lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)C(=Cc2ccc(F)cc2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: GQBAEKKKGLVJFA-FNCQTZNRSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK in human A549 cells assessed as inhibition of TNF-alpha-induced IkappaB phosphorylation preincubated for 30 mins before TNFalpha challenge
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.54, ALogP 5.81, HBA 6, HBD 0, PSA 71.06, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)C(=Cc2cccc(OC)c2OC)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: LXYZFTBSYDATNO-QHKWOANTSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK in human A549 cells assessed as inhibition of TNF-alpha-induced IkappaB phosphorylation preincubated for 30 mins before TNFalpha challenge
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.55, ALogP 5.08, HBA 8, HBD 2, PSA 111.52, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
InChIKey: KVLFRAWTRWDEDF-IRXDYDNUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction of pS6 phosphorylation at Ser235/236 after 2 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: OUCKZVRLUAQTBL-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.54, ALogP 3.91, HBA 8, HBD 1, PSA 67.16, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: FQUQLTHTCSOGBY-IBGZPJMESA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.59, ALogP 3.66, HBA 9, HBD 2, PSA 87.39, QED 0.39
Compound (SMILES): COc1cc(N2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: FQUQLTHTCSOGBY-LJQANCHMSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.59, ALogP 3.66, HBA 9, HBD 2, PSA 87.39, QED 0.39
Compound (SMILES): COc1cc(N2CCN(N3CCOCC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: ZCIQMENOTTVELZ-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 515.62, ALogP 3.53, HBA 10, HBD 1, PSA 79.63, QED 0.4
Compound (SMILES): COc1cc(N2CCN(N3CCN(C)CC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: DCQGBFHFVFACQU-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.66, ALogP 3.44, HBA 10, HBD 1, PSA 73.64, QED 0.39
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: HZUPDOJVKYRRMY-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.65, ALogP 3.3, HBA 9, HBD 1, PSA 95.31, QED 0.4
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-FQEVSTJZSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): COc1cc(N2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-HXUWFJFHSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: HCQWDCIGBDDWLZ-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.74, ALogP 3.85, HBA 10, HBD 1, PSA 104.54, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-FQEVSTJZSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): Cc1ccc(B(O)O)cc1F
InChIKey: WPVBHUUZDFUIJA-UHFFFAOYSA-N
Target: LuxP/Q (PROTEIN COMPLEX), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity against LuxPQ quorum sensing system in Vibrio harveyi MM32 assessed as inhibition of luminescence intensity incubated for 3 to 4 hrs by luminescence microplate reader analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 153.95
Compound (SMILES): COC(=O)c1ccc(B(O)O)cc1
InChIKey: PQCXFUXRTRESBD-UHFFFAOYSA-N
Target: LuxP/Q (PROTEIN COMPLEX), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity against LuxPQ quorum sensing system in Vibrio harveyi MM32 assessed as inhibition of luminescence intensity incubated for 3 to 4 hrs by luminescence microplate reader analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 179.97
Compound (SMILES): OB(O)c1ccc(OCc2ccccc2)cc1
InChIKey: DMJHEIDWSIAXCS-UHFFFAOYSA-N
Target: LuxP/Q (PROTEIN COMPLEX), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity against LuxPQ quorum sensing system in Vibrio harveyi MM32 assessed as inhibition of luminescence intensity incubated for 3 to 4 hrs by luminescence microplate reader analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.06
Compound (SMILES): Cc1ccc(B(O)O)c(F)c1
InChIKey: LIXXGOMAGHXIMP-UHFFFAOYSA-N
Target: LuxP/Q (PROTEIN COMPLEX), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity against LuxPQ quorum sensing system in Vibrio harveyi MM32 assessed as inhibition of luminescence intensity incubated for 3 to 4 hrs by luminescence microplate reader analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 153.95
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCNC(=O)CCCC(=O)Nc2ccc(C3=NN=C(c4ccccn4)[C@@H]4CCC[C@@H](OCC[19F])CC[C@@H]34)nc2)NC1=O
InChIKey: IJBAFUUBLIYJHQ-CZFZYNMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125]I-echistatin from alphaVbeta3 integrin expressed in human U87MG cells by competitive binding assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1111.25
Compound (SMILES): C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: JLYBBRAAICDTIS-AYEHCKLZSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 476.74, ALogP 5.47, HBA 4, HBD 4, PSA 80.92, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccccc2)cc1OC
InChIKey: IPZJNJPAVPZHJM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09472
Assay: Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein interaction
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 465.57, ALogP 5.28, HBA 5, HBD 0, PSA 65.07, QED 0.47
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: BZCALJIHZVNMGJ-HSZRJFAPSA-N
Target: GPR40-Galpha16 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/Galpha-16 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: JLYBBRAAICDTIS-AYEHCKLZSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 476.74, ALogP 5.47, HBA 4, HBD 4, PSA 80.92, QED 0.4
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 receptor
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC.Cl
InChIKey: GEZWEAPBLKXKGN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 321.26, ALogP 4.16, HBA 1, HBD 2, PSA 27.82, QED 0.8
Compound (SMILES): C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCN
InChIKey: KVGOOOHIOBROCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 307.24, ALogP 3.9, HBA 1, HBD 2, PSA 41.81, QED 0.83
Compound (SMILES): CNCCc1c[nH]c2cc(Br)ccc12
InChIKey: DZAHGJRRYXTGNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.14, ALogP 2.69, HBA 1, HBD 2, PSA 27.82, QED 0.86
Compound (SMILES): CCCc1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: SBLGIAMJLYZPGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 295.22, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.87
Compound (SMILES): C=CCc1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: MLHOEZKLSFADDX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.21, ALogP 3.42, HBA 1, HBD 2, PSA 27.82, QED 0.81
Compound (SMILES): CCC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: QGRVPKVURRJLGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.28, ALogP 4.38, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1CCNC
InChIKey: ASNSVGRCYSMIIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 242.37, ALogP 3.39, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): CCC(C)(C)c1[nH]c2ccccc2c1CCNC
InChIKey: OMHHVTKNDWGWRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 244.38, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCC(C)c1[nH]c2ccccc2c1CCNC
InChIKey: VWKYWYIZNQDOMN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 230.35, ALogP 3.44, HBA 1, HBD 2, PSA 27.82, QED 0.81
Compound (SMILES): CCCc1[nH]c2ccccc2c1CCNC
InChIKey: LJVAWGXCWSYMSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 216.33, ALogP 2.88, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CNCCc1c(C(C)(C)C)[nH]c2ccccc12
InChIKey: CRGQVOYFGZSYOU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.35, ALogP 3.23, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O
InChIKey: SOUWDYWQNTVVMP-RIRJJDMNSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 531.74, ALogP 1.55, HBA 8, HBD 6, PSA 133.83, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: VJXBYUITQBTTQM-DSRNDQRRSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
InChIKey: QPHJHMOKVYIJGF-DSRNDQRRSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.78, ALogP 1.11, HBA 9, HBD 6, PSA 133.83, QED 0.14
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2
InChIKey: MUNWAZFRKGVMPQ-RIRJJDMNSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 529.73, ALogP 2.08, HBA 8, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 receptor
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 receptor
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC.Cl
InChIKey: GEZWEAPBLKXKGN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 321.26, ALogP 4.16, HBA 1, HBD 2, PSA 27.82, QED 0.8
Compound (SMILES): CCC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: QGRVPKVURRJLGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 323.28, ALogP 4.38, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1CCNC
InChIKey: ASNSVGRCYSMIIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 242.37, ALogP 3.39, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): CCC(C)(C)c1[nH]c2ccccc2c1CCNC
InChIKey: OMHHVTKNDWGWRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.38, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O
InChIKey: SOUWDYWQNTVVMP-RIRJJDMNSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 531.74, ALogP 1.55, HBA 8, HBD 6, PSA 133.83, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: VJXBYUITQBTTQM-DSRNDQRRSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
InChIKey: QPHJHMOKVYIJGF-DSRNDQRRSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 549.78, ALogP 1.11, HBA 9, HBD 6, PSA 133.83, QED 0.14
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2
InChIKey: MUNWAZFRKGVMPQ-RIRJJDMNSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.73, ALogP 2.08, HBA 8, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O
InChIKey: SOUWDYWQNTVVMP-RIRJJDMNSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 531.74, ALogP 1.55, HBA 8, HBD 6, PSA 133.83, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: VJXBYUITQBTTQM-DSRNDQRRSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
InChIKey: QPHJHMOKVYIJGF-DSRNDQRRSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 549.78, ALogP 1.11, HBA 9, HBD 6, PSA 133.83, QED 0.14
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2
InChIKey: MUNWAZFRKGVMPQ-RIRJJDMNSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 529.73, ALogP 2.08, HBA 8, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR receptor
Measurement: Ki = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR receptor
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR receptor
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR receptor
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR receptor
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as increase of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as increase of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as increase of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: NSKDXALGDBAGSA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.22, ALogP 3.62, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: NSKDXALGDBAGSA-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 334.22, ALogP 3.62, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@]12CN3CCC1C2C3
InChIKey: VQZUPPBUGNMRJI-HKJQSTPSSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 307.78, ALogP 1.36, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: NSKDXALGDBAGSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 334.22, ALogP 3.62, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: NSKDXALGDBAGSA-UHFFFAOYSA-N
Target: CDK2/Cyclin O (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-O (unknown origin) using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 334.22, ALogP 3.62, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: BXHIXGPLFQBFFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 531.4, ALogP 3.37, HBA 8, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: BXHIXGPLFQBFFY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.4, ALogP 3.37, HBA 8, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: HNMCJPTZHDRQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 311.34, ALogP 4.47, HBA 3, HBD 2, PSA 72.7, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: CCVLMTQZUQGOLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)n2)cc1
InChIKey: KBPRLLIVAKEOFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)n2)cc1
InChIKey: KYRAEBFMWIFUDJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 312.33, ALogP 3.87, HBA 4, HBD 2, PSA 85.59, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)n2)cc1
InChIKey: YZAHJPKQEQJEQU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.41, ALogP 3.4, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: BKQKPRMOYMYOAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: SXIDCDVJCQQXAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.34, ALogP 4.47, HBA 3, HBD 2, PSA 72.7, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: WHNSGFXLCCFUNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)n2)cc1
InChIKey: CUCVHGWIGWGMTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)n2)cc1
InChIKey: UUFJJJUTNNGIJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 312.33, ALogP 3.87, HBA 4, HBD 2, PSA 85.59, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)n2)cc1
InChIKey: PULKNPVEXMDFCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.41, ALogP 3.4, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Oc1ccc(-c2ccnc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: NLJFBOXPANMGKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): Oc1ccc(-c2ccnc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: AXHMASICYOQTRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: AZAANWYREOQRFB-SETSBSEESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 557.6, ALogP 3.77, HBA 5, HBD 3, PSA 103.43, QED 0.45
Compound (SMILES): COc1cccc(-c2cc3c(=O)[nH]c4ccccc4n3c2)c1
InChIKey: MQAKXLBEDXFDMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FES
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.32, ALogP 3.46, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
InChIKey: PTSWSUSIGQQZOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.44, ALogP 3.42, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1c(F)cccc1F
InChIKey: BBZSEXSOPOXLIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.77, ALogP 4.81, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1
InChIKey: NFMGZVPRGVERNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 585.69, ALogP 6.57, HBA 8, HBD 2, PSA 104.52, QED 0.21