKSWVOSSJM-DOTOQJQBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 419.55, ALogP 3.11, HBA 6, HBD 4, PSA 111.55, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)Nc1ncc(C(CC)CC)s1
InChIKey: BGPGKMPFTDJIJH-WMZOPIPTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 439.53, ALogP 4.28, HBA 5, HBD 3, PSA 91.32, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C)s1
InChIKey: NCCMPCXJSBTVBC-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.45, ALogP 3.5, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(CC)s1
InChIKey: ZFSPCKGRLFLVFF-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.48, ALogP 3.76, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)=O)s1
InChIKey: GSFDWVOORLBSMD-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 409.46, ALogP 3.4, HBA 5, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)C)s1
InChIKey: RUFBLSPSBYUDAO-WCQYABFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.5, ALogP 2.9, HBA 5, HBD 3, PSA 91.32, QED 0.7
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)(C)O)s1
InChIKey: FUIQEFAUOQZFBZ-CMPLNLGQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 371.5, ALogP 2, HBA 6, HBD 4, PSA 111.55, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)C(=O)C(C)(C)C)C(=O)Nc1ncc(C(C)C)s1
InChIKey: RQDNLKKGYGNSAR-NSHDSACASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 353.49, ALogP 3.11, HBA 5, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CCC(CC)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: JLIOVHTVHKXHEO-KXGINKQYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 512.78, ALogP 5.91, HBA 5, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(c6ccccc6)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: BIIMJGJOCAXSQA-DEKOKLSDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.74, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.54
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C6CCCCC6)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: KBJVXAZGEOCZQO-DEKOKLSDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 524.79, ALogP 6.05, HBA 5, HBD 1, PSA 62.13, QED 0.46
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(Cc6ccccc6)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: XCRHSESABDNUCE-VLXSPJRJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 532.77, ALogP 5.71, HBA 5, HBD 1, PSA 62.13, QED 0.5
Compound (SMILES): CC(C)[C@H]1N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)C(O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CO1
InChIKey: ASXZAZOQBMFRBF-CVZNIANHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.74, ALogP 4.48, HBA 5, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): CC(C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)C(C)(C)C)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: BQTQETQQERDQEX-ZDVKWCFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by Ellman's method
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 568.84, ALogP 6.72, HBA 6, HBD 0, PSA 68.2, QED 0.28
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1nc2ccccc2[nH]1
InChIKey: YEVARUSXZLMOCC-UKTHLTGXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 389.8, ALogP 5.24, HBA 4, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2[nH]1
InChIKey: AHBIRSCEARQARK-RVDMUPIBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.35, ALogP 4.59, HBA 4, HBD 2, PSA 102.91, QED 0.52
Compound (SMILES): CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C
InChIKey: UQAHSQZJTMTZHV-NAPGQHCVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by Ellman's method
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.7, ALogP 4.78, HBA 5, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIKey: SFXVFHUGPHQWAG-PDIVMOMKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.74, ALogP 4.53, HBA 5, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIKey: VWLHALGORHXQJY-MFZOBWRWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by Ellman's method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.77, ALogP 4.92, HBA 5, HBD 2, PSA 64.93, QED 0.58
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CN1
InChIKey: UJEITHAGAPDLTG-JYEUPPAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.77, ALogP 5.09, HBA 5, HBD 2, PSA 64.93, QED 0.53
Compound (SMILES): CC(C)[C@H]1N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: JBPGYRHBMNBNDV-LAFPDDBPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.74, ALogP 4.64, HBA 5, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@H]3C=C4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: DPAMXABJCSNDNK-ZSWHFKCKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 484.73, ALogP 5.12, HBA 5, HBD 1, PSA 62.13, QED 0.6
Compound (SMILES): CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](CC[C@H](NC(=O)C(C)C)[C@@]4(C)CO)C[C@H]3C(=O)C[C@]12C
InChIKey: YYHDFFKKPLCFHT-OSTWMFIYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 490.73, ALogP 3.54, HBA 5, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)/C=N/Cc1ccccc1
InChIKey: VQBOVJXLLFBIFJ-ROZDRFSSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.89, ALogP 6.47, HBA 5, HBD 2, PSA 82, QED 0.26
Compound (SMILES): CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CN
InChIKey: AUUQYFVHVIKAAD-JYEUPPAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.78, ALogP 4.16, HBA 5, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): CCC(CC)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO
InChIKey: UVWRSIFKJSZTKL-KXGINKQYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.79, ALogP 4.58, HBA 5, HBD 3, PSA 89.87, QED 0.42
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12
InChIKey: PVHIPYYQTNZMGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.28, ALogP 3.14, HBA 4, HBD 1, PSA 65.09, QED 0.76
Compound (SMILES): NCCc1cn(S(=O)(=O)c2cccc(Cl)c2)c2ccccc12
InChIKey: SEAIGDGAJWBDSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: EC50 = 108.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.83, ALogP 3.03, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: CEQZERAXKANKQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 334.83, ALogP 3.03, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1
InChIKey: XKKWGBDMWUAPLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.41, ALogP 2.69, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: XJKCUWIKBVSDPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 315.4, ALogP 1.96, HBA 5, HBD 2, PSA 91.11, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1OC
InChIKey: NXNLNVGGTUZXJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 360.44, ALogP 2.4, HBA 6, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(Cl)s2)c2ccccc12
InChIKey: FSQBPWLJULPEEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 340.86, ALogP 3.09, HBA 5, HBD 1, PSA 65.09, QED 0.79
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12
InChIKey: HZYPTAOCUMMUQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 385.31, ALogP 3.2, HBA 5, HBD 1, PSA 65.09, QED 0.75
Compound (SMILES): NC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIKey: GUKLPXXRDXZMIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited AChE (unknown origin)
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.33, ALogP 0.26, HBA 3, HBD 2, PSA 83.44, QED 0.35
Compound (SMILES): CN1C=C(S(=O)(=O)n2cc(CCN)c3ccccc32)SC1N
InChIKey: ZRRZNRTZCFCZFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 338.46, ALogP 1.04, HBA 7, HBD 2, PSA 94.35, QED 0.86
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
InChIKey: RYBOXBBYCVOYNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HeLa cells assessed as cAMP production
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl
InChIKey: DARWEDNPGILOPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5R
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.91, ALogP 3.84, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cccc(S(C)(=O)=O)c3)CC2)ccc1Cl
InChIKey: WAQMOZNGKRFENV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.99, ALogP 3.54, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): O=C(/C=C/CCc1ccccc1)CCc1ccccc1
InChIKey: UDNMYDZHPMNIEQ-RIYZIHGNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Mus musculus
UniProt: P0C5J4
Assay: In-vivo antagonist activity at GPR52 in HdhQ140 mouse model with GPR52 knockdown assessed as decrease in mHTT levels
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 264.37, ALogP 4.38, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: XOBSNYRLSVUYKY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 466.56, ALogP 2.39, HBA 7, HBD 2, PSA 122.24, QED 0.37
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: RXFCFGLSOUOCEA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.57, ALogP 2.42, HBA 7, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): CC#CCN(C)c1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: VYJYRILYFYRPCK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.6, ALogP 2.44, HBA 7, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CCO)cc2)(C(=O)NO)CC1
InChIKey: HPBWNXRDTAWPAP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 481.57, ALogP 1.39, HBA 8, HBD 4, PSA 145.27, QED 0.27
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: CIPRRERRNXDHQR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 471.6, ALogP 1.22, HBA 7, HBD 3, PSA 132.88, QED 0.29
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
InChIKey: CLSBMSGIRGYRMI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.57, ALogP 2.08, HBA 7, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1
InChIKey: HGILVKJBXAXGDH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 464.59, ALogP 1.94, HBA 6, HBD 3, PSA 119.05, QED 0.31
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: IHSDOJRAORURAS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 483.59, ALogP 2.63, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)CC)CC2)cc1
InChIKey: CBEZXYHTYKUDTE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 449.57, ALogP 2.06, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)C)CC2)cc1
InChIKey: DYUKSKSACQYNBM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 435.55, ALogP 1.67, HBA 6, HBD 3, PSA 115.81, QED 0.34
Compound (SMILES): CC#CC(C)Oc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: UFOCAFMHHPCHKN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 4181 nM (pChEMBL 5.380000114440918)
Descriptors: MW 486.61, ALogP 1.58, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CC(C)(C)Oc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: SVFGAFGHEBEAJE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 > 1666 nM (pChEMBL 5.7779998779296875)
Descriptors: MW 500.64, ALogP 1.97, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: YLRFPZVTHHHQAF-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 397.52, ALogP 1.51, HBA 6, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2ccccc2)n1C
InChIKey: XYRMLZVYRVONRR-PEZBUJJGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.47, ALogP 2.98, HBA 4, HBD 0, PSA 51.43, QED 0.85
Compound (SMILES): CSc1nc(NCCc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: MFMNTKJASBOAKJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 441.96, ALogP 5.32, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(NCCc2ccccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: KJWCAGAIQICXKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 458.42, ALogP 5.84, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): CSc1nc(NCCc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: JBEFUXQRLMDHHE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 458.42, ALogP 5.84, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): CSc1nc(NCCc2ccc(C)cc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: SNWKJSWMWRHVNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438, ALogP 5.49, HBA 6, HBD 1, PSA 55.63, QED 0.22
Compound (SMILES): CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccc(Cl)cc3)c2n1
InChIKey: YSEKYKKBMBRIKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.42, ALogP 5.84, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): CCSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: GWPZAFFIOBYFPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438, ALogP 5.57, HBA 6, HBD 1, PSA 55.63, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)c2nc(=O)[nH]c3ccccc23)cc1
InChIKey: QFELQZNOMCWKOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Activity at human adenosine A3 receptor expressed in CHO cells assessed as antagonism of Cl-IB-MECA-inhibited cAMP production
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.3, ALogP 2.18, HBA 4, HBD 2, PSA 84.08, QED 0.78
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cccc3ccccc23)n1CC1CC1
InChIKey: OCZGZWPFOZMXFE-LNVKXUELSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.6, ALogP 5.01, HBA 4, HBD 0, PSA 51.43, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1nc(=O)[nH]c2ccccc12
InChIKey: IBKXBRUBWALIOJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Activity at human adenosine A3 receptor expressed in CHO cells assessed as antagonism of Cl-IB-MECA-inhibited cAMP production
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 265.27, ALogP 2.18, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): CSc1nc(NCc2ccccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: XNWHPCMDUYIUSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.39, ALogP 5.79, HBA 6, HBD 1, PSA 55.63, QED 0.22
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: BQZOPXKHGPNWQR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Activity at human adenosine A3 receptor expressed in CHO cells assessed as antagonism of Cl-IB-MECA-inhibited cAMP production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.33, ALogP 2.84, HBA 4, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): CSc1nc(NCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: VFCMZLUYFAKLPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 427.94, ALogP 5.28, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CSc1nc(NCc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: JDCIDTFQSPPSQG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.94, ALogP 5.28, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: ZDVMCRNBPCIWEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 427.94, ALogP 5.28, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccc(Cl)cc3)c2n1
InChIKey: JUBQMCOOSJGKFM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 444.39, ALogP 5.79, HBA 6, HBD 1, PSA 55.63, QED 0.22
Compound (SMILES): CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: GGEDDOAPJMUBJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.94, ALogP 5.28, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: ZSKSRKTYCCBGOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.36, ALogP 5.93, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(Nc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: BEMGXQUJMOKYHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.91, ALogP 5.41, HBA 6, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: MFKUOFHJCWUBET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 474.82, ALogP 6.03, HBA 6, HBD 1, PSA 55.63, QED 0.21
Compound (SMILES): CSc1nc(Nc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: JYRWBVRMNWJXEK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.92, ALogP 5.27, HBA 6, HBD 1, PSA 55.63, QED 0.27
Compound (SMILES): CCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: ZCXFAEZLYWAZMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.39, ALogP 6.32, HBA 6, HBD 1, PSA 55.63, QED 0.21
Compound (SMILES): CCCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: SQVHDWXVHYTEIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.42, ALogP 6.71, HBA 6, HBD 1, PSA 55.63, QED 0.18
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: NZWFYGUFULGMCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition human recombinant Abl using Abtide peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.27, ALogP 5.2, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: VHLDCFYRQZGLBG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 492.81, ALogP 6.17, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): N=C(NCCC[C@H](N)C[C@@H](O)CCCN)N[N+](=O)[O-]
InChIKey: JQJDNJUXEQFXTG-IUCAKERBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat brain nNOS expressed in Escherichia coli
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.34, ALogP -1.11, HBA 6, HBD 6, PSA 163.32, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C[C@H](O)CCCN)N[N+](=O)[O-]
InChIKey: JQJDNJUXEQFXTG-DTWKUNHWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat brain nNOS expressed in Escherichia coli
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 276.34, ALogP -1.11, HBA 6, HBD 6, PSA 163.32, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C[C@@H](O)CCN)N[N+](=O)[O-]
InChIKey: MRKNVCRAAKPKPN-YUMQZZPRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat brain nNOS expressed in Escherichia coli
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 262.31, ALogP -1.5, HBA 6, HBD 6, PSA 163.32, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C[C@H](O)CCN)N[N+](=O)[O-]
InChIKey: MRKNVCRAAKPKPN-JGVFFNPUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat brain nNOS expressed in Escherichia coli
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 262.31, ALogP -1.5, HBA 6, HBD 6, PSA 163.32, QED 0.1
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cn(C2CCNC2)c2ncccc12
InChIKey: VNCIUCWRVXNSTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 345.4, ALogP 2.54, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCNC2)c2ncccc12
InChIKey: BRFIXVBGQJPITO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 345.4, ALogP 2.54, HBA 5, HBD 1, PSA 63.99, QED 0.79