lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Br)cc1
InChIKey: AMSWOVQUQRQFMP-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.18, ALogP 1.85, HBA 3, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: XSOBBCNDWXDGBF-NTEVMMBTSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 305.38, ALogP 2.76, HBA 3, HBD 2, PSA 71.77, QED 0.74
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccccc2Cl)cc1
InChIKey: WEWRQVNILIMKLK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.88, ALogP 3.7, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2)cc1
InChIKey: XSQNZUXNBTZEKA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.88, ALogP 3.7, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2Cl)cc1
InChIKey: DWAKJSOEJNKPME-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.33, ALogP 4.35, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
InChIKey: KCCUCFUQSYGPBH-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to beta3 adrenoceptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.45, ALogP 2.92, HBA 5, HBD 2, PSA 74.51, QED 0.72
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
InChIKey: MVYOBBWPCHPRSG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenoceptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.89, ALogP 3.57, HBA 5, HBD 2, PSA 74.51, QED 0.69
Compound (SMILES): COc1ccc2c(-c3c(C)n(Cc4cc(O[C@@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1
InChIKey: SCDKVHCGNOYKFK-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARgamma expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.94, ALogP 7.22, HBA 7, HBD 1, PSA 95.95, QED 0.21
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: OXVFVRNUVQWEPS-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARgamma expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 554.35, ALogP 7.85, HBA 5, HBD 1, PSA 69.92, QED 0.24
Compound (SMILES): CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: STWITCBWQHTJFJ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARalpha expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.5, ALogP 6.32, HBA 6, HBD 1, PSA 86.99, QED 0.26
Compound (SMILES): Cc1c(C)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(C)c(C)c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: AHKWJFNRXIAYGM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 582.36, ALogP 7.14, HBA 4, HBD 2, PSA 92.34, QED 0.32
Compound (SMILES): Cc1c(C)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c(C)c(C)c1NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: JJQRRTUBQHWNOZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 582.36, ALogP 7.14, HBA 4, HBD 2, PSA 92.34, QED 0.32
Compound (SMILES): O=S(=O)(Nc1c(F)c(F)c(NS(=O)(=O)c2ccc(F)cc2)c(F)c1F)c1ccc(F)cc1
InChIKey: PWIXVELDLTZLJB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 496.41, ALogP 4.12, HBA 4, HBD 2, PSA 92.34, QED 0.4
Compound (SMILES): O=S(=O)(Nc1c(F)c(F)c(NS(=O)(=O)c2ccc(Br)cc2)c(F)c1F)c1ccc(Br)cc1
InChIKey: YZTQGNIUSLWPEW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 618.22, ALogP 5.37, HBA 4, HBD 2, PSA 92.34, QED 0.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O)C(C)(C)S)C(=O)O
InChIKey: CENQCEJVMTZQSP-IDNNGIEASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells
Measurement: Ki = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1107.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCCc3ccccc3C2=O)CC1
InChIKey: USGFBEWNXKQBDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 407.56, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(CCCCN3CCCc4ccccc4C3=O)CC2)cc1
InChIKey: JECLSXTZIUKJEC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.56, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=C1c2ccccc2CCCN1CCCCN1CCN(c2ccccn2)CC1
InChIKey: ZEZPYBMUPDTITR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 378.52, ALogP 3.07, HBA 4, HBD 0, PSA 39.68, QED 0.72
Compound (SMILES): O=C1c2ccccc2CCCN1CCCCN1CCN(c2ncccn2)CC1
InChIKey: MWTBCJINTAEULL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.51, ALogP 2.47, HBA 5, HBD 0, PSA 52.57, QED 0.72
Compound (SMILES): O=C1c2ccccc2CCCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: UIFDNPUSYCXLPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 446.42, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)C1CCCC1
InChIKey: PNDOVVQASFNPEU-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 433, ALogP 2.76, HBA 4, HBD 1, PSA 55.89, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1
InChIKey: YJFXVCRKQWQQLT-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 461.01, ALogP 2.68, HBA 5, HBD 1, PSA 72.96, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2C(N)=O)c2cc[nH]c2n1
InChIKey: UXMMQYWYTBBUJM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 500.61, ALogP 4.08, HBA 8, HBD 4, PSA 124.43, QED 0.29
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: DWLIFZXOELFYNR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [H3]DTG from rat liver homogenates sigma 2 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.38, ALogP 3.53, HBA 3, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: VIYHDCFGTLGXJX-RTOPKKFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells
Measurement: Ki = 117.38 nM (pChEMBL 6.929999828338623)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIKey: RCYXOZUZNZBWFM-RTOPKKFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells
Measurement: Ki = 170.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
InChIKey: OCESMZGTHPOBCE-RTOPKKFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells
Measurement: Ki = 405.32 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: GCLQMLGXNNHFSE-JXHGYLODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.39, HBA 6, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2CCc3ccccc3C2=O)CC1
InChIKey: NQKMYRGFSYIPHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 407.56, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1C(=O)C1CCCCC1
InChIKey: PXISRFQXSJMITK-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.03, ALogP 3.07, HBA 5, HBD 1, PSA 72.96, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cc(F)c(F)cc2C(N)=O)c2cc[nH]c2n1
InChIKey: QESXNQJYKSVPFY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 536.59, ALogP 4.36, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12
InChIKey: ULDVOXNXKFGVKQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 532.62, ALogP 4.48, HBA 8, HBD 4, PSA 110.44, QED 0.26
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: AKIHQQGZUGZPDK-BJXGRRSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: YJAZHMHKHAZEMM-BJXGRRSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells
Measurement: Ki = 22.81 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: LSUKIFCNOSCSGZ-BJXGRRSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells
Measurement: Ki = 818.43 nM (pChEMBL 6.090000152587891)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
InChIKey: NBMBIEOUVBHEBM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from PBR receptor in rat brain membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.47, ALogP 2.85, HBA 6, HBD 0, PSA 73.02, QED 0.5
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)O
InChIKey: KPQZUUQMTUIKBP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 185.18, ALogP 0.48, HBA 5, HBD 1, PSA 81.19, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)[C@@H]2CCCN2C(C)=O)CC1
InChIKey: IAMWSRHYIFFLJT-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 388.51, ALogP 1.33, HBA 5, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)c1ccccc1
InChIKey: YNRMIAUCXUAVPQ-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.99, ALogP 2.8, HBA 5, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): CNC(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12
InChIKey: OTUVWYSSKZWHPS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 532.62, ALogP 4.48, HBA 8, HBD 4, PSA 110.44, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NO)c2cc[nH]c2n1
InChIKey: MFKPZUYWHLWDFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 534.6, ALogP 4.24, HBA 9, HBD 5, PSA 130.67, QED 0.17
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NC[C@@H](O)CO)c2cc[nH]c2n1
InChIKey: SAWLOYCVNOMZOQ-OAQYLSRUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 592.68, ALogP 3.21, HBA 10, HBD 6, PSA 150.9, QED 0.15
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NCCO)c2cc[nH]c2n1
InChIKey: SLOHQMPCYXWRKN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 562.65, ALogP 3.85, HBA 9, HBD 5, PSA 130.67, QED 0.2
Compound (SMILES): COCCNC(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12
InChIKey: ASNDXJNBHVPPGQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 576.68, ALogP 4.5, HBA 9, HBD 4, PSA 119.67, QED 0.19
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn(C)nn3)C[C@]21C
InChIKey: VFXYGRWDLAQGRF-JQFXXIQLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.49, ALogP 1.54, HBA 10, HBD 0, PSA 126.68, QED 0.5
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: KUNNDVWENYFGKD-QQZIBPAVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells
Measurement: Ki = 907.18 nM (pChEMBL 6.039999961853027)
Descriptors: MW 495.58, ALogP 4.54, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2F)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: BGECSWGTDIXGJY-QDPGVEIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of rabbit F10a
Measurement: IC50 = 0.108 nM (pChEMBL 9.970000267028809)
Descriptors: MW 565.96, ALogP 4.3, HBA 6, HBD 3, PSA 116.56, QED 0.33
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1C(=O)C1CCCCC1
InChIKey: JGNODSWDHKLXIU-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 489.06, ALogP 3.46, HBA 5, HBD 1, PSA 72.96, QED 0.45
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): CCn1cc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)nn1
InChIKey: WPEQHEAWQYBXFD-GRTRAUACSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.52, ALogP 2.02, HBA 10, HBD 0, PSA 126.68, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn(Cc4ccccc4)nn3)C[C@]21C
InChIKey: SSOSWXKDSKJGOL-YZKBGIJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 523.59, ALogP 3.05, HBA 10, HBD 0, PSA 126.68, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn(COC(=O)C(C)(C)C)nn3)C[C@]21C
InChIKey: FSACLYXLVDMVBF-SLYCSCQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 547.61, ALogP 2.55, HBA 12, HBD 0, PSA 152.98, QED 0.39
Compound (SMILES): COc1c(O)cccc1C=O
InChIKey: GRIWJVSWLJHHEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): Cc1cc(-c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIKey: YGYPMFPGZQPETF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 242.32, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CC(C)c1cc(-c2cc(C(C)C)c(O)c(C(C)C)c2)cc(C(C)C)c1O
InChIKey: QAISRHCMPQROAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 354.53, ALogP 7.26, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIKey: GSOYMOAPJZYXTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.64, ALogP 7.95, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)c1ccccc1
InChIKey: HCIIIHBTLQASRG-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.03, ALogP 3.66, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3c[nH]nn3)C[C@]21C
InChIKey: WEHYIFKRVMCWNG-SYWBPTBASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.46, ALogP 1.53, HBA 9, HBD 1, PSA 137.54, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4c[nH]nn4)OC(=O)[C@H]3CC[C@]21C
InChIKey: WEHYIFKRVMCWNG-MPZWKKTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.46, ALogP 1.53, HBA 9, HBD 1, PSA 137.54, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CCC2=O)CC1
InChIKey: PZYYRVSHSSHKGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 17570 nM (pChEMBL 4.75)
Descriptors: MW 317.39, ALogP 0.97, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=C1CCC(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NBQXMSOPPNMRSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(C3CCCCC3)C2=O)CC1
InChIKey: OPEFAFJPXBCOEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 399.54, ALogP 2.77, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: NYRSJZZCKXOVET-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.63, QED 0.62
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(O)cc1
InChIKey: MABCNWUERFEOEW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.41, ALogP 3.4, HBA 4, HBD 3, PSA 93.63, QED 0.64
Compound (SMILES): NC(=O)c1cc2c(-c3cccc(-c4ccccc4)c3)cnc(N)c2s1
InChIKey: FIFCMZNMAHBCDZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 345.43, ALogP 4.31, HBA 4, HBD 2, PSA 82, QED 0.58
Compound (SMILES): C/C(=C\CNc1ncnc2[nH]cnc12)CO
InChIKey: UZKQTCBAMSWPJD-FARCUNLSSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 219.25, ALogP 0.7, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): O=c1n(CCN2CCN(c3ccccc3)CC2)c2ccccc2n1-c1ccccc1
InChIKey: LXEDNZVXCRMCHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 398.51, ALogP 3.61, HBA 5, HBD 0, PSA 33.41, QED 0.51
Compound (SMILES): Cc1ccccc1-n1c(=O)n(CCN2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: DOKHWFSPWQFHMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.54, ALogP 3.92, HBA 5, HBD 0, PSA 33.41, QED 0.5
Compound (SMILES): O=c1[nH]c2[nH]cc(-c3ccc(Cl)cc3)c2n2cccc12
InChIKey: MYLDSKSWVJRLAH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.72, ALogP 3.43, HBA 2, HBD 2, PSA 53.06, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]c3[nH]c(=O)c4cccn4c23)cc1OC
InChIKey: GGZFSSXQXCEWAG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.33, ALogP 2.79, HBA 4, HBD 2, PSA 71.52, QED 0.61
Compound (SMILES): O=C1CC(C2CCCCC2)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QPYSGTOGRJIZHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 403.95, ALogP 3.42, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): O=C1CC2(CCCCC2)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JUIIBSXRNFUWDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccc(O)c1
InChIKey: GWVXQSBCYYKLHY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.41, ALogP 3.4, HBA 4, HBD 3, PSA 93.63, QED 0.64
Compound (SMILES): COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O
InChIKey: KMXOCHBBGUIBEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.44, ALogP 3.41, HBA 5, HBD 3, PSA 102.86, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c[nH]c2ccccc12
InChIKey: XCGXAWJRNVHWAI-NTEUORMPSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 2760.58 nM (pChEMBL 5.559999942779541)
Descriptors: MW 260.3, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: GLLJROCIIOPSCB-MQEOCOHRSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human MDMX after 30 mins by surface plasmon resonance spectroscopy
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1495.66
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: CSQNPNFKEHMTBN-UQLAIIKNSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 506.58, ALogP 6.98, HBA 5, HBD 1, PSA 79.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: OUAHCPZNWTVQRU-UQLAIIKNSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 506.58, ALogP 6.98, HBA 5, HBD 1, PSA 79.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: MPQXUNZUKGEJKK-VFHDLGNDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 520.61, ALogP 6.77, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): COc1cccc(-n2c(=O)n(CCN3CCN(c4ccccc4)CC3)c3ccccc32)c1
InChIKey: FCEJPBSBKKOAIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 428.54, ALogP 3.62, HBA 6, HBD 0, PSA 42.64, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)n(CCN3CCN(c4ccccc4)CC3)c3ccccc32)cc1
InChIKey: CMQRRXFYEQIMCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 428.54, ALogP 3.62, HBA 6, HBD 0, PSA 42.64, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(CCn2c(=O)n(-c3ccccc3)c3ccccc32)CC1
InChIKey: SNISZSUHCOKDDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 412.54, ALogP 3.92, HBA 5, HBD 0, PSA 33.41, QED 0.5
Compound (SMILES): Cc1ccccc1N1CCN(CCn2c(=O)n(-c3ccccc3C)c3ccccc32)CC1
InChIKey: YKWLQTJNNWZMOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 17960 nM (pChEMBL 4.75)
Descriptors: MW 426.56, ALogP 4.23, HBA 5, HBD 0, PSA 33.41, QED 0.48
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: RBFHCAHIEQNMRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 350.47, ALogP 2.93, HBA 4, HBD 1, PSA 44.27, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: DMARDGGKPVOAPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.49, ALogP 2.94, HBA 5, HBD 1, PSA 53.5, QED 0.64
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: YQHBPOJXPWDLBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.49, ALogP 3.32, HBA 4, HBD 1, PSA 44.27, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: DKMJRBCGZYNKDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 394.52, ALogP 3.33, HBA 5, HBD 1, PSA 53.5, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: OAJXMROTIQATDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.52, ALogP 3.71, HBA 4, HBD 1, PSA 44.27, QED 0.61
Compound (SMILES): CCC1(c2ccccc2)C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: DZVQJRKACDFACI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.36, ALogP 2.61, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZMZDHUHMXXALFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 294.35, ALogP 3.04, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=c1[nH]c2occ(-c3ccc(Br)cc3)c2n2cccc12
InChIKey: QSUKTPYZECDOJL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.15, ALogP 3.8, HBA 3, HBD 1, PSA 50.41, QED 0.58
Compound (SMILES): O=c1[nH]c2occ(-c3ccc(F)cc3)c2n2cccc12
InChIKey: HWTXMDMKCBTMQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.25, ALogP 3.18, HBA 3, HBD 1, PSA 50.41, QED 0.58
Compound (SMILES): Cc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1
InChIKey: QFRFZNZDBJILJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.28, ALogP 3.35, HBA 3, HBD 1, PSA 50.41, QED 0.57
Compound (SMILES): COc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1
InChIKey: ILWRFQPNMHSIGM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.28, ALogP 3.05, HBA 4, HBD 1, PSA 59.64, QED 0.61
Compound (SMILES): O=c1[nH]c2occ(-c3ccc(Cl)c(Cl)c3)c2n2cccc12
InChIKey: FHYRBNGTHYBAAU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.15, ALogP 4.35, HBA 3, HBD 1, PSA 50.41, QED 0.57
Compound (SMILES): COc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1OC
InChIKey: DXPAUKINSVKLAH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.31, ALogP 3.06, HBA 5, HBD 1, PSA 68.87, QED 0.63
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(NCCS1(=O)=O)C3=O
InChIKey: KJMXEMKLXNMFIG-QFIPXVFZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.45, ALogP 2.07, HBA 7, HBD 1, PSA 110.52, QED 0.69
Compound (SMILES): O=C1C=CC(=O)c2cc3c(cc21)CCCC3
InChIKey: DWXLNXHEUIUNRF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 212.25, ALogP 2.5, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): O=C1c2cc3c(cc2C(=O)C2OC12)CCCC3
InChIKey: YVPMPBRRDXCSDN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.25, ALogP 1.71, HBA 3, HBD 0, PSA 46.67, QED 0.63
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(C)c2)C1
InChIKey: MCHOTIIDAJHLED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.6, ALogP 5.35, HBA 6, HBD 4, PSA 111.96, QED 0.27
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)cc2)C1
InChIKey: USFRNJSCBVCBFY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.58, ALogP 5.04, HBA 6, HBD 4, PSA 111.96, QED 0.29
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(C(F)(F)F)c2)C1
InChIKey: QCLCLBSPZZIVTH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.57, ALogP 6.06, HBA 6, HBD 4, PSA 111.96, QED 0.22
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: VCPLDZSCCJZLMM-VFHDLGNDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 520.61, ALogP 6.77, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc4ccccc34)S/C2=N\c2ccccc2)cc1
InChIKey: ZWLUZLCSIPXYSX-HZPABMAHSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 464.55, ALogP 6.34, HBA 4, HBD 1, PSA 69.97, QED 0.35
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccccc2)cc1
InChIKey: YMCAFJIHSRLDLR-HZPABMAHSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 464.55, ALogP 6.34, HBA 4, HBD 1, PSA 69.97, QED 0.35
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(O)c3)S/C2=N\c2ccccc2)cc1
InChIKey: WIJDKGGGJSWIQY-TUIQHYKLSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 430.49, ALogP 4.89, HBA 5, HBD 2, PSA 90.2, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: QVEWUFRBKNHSKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.55, ALogP 3.72, HBA 5, HBD 1, PSA 53.5, QED 0.55
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: YXVAESPABVPFKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.94, ALogP 3.98, HBA 4, HBD 1, PSA 44.27, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: TVPSEBODOVXBNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.94, ALogP 3.98, HBA 4, HBD 1, PSA 44.27, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: JPLRWJXULZRXCY-LFERIPGTSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 490.64, ALogP 4.29, HBA 6, HBD 1, PSA 54.4, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: JJKLLEHFPKRJTB-HOMRVSDPSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 504.67, ALogP 4.68, HBA 6, HBD 1, PSA 54.4, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: JUXILMXYDLWECU-OBWKWBNQSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.7, ALogP 5.07, HBA 6, HBD 1, PSA 54.4, QED 0.37
Compound (SMILES): O=C1c2[nH]cc(-c3ccc(Cl)cc3)c2-n2cccc21
InChIKey: HZLURVPKJDTSII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.7, ALogP 3.67, HBA 2, HBD 1, PSA 37.79, QED 0.56
Compound (SMILES): COc1ccc(-c2c[nH]c3c2-n2cccc2C3=O)cc1OCc1ccccc1
InChIKey: RCPLEBSNCLLVCP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.41, ALogP 4.6, HBA 4, HBD 1, PSA 56.25, QED 0.49
Compound (SMILES): COc1ccc(-c2c[nH]c3c2-n2cccc2C3=O)cc1O
InChIKey: ZGMPTJKNNNXAHF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.28, ALogP 2.73, HBA 4, HBD 2, PSA 67.25, QED 0.59
Compound (SMILES): O=C1C2=C(C(=O)c3cc4c(cc31)CCCC4)S(=O)(=O)CCN2
InChIKey: IJQZTQOKRUWBKM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 317.37, ALogP 1.17, HBA 5, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): O=C1C2=C(C(=O)c3ccccc31)S(=O)(=O)CCN2
InChIKey: SSICNPWKJXVPBL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 263.27, ALogP 0.3, HBA 5, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): O=C1C2=C(C(=O)c3c(O)cccc31)S(=O)(=O)CCN2
InChIKey: NNNSREJQYFFZDA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 279.27, ALogP 0, HBA 6, HBD 2, PSA 100.54, QED 0.69
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1
InChIKey: JVXJTJQMTBZMJY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 497.6, ALogP 5.05, HBA 7, HBD 4, PSA 121.19, QED 0.26