lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC1CCN(c2ncnc3c2oc2ccc(Cl)cc23)C1
InChIKey: FJGSMAJTUDDGTF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.79, ALogP 3.22, HBA 5, HBD 1, PSA 54.19, QED 0.8
Compound (SMILES): CNC1(C)CCN(c2ncnc3c2oc2ccc(Cl)cc23)C1
InChIKey: XUVJGLAWHNVPQB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.79, ALogP 3.22, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): Clc1ccc2oc3c(N4CC5CCCNC5C4)ncnc3c2c1
InChIKey: LAGRKYBBNRXFND-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.8, ALogP 3.22, HBA 5, HBD 1, PSA 54.19, QED 0.74
Compound (SMILES): CNC1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1
InChIKey: NAUNZRHUJRAJFD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.79, ALogP 3.22, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CNC1CCCN(c2ncnc3c2oc2ccc(Cl)cc23)C1
InChIKey: RBKDYGHFNWSLJM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.79, ALogP 3.22, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CNC1CN(c2ncnc3c2oc2ccc(Cl)cc23)C1
InChIKey: OYMJTEMKKMATMC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 288.74, ALogP 2.44, HBA 5, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1cc3ccc(Cn4c(=O)n(-c5ccccn5)c5ccccc54)nc3cc1C2
InChIKey: NRHGKVLLFNKYDA-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.52, ALogP 2.8, HBA 7, HBD 1, PSA 102.12, QED 0.39
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4C(=O)CCc5ccccc54)nc3cc1C2
InChIKey: YXAAGFHRLUCKJU-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.48, ALogP 2.73, HBA 4, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): O=C1CCc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(C3)C(=O)Nc2ncccc21
InChIKey: GCWWLFCJNPWAEP-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 446.51, ALogP 4.1, HBA 4, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(Cn4c(=O)n5c6c(cccc64)NC(=O)C5)nc3cc1C2
InChIKey: NIDRSUIUJBMPLL-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 468.47, ALogP 1.37, HBA 7, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): CCOc1ccc(C(=O)NC[C@H](CO)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIKey: HKJHEYNVXJRHGM-MRXNPFEDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.46, ALogP 2.81, HBA 6, HBD 3, PSA 105.48, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)NC(C)CNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIKey: QTHWFPCLJROSJA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.46, ALogP 3.84, HBA 5, HBD 2, PSA 85.25, QED 0.54
Compound (SMILES): CCOc1ccc(C(=O)NCC(C)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIKey: IBEVOLBBYRFIRS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.46, ALogP 3.84, HBA 5, HBD 2, PSA 85.25, QED 0.54
Compound (SMILES): CCOc1cccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)c1
InChIKey: GDQGNDISNUUYPE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.43, ALogP 3.45, HBA 5, HBD 2, PSA 85.25, QED 0.52
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCCC2)c1
InChIKey: VJLLKKNPFAWXSC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 512.99, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.36
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCC2)c1
InChIKey: JBCVQQAMZPGYCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 498.96, ALogP 5.85, HBA 6, HBD 1, PSA 102.1, QED 0.39
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCC2)c1
InChIKey: DBKTZXWSVJBIFZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 484.94, ALogP 5.46, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OCC2CC2)c1
InChIKey: LCGZOVMJVMQILM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 484.94, ALogP 5.32, HBA 6, HBD 1, PSA 102.1, QED 0.42
Compound (SMILES): Cc1ccc2cc(CC3CCN(C(=O)c4ccnc5ccccc45)CC3)ccc2n1
InChIKey: CGNJHQNUYOSBHD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.51, ALogP 5.19, HBA 3, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): Cc1ccc2cc(CC3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)ccc2n1
InChIKey: FVPWEZQBGAOBRM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 444.58, ALogP 6.94, HBA 2, HBD 0, PSA 33.2, QED 0.28
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: RDHNUDNYQBWJBH-FXDYGKIASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 540.91, ALogP 3.24, HBA 9, HBD 3, PSA 151.7, QED 0.5
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccnc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: AZUDSKMJCDTMMS-WUBHUQEYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 507.46, ALogP 1.98, HBA 10, HBD 3, PSA 164.59, QED 0.52
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CC#N)c1O
InChIKey: FFXAXBWNIHNCFR-AWNIVKPZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.22, ALogP 0.67, HBA 7, HBD 2, PSA 137.85, QED 0.46
Compound (SMILES): Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)n1
InChIKey: YHVWXXWLRGWNEE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 325.42, ALogP 4.85, HBA 3, HBD 1, PSA 43.84, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIKey: YCLYXZNWHAWIQN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.89, ALogP 5.51, HBA 4, HBD 1, PSA 53.07, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N2CCN(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: ZKGKTICIIGFEPN-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 545.61, ALogP 2.39, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccc(F)cc3)CC2)C1
InChIKey: RBXZKCFVNNEGGD-HSZRJFAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.57, ALogP 2.22, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: HTXMSBSZASVVFP-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 (receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.02, ALogP 2.74, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(OCCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: IBGMGRIUOXKFRJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.62, ALogP 2.58, HBA 7, HBD 0, PSA 92.28, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: ATWCWUVYNZSTIK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.65, ALogP 2.97, HBA 7, HBD 0, PSA 92.28, QED 0.53
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccc(-n3cncn3)cc2)ncnc1N1CCC(Sc2ccccn2)CC1
InChIKey: XPABZYFJCKZPIF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.54, ALogP 3.87, HBA 11, HBD 1, PSA 127.79, QED 0.31
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: WLUISUFZNRYUDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 471.56, ALogP 4.82, HBA 7, HBD 0, PSA 65.94, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC
InChIKey: GIEHCMJOLMYDLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 485.58, ALogP 5.13, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(C(=O)N5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC
InChIKey: BUNXZYXBVGVIPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 499.57, ALogP 4.77, HBA 7, HBD 0, PSA 83.01, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)cc(OC)c1OC
InChIKey: CSIZOJIMVWNMST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.55, ALogP 4.96, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): CN[C@@H]1CCN(c2ncnc3c2oc2ccc(C)cc23)C1
InChIKey: IXOKQQLKEWVWIO-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 282.35, ALogP 2.48, HBA 5, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): CN[C@@H]1CCN(c2ncnc3c2oc2ccc(C(F)(F)F)cc23)C1
InChIKey: WCKXGLVEVPSPGY-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.32, ALogP 3.19, HBA 5, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): CNC1CCN(c2ncnc3c2oc2ccc(-c4ccccc4)cc23)C1
InChIKey: KLCJXUWBFHXMOJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.84, HBA 5, HBD 1, PSA 54.19, QED 0.61
Compound (SMILES): CNC1CCN(c2ncnc3c2oc2ccc(C(=O)O)cc23)C1
InChIKey: WGTFQISCWQAIJJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.33, ALogP 1.87, HBA 6, HBD 2, PSA 91.49, QED 0.76
Compound (SMILES): CNC1CCN(c2ncnc3c2oc2ccc(C#N)cc23)C1
InChIKey: JIHTXJHMWMURNR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 293.33, ALogP 2.05, HBA 6, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CNC(=O)c1ccc2oc3c(N4CCC(NC)C4)ncnc3c2c1
InChIKey: COMUBDYHRWXOAJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.37, ALogP 1.53, HBA 6, HBD 2, PSA 83.29, QED 0.76
Compound (SMILES): O=C1Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1
InChIKey: RHLIRPJERFVMBK-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 488.51, ALogP 2.74, HBA 7, HBD 2, PSA 110.91, QED 0.4
Compound (SMILES): CN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)NC(=O)N3C)c3cccc1c32
InChIKey: NESIWEIPQDJTFW-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.5, ALogP 1.39, HBA 7, HBD 1, PSA 109.54, QED 0.43
Compound (SMILES): CN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc1c32
InChIKey: GPGDUEJARULTDS-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 502.53, ALogP 2.76, HBA 7, HBD 1, PSA 102.12, QED 0.4
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CC5CC(=O)Nc6cccc4c65)nc3cc1C2
InChIKey: BKBXKZHHJMLDJU-KKFPZRRJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 453.5, ALogP 2.7, HBA 5, HBD 2, PSA 94.64, QED 0.58
Compound (SMILES): Cl.O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(-n2cccn2)cc1
InChIKey: VRQBMCXBIWAJIL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.44, ALogP 3.24, HBA 6, HBD 2, PSA 93.84, QED 0.41
Compound (SMILES): O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(Cl)cn1
InChIKey: KDQAPKJRHLBWJB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.81, ALogP 3.1, HBA 5, HBD 2, PSA 88.91, QED 0.58
Compound (SMILES): O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(Cl)nc1
InChIKey: KREKZWAPZKPSCR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.81, ALogP 3.1, HBA 5, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1
InChIKey: PBFHWAXLKCTDCS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.42, ALogP 2.84, HBA 6, HBD 2, PSA 98.14, QED 0.52
Compound (SMILES): CCCOC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: GAVIDKXVNZRKJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.93, ALogP 5.32, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: UJIBXDMNCMEJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPAR-alpha
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 444.87, ALogP 4.54, HBA 6, HBD 1, PSA 102.1, QED 0.54
Compound (SMILES): CCCCCC(=O)N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIKey: RZSREXSSLQKBBS-OUCADQQQSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of thymidine kinase 2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.39, ALogP 0.19, HBA 6, HBD 3, PSA 113.42, QED 0.61
Compound (SMILES): Cc1ccc2cc(CC3CCN(C(=O)c4cccc5nc(-c6ccccc6)ccc45)CC3)ccc2n1
InChIKey: QNRMEKMWCQZJCO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 471.6, ALogP 6.85, HBA 3, HBD 0, PSA 46.09, QED 0.29
Compound (SMILES): Cc1ccc2cc(CC3CCN(C(=O)c4cccc5cn[nH]c45)CC3)ccc2n1
InChIKey: AQTFMHORBULSPB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 384.48, ALogP 4.51, HBA 3, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): Cc1ccc2cc(CC3CCN(C(=O)c4cccc(-c5cn[nH]c5)c4)CC3)ccc2n1
InChIKey: WCRNDBRLPAGMFN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.52, ALogP 5.03, HBA 3, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cc1ccc2cc(CC3CCN(C(=O)c4cccc(-c5cc[nH]n5)c4)CC3)ccc2n1
InChIKey: SLWKHQONXOOWPU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.52, ALogP 5.03, HBA 3, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccco1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: NEHYALXUSWVOLY-XMMISQBUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 496.43, ALogP 2.18, HBA 10, HBD 3, PSA 164.84, QED 0.53
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccoc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: XMGJUUVNLUTCNM-XMMISQBUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 496.43, ALogP 2.18, HBA 10, HBD 3, PSA 164.84, QED 0.53
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccs1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: GORRIYWBJWWIDB-XMMISQBUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.5, ALogP 2.65, HBA 10, HBD 3, PSA 151.7, QED 0.53
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccsc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: OITITKDNZUWOJB-XMMISQBUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 512.5, ALogP 2.65, HBA 10, HBD 3, PSA 151.7, QED 0.53
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIKey: NWHRLRATRMUBMO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 417.94, ALogP 6.29, HBA 4, HBD 1, PSA 53.07, QED 0.38
Compound (SMILES): CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIKey: HPSRCEODDNJXQV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 431.97, ALogP 6.68, HBA 4, HBD 1, PSA 53.07, QED 0.32
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIKey: MFVREGCSTSILCV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 445.99, ALogP 7.07, HBA 4, HBD 1, PSA 53.07, QED 0.28
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: RMNQHMQKUFGTQZ-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 (receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.57, ALogP 2.22, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIKey: QIBDSCJTWMYQTC-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 (receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.56, ALogP 2.36, HBA 5, HBD 2, PSA 84.99, QED 0.48
Compound (SMILES): CC(CN1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZMXNGPQNWZCZQM-PIFIWZBESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.61, ALogP 2.47, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): COc1ccc(OCc2ccccc2)c(CCCNC(C)=O)c1
InChIKey: ZZVSKYNWAZXNJL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 313.4, ALogP 3.34, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1OCc1ccccc1
InChIKey: VKYABHOVHZOAEX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 327.42, ALogP 3.73, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCCC(=O)NCCCc1cc(OC)ccc1OCc1ccccc1
InChIKey: YFQXLSIRGZVJOZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 341.45, ALogP 4.12, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): COc1ccc(OCc2ccccc2)c(CCCNC(=O)c2ccccc2)c1
InChIKey: ADHCOHYCHZGJSV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.47, ALogP 4.64, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): COc1ccc(O)c(CCCNC(C)=O)c1
InChIKey: OMOWUWLCRNGXCM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 223.27, ALogP 1.47, HBA 3, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4C)c3n2)cc(OC)c1OC
InChIKey: BJKIDAJALFVMDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.58, ALogP 5.13, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4F)c3n2)cc(OC)c1OC
InChIKey: QGHDWXGDKDWKGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 489.55, ALogP 4.96, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1
InChIKey: BUYQNLCSZXGAEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 569.73, ALogP 3.89, HBA 7, HBD 0, PSA 86.71, QED 0.36
Compound (SMILES): Cc1cc(-c2cccc3ncc(-c4ccc(C(=O)N5CCOCC5)c(C)c4)nc23)ccc1CN1CCOCC1
InChIKey: QTMBJAFKWNRRDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 522.65, ALogP 4.89, HBA 6, HBD 0, PSA 67.79, QED 0.37
Compound (SMILES): CN[C@@H]1CCN(c2ncnc3c2oc2cc(Cl)ccc23)C1
InChIKey: CWIMPSCSFQAHOE-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 302.76, ALogP 2.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2oc3ccc(Cl)cc3c2n1
InChIKey: GUJLUPNSRRNJKP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 316.79, ALogP 3.09, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CNC1CCN(c2nc(C)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: LEKUKUAFQPDYQL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.79, ALogP 3.14, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)nc3c2oc2ccc(Cl)cc23)CC1
InChIKey: XGCSKGYWSGKZGI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.86, ALogP 4.45, HBA 5, HBD 0, PSA 45.4, QED 0.52
Compound (SMILES): CN1CCN(c2nc(C(F)(F)F)nc3c2oc2ccc(Cl)cc23)CC1
InChIKey: UUCRANZICWLCDT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 370.76, ALogP 3.8, HBA 5, HBD 0, PSA 45.4, QED 0.65
Compound (SMILES): CN[C@@H]1CCN(c2nc(C(F)(F)F)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: WBBJYCNZUHEQHO-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.76, ALogP 3.85, HBA 5, HBD 1, PSA 54.19, QED 0.74
Compound (SMILES): O=C1CC2CN(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1
InChIKey: QPMNQIHFIPFQSE-CFLNXXHPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 473.54, ALogP 4.06, HBA 5, HBD 2, PSA 87.22, QED 0.46
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CC5(C)CC(=O)Nc6cccc4c65)nc3cc1C2
InChIKey: BPFRJWCFOHDGJV-GEVKEYJPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 467.53, ALogP 2.87, HBA 5, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): CC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2
InChIKey: POPMFYTWOQSHIL-BDCODIICSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 487.56, ALogP 4.24, HBA 5, HBD 2, PSA 87.22, QED 0.44
Compound (SMILES): CCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)NC(=O)N1C)C2
InChIKey: YTNSSBQNYOFYGN-CPRJBALCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 481.56, ALogP 3.26, HBA 5, HBD 2, PSA 94.64, QED 0.56
Compound (SMILES): O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(OCC(F)(F)F)nc1
InChIKey: QQBSDNDBBQAJAF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 501.39, ALogP 3.39, HBA 6, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): CCOc1cc(C)c(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1OCC
InChIKey: JNJQFLCWWUSMFO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 528.67, ALogP 7.11, HBA 6, HBD 1, PSA 77.52, QED 0.2
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1
InChIKey: YMDLSFQEGOEKNS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.61, ALogP 4.96, HBA 5, HBD 2, PSA 80.32, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(C(OCCCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
InChIKey: DCWTXUPXSKUDBK-UHFFFAOYSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of thymidine kinase 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 553.7, ALogP 5.55, HBA 5, HBD 2, PSA 93.19, QED 0.16
Compound (SMILES): Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MZDLFVKFDHPYOO-BFHYXJOUSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.88, ALogP 2.15, HBA 6, HBD 4, PSA 108.38, QED 0.5
Compound (SMILES): Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
InChIKey: CHEUTPWOLURCHV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 389.46, ALogP 3.82, HBA 4, HBD 1, PSA 75.29, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
InChIKey: IKCMGTBANLMNNP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.43, ALogP 3.51, HBA 4, HBD 1, PSA 75.29, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)OC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)CC2=O
InChIKey: QVRDYHMUGUBSSM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 375.43, ALogP 3.51, HBA 4, HBD 1, PSA 75.29, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
InChIKey: XXVUVOFFVZCTII-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 391.43, ALogP 3.21, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): O=C1CC2(CCN(C(=O)c3cccc4cn[nH]c34)CC2)Oc2ccc(Cl)cc21
InChIKey: TZJNQOJLXSHROC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 395.85, ALogP 3.86, HBA 4, HBD 1, PSA 75.29, QED 0.68
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: MOZSBJBEHKKIFF-PLYLYKGUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 546.49, ALogP 3.33, HBA 10, HBD 3, PSA 164.84, QED 0.41
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: VVGHKVRWXMPQNH-PLYLYKGUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 562.56, ALogP 3.8, HBA 10, HBD 3, PSA 151.7, QED 0.4
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc12)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: WGABJRKLOKEWKR-BDCODIICSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 556.53, ALogP 3.74, HBA 9, HBD 3, PSA 151.7, QED 0.41
Compound (SMILES): N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIKey: CERJQPWNRISSQS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 442.95, ALogP 6.18, HBA 5, HBD 1, PSA 76.86, QED 0.33
Compound (SMILES): CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
InChIKey: NUIFIDDTXFLIIH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.49, ALogP 4.6, HBA 4, HBD 2, PSA 72.94, QED 0.5
Compound (SMILES): CCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
InChIKey: XQBNJCIXEUWCLY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.52, ALogP 4.99, HBA 4, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
InChIKey: JVCBUYGOEGKVHN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.55, ALogP 5.38, HBA 4, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): CC(CN1CCN(C(=O)c2ccccc2)CC1)N1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: FPRIQQJLAIFZQG-PIFIWZBESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.61, ALogP 2.47, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): CCC(CN1CCN(C(=O)c2ccccc2)CC1)N1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: CTXCLYPEULYDKG-IKOFQBKESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.63, ALogP 2.86, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): CCC(CN1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: NHIVXANMOMOPQC-IKOFQBKESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.63, ALogP 2.86, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: OWVQWEHJNRKTSY-YJIDBOMVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 655.8, ALogP 3.94, HBA 10, HBD 2, PSA 128.29, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: DOIHBCAHVZCZBV-BQEUZBSESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 627.75, ALogP 3.16, HBA 10, HBD 2, PSA 128.29, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1
InChIKey: OLSXUWDWUPKCRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 597.72, ALogP 3.33, HBA 10, HBD 3, PSA 120.01, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: YVBGWYMZUVOVAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 625.78, ALogP 3.67, HBA 10, HBD 2, PSA 111.22, QED 0.4
Compound (SMILES): CN(C)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCC4COC5)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: JVGONGAUWGLLLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 570.7, ALogP 3.98, HBA 9, HBD 2, PSA 107.98, QED 0.44
Compound (SMILES): CNCc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCC4COC5)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: QIXLGRGBODTYKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 556.67, ALogP 3.64, HBA 9, HBD 3, PSA 116.77, QED 0.4
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCC4COC5)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: FZPTZJXAPPIMHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 600.72, ALogP 3.86, HBA 10, HBD 2, PSA 117.21, QED 0.38
Compound (SMILES): CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: NCMPMDQMBRJTPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 655.8, ALogP 3.54, HBA 11, HBD 2, PSA 120.45, QED 0.35
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)cc1)Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1
InChIKey: KUARKKJFJBPZHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 626.76, ALogP 4.39, HBA 10, HBD 2, PSA 117.21, QED 0.35