lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cc(C#Cc2cccc(NC(=O)c3ccccc3F)c2)sc1NC(N)=O
InChIKey: OFYZZTBHDAWADY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.45, ALogP 4.23, HBA 4, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): CC(=O)c1cc(C#Cc2cccc(NC(=O)c3cccc(NC(=O)c4ccccc4)c3)c2)sc1NC(N)=O
InChIKey: ZNWHOGNAIXXVGF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 522.59, ALogP 5.35, HBA 5, HBD 4, PSA 130.39, QED 0.2
Compound (SMILES): CC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)oc1N
InChIKey: VJECUFBBOMEYBX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.32, ALogP 3.42, HBA 4, HBD 1, PSA 69.12, QED 0.84
Compound (SMILES): NC(=O)Nc1cc(-c2ccccc2)sc1C(N)=O
InChIKey: HKWYRLYHYBFHLL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 261.31, ALogP 2, HBA 3, HBD 3, PSA 98.21, QED 0.79
Compound (SMILES): CC(=O)c1nc(-c2ccc(C)cc2)oc1N
InChIKey: FZVARLXLOBXMBE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.24, ALogP 2.43, HBA 4, HBD 1, PSA 69.12, QED 0.78
Compound (SMILES): COC(=O)c1sc(-c2ccc(F)cc2)cc1N
InChIKey: YIBRKYVKVWTHEM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 251.28, ALogP 2.92, HBA 4, HBD 1, PSA 52.32, QED 0.83
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2c(F)cccc2Cl)c2cccc(C)c2n1
InChIKey: VCOPSVZAJXBBQG-AUEPDCJTSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 401.89, ALogP 4.89, HBA 4, HBD 1, PSA 54.35, QED 0.38
Compound (SMILES): COC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc(OC)cc2)cc1
InChIKey: WBCKAUTWMFJUNH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 441.51, ALogP 2.44, HBA 6, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): CCC(c1ccc(O)c(OC)c1)c1cccc(O)c1O
InChIKey: SHJXYTKJNPPAHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 274.32, ALogP 3.35, HBA 4, HBD 3, PSA 69.92, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2cc[n+]([O-])cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VSFNSAMXWDWLFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 473.75, ALogP 5.69, HBA 4, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cn1
InChIKey: XQIUOZXRVSDJGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.78, ALogP 6.76, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C)[n+](C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.[I-]
InChIKey: UOOIATGLUVHGIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 486.81, ALogP 6.19, HBA 3, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNS(C)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OEODGEHOQCFPAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 571.96, ALogP 6.04, HBA 5, HBD 2, PSA 93.09, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNS(N)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YGFOYDBZLKHHSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 572.95, ALogP 5.28, HBA 5, HBD 3, PSA 119.11, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCC2CCC(CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XCUGJBBEKXFPSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 583.97, ALogP 5.89, HBA 5, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCC2CCC(CNS(N)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RHPHCZQYECTNKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 584.96, ALogP 5.14, HBA 5, HBD 3, PSA 119.11, QED 0.34
Compound (SMILES): Cc1c(C(=O)NC[C@H]2CC[C@@H](CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XCUGJBBEKXFPSM-HDICACEKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 583.97, ALogP 5.89, HBA 5, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)nc3[nH]cnc23)c1
InChIKey: YKLYVNLMRJKAPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 298.31, ALogP 1.86, HBA 7, HBD 3, PSA 118.81, QED 0.63
Compound (SMILES): Nc1nc(N)nc(-c2ccc(Oc3ccccc3N)cc2)n1
InChIKey: MRYYFGCEGIUXMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: Kd = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 294.32, ALogP 2.08, HBA 7, HBD 3, PSA 125.96, QED 0.63
Compound (SMILES): Cc1ccc(/C=C/c2nc(N)nc(-c3ccccc3O)n2)o1
InChIKey: LRNHALJEVHZMBB-CMDGGOBGSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.31, ALogP 2.9, HBA 6, HBD 2, PSA 98.06, QED 0.77
Compound (SMILES): O=C1N/C(=N\c2ccc(O)cc2)S/C1=C\c1c[nH]c2ccccc12
InChIKey: FDROHGNBKPFIAH-SXGWCWSVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: Kd = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 335.39, ALogP 3.77, HBA 4, HBD 3, PSA 77.48, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)c2c(N)n(-c3cccc(O)c3)c3nc4ccccc4nc23)cc1
InChIKey: ZEFANEBOMGSMNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: Kd = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.48, ALogP 4.1, HBA 6, HBD 3, PSA 106.06, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: SSUPGTNPEZPMHH-MOPGFXCFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 336.44, ALogP 3.62, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: LVMYACNRPQHLBX-UXHICEINSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.49, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(C)N1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: TYKPGRUYXMYNGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): CC(C)C1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: XRGDRBAOIBNRQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 360.51, ALogP 5.11, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): CCCN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: XCJNYXHURPREPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCN(C5CCCCC5)CC4)n3)cccc2c1
InChIKey: DPVZNLKVPWECGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.56, ALogP 4.7, HBA 5, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: VWSPYGVSTWEEDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 361.45, ALogP 2.91, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: BJXFHKHIABEKFL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.53, ALogP 4.3, HBA 6, HBD 1, PSA 70.59, QED 0.68
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCNCC4)n3)cccc2c1
InChIKey: XGFNUPSMSGUBHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 319.41, ALogP 2.65, HBA 5, HBD 2, PSA 53.08, QED 0.77
Compound (SMILES): OCCN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: DHFIEEAUWIMEDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 363.47, ALogP 2.36, HBA 6, HBD 2, PSA 64.52, QED 0.7
Compound (SMILES): COCCN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: DZIRKEXGKAKOQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 377.49, ALogP 3.01, HBA 6, HBD 1, PSA 53.52, QED 0.68
Compound (SMILES): CN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: QNWZDUYKZZHAGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 359.48, ALogP 3.43, HBA 5, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): CC1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: MPKJUPMKOWVRJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 358.49, ALogP 4.91, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): CC(C)N1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: LEAAVIRMAKBSFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 387.53, ALogP 4.21, HBA 5, HBD 1, PSA 44.29, QED 0.69
Compound (SMILES): CC(C)C1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: CVQHIOMRMRSNJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 386.54, ALogP 5.55, HBA 4, HBD 1, PSA 41.05, QED 0.6
Compound (SMILES): CCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: DYOASIUUFDKCDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 387.53, ALogP 4.21, HBA 5, HBD 1, PSA 44.29, QED 0.66
Compound (SMILES): c1ccc(C(Nc2ccnc(N3CCN(C4CCCCC4)CC3)n2)c2ccccc2)cc1
InChIKey: PUBPSPLUBMSJBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.6, ALogP 5.13, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: CCGCMKRPCWRKHM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.49, ALogP 3.35, HBA 5, HBD 1, PSA 61.36, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: ZSZJENSOCJBMJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.57, ALogP 4.74, HBA 6, HBD 1, PSA 70.59, QED 0.61
Compound (SMILES): c1ccc(C(Nc2ccnc(N3CCNCC3)n2)c2ccccc2)cc1
InChIKey: PSBOCDRVKVEKLS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.45, ALogP 3.09, HBA 5, HBD 2, PSA 53.08, QED 0.74
Compound (SMILES): OCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: FZADFPZVKLQJAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 389.5, ALogP 2.79, HBA 6, HBD 2, PSA 64.52, QED 0.65
Compound (SMILES): COCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: XMNROCANBHGXJN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.53, ALogP 3.45, HBA 6, HBD 1, PSA 53.52, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CC=C(c2ccccc2)CC1
InChIKey: YAAHSXLMTCZDEI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed as inhibition of [1,2-(n)3H]cortisone to [3H]-cortisol after 60 mins by scintillation proximity assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 349.45, ALogP 4.32, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: SBLKQUPOVXEMDD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed as inhibition of [1,2-(n)3H]cortisone to [3H]-cortisol after 60 mins by scintillation proximity assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 455.89, ALogP 4.42, HBA 4, HBD 0, PSA 53.51, QED 0.59
Compound (SMILES): Fc1cccc(Cl)c1CSc1nnc(-c2ccco2)n1-c1ccc(OCc2ccccc2)cc1
InChIKey: NASSVQVVJPJVJF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed as inhibition of [1,2-(n)3H]cortisone to [3H]-cortisol after 60 mins by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 491.98, ALogP 7.19, HBA 6, HBD 0, PSA 53.08, QED 0.21
Compound (SMILES): CCC(c1nc2sccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: DNQXAMSJBTVZOF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.63, ALogP 4.76, HBA 6, HBD 1, PSA 81.22, QED 0.38
Compound (SMILES): CCC(c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: NTQOGRLUBILFEL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.65, ALogP 4.46, HBA 7, HBD 1, PSA 94.11, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: SMFXSYMLJDHGIE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 503.67, ALogP 4.71, HBA 7, HBD 1, PSA 94.11, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(CC(F)(F)F)n2)cc1
InChIKey: LIGQMVRHFOCWBV-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.43, ALogP 3.73, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(CCO)n2)cc1
InChIKey: QBWTYVZNFJLATQ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 357.45, ALogP 2.16, HBA 6, HBD 1, PSA 67.59, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ccccc3)n2)cc1
InChIKey: PVSCDTBWUUAXJQ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.5, ALogP 4.15, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ccccn3)n2)cc1
InChIKey: BLZQWQXNRGJXFS-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ncccn3)n2)cc1
InChIKey: JFHYZQNXNHZARY-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.48, ALogP 2.94, HBA 7, HBD 0, PSA 73.14, QED 0.58
Compound (SMILES): Cc1cc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)n[nH]c1=O
InChIKey: DTMJRGRXYMQQFI-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cc(-c3ccccn3)c(=O)[nH]n2)cc1
InChIKey: IUXXMWRCYIUEAV-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 390.49, ALogP 3.75, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: REOJELNRUGHANJ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2n[nH]c(=O)cc2-c2ccccn2)cc1
InChIKey: FDONLUADVNNDHR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.49, ALogP 3.75, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1F
InChIKey: YVXDOSIKSIZMGR-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.42, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)c(F)c1
InChIKey: WGBQXIANYLTAHQ-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 331.39, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1Cl
InChIKey: FKZPHHNJWMTMNN-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.87, ALogP 3.35, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCCOc1c(F)cc(-c2ccc(=O)n(C)n2)cc1F
InChIKey: YNVCMSXVHXXVJI-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 363.41, ALogP 2.98, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCCOc1c(F)cc(-c2ccc(=O)[nH]n2)cc1F
InChIKey: CVWBBUYUSWNUBE-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.38, ALogP 2.97, HBA 4, HBD 1, PSA 58.22, QED 0.81
Compound (SMILES): COc1cc(OCCCN2CCC[C@H]2C)ccc1-c1ccc(=O)[nH]n1
InChIKey: VSCYFWPBZANBSJ-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 1, PSA 67.45, QED 0.78
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1C#N
InChIKey: AFEMXVRMEKINAU-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.41, ALogP 2.56, HBA 5, HBD 1, PSA 82.01, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cn1
InChIKey: IOJNMGYMVOAFSY-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 314.39, ALogP 2.09, HBA 5, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): C[C@H](COc1ccc(-c2ccc(=O)n(C)n2)cc1)CN1CCC[C@H]1C
InChIKey: VHKZHZYOGPESQF-JKSUJKDBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 341.46, ALogP 2.95, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): C[C@@H](COc1ccc(-c2ccc(=O)n(C)n2)cc1)CN1CCC[C@H]1C
InChIKey: VHKZHZYOGPESQF-HZPDHXFCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.46, ALogP 2.95, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-n3cccn3)c2)nc1
InChIKey: YWKTUNHCMPHUCG-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of Activin A in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.31, ALogP 2.72, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-n3ccnc3)c2)nc1
InChIKey: RRSMQTBPLPCBAN-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of Activin A in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 288.31, ALogP 2.72, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cn1
InChIKey: QPFVXQGTWSDAJK-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of Activin A in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.49, ALogP 3.93, HBA 6, HBD 1, PSA 79.82, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(-c3cc(-c4c[nH]nc4-c4ccccn4)ccn3)cn2)CC1
InChIKey: BVWNOAMYVMKTGC-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of Activin A in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 397.49, ALogP 3.35, HBA 6, HBD 1, PSA 73.83, QED 0.57
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: HYVLLMHHSJIFSU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha-1A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 3.91, HBA 5, HBD 0, PSA 39.52, QED 0.68
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: VXFHKYALKRURJZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha-1A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.55, ALogP 4.29, HBA 5, HBD 0, PSA 39.52, QED 0.77
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CC(C)C)CC2)O1
InChIKey: UZYLFJRNQUYFQY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha-1A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.48, ALogP 3.36, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CCC(C)C)CC2)O1
InChIKey: XHRYSFFNMRUMRJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha-1A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.51, ALogP 3.75, HBA 5, HBD 0, PSA 39.52, QED 0.8
Compound (SMILES): Cn1cc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cn1
InChIKey: AQPVZDUZQVWOEP-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of Activin A in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 302.34, ALogP 2.93, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3cccnc3)CC2)C1
InChIKey: YBQZLWPFQRLDTC-UHGJSFDGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.5, ALogP 2.46, HBA 5, HBD 3, PSA 94.56, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(c3c[nH]c4ccccc34)CC2)C1
InChIKey: FJNWTDVVZNEGPW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 498.55, ALogP 4.44, HBA 3, HBD 3, PSA 77.23, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: QTNRUICBYFHOBZ-NBEIKUQISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.52, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccccc3)CC2)C1
InChIKey: NMRHWRNUJPVSFE-LBZQVFOQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 459.51, ALogP 3.96, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NC1CN([C@H]2CC[C@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: VLGQQGBAZGCDNJ-CYWCHRQTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 435.52, ALogP 2.67, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NC1CN([C@H]2CC[C@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: ZKCFIHVGKYMOOL-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.52, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): COc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: GJYACPVUIOTYOV-VVOJOOEHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.54, ALogP 3.97, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(O)cc3)CC2)C1
InChIKey: VJYPOQFOBLLZGR-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 475.51, ALogP 3.67, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): COC(=O)c1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: PUGUKUOQIIUORX-RXAXNXDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.55, ALogP 3.75, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(C(=O)O)cc3)CC2)C1
InChIKey: GSASYNLMWPJCFM-VVOJOOEHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 503.52, ALogP 3.66, HBA 4, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(N4CCCC4)cc3)CC2)C1
InChIKey: JZRORTLHTQXXDH-WVPZODRTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 528.62, ALogP 4.56, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc4[nH]cnc4c3)CC2)C1
InChIKey: VKTHBCCPYLGDJQ-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 499.54, ALogP 3.84, HBA 4, HBD 3, PSA 90.12, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3cccnc3)CC2)C1
InChIKey: BAZCORFCZVDJNX-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 460.5, ALogP 3.36, HBA 4, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): COc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: PWZJJDJNMPHXPO-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.53, ALogP 3.37, HBA 5, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): COc1cnccc1[C@H]1CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: JBYSLYJGZMRBFN-UKIBZPOASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.53, ALogP 3.37, HBA 5, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): COc1cc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)ccn1
InChIKey: KTQOBGHRYHVWCO-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.53, ALogP 3.37, HBA 5, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3cnccn3)CC2)C1
InChIKey: YCFZQCRYKACGKE-RHDGDCLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 461.49, ALogP 2.75, HBA 5, HBD 2, PSA 87.22, QED 0.69
Compound (SMILES): CN(C)c1ncc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: RMIZYUMWEUFFGE-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 504.56, ALogP 2.82, HBA 6, HBD 2, PSA 90.46, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(O)cn3)CC2)C1
InChIKey: ZXLRVOHADIRDTA-RHDGDCLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.5, ALogP 3.06, HBA 5, HBD 3, PSA 94.56, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccncc3O)CC2)C1
InChIKey: OWGBFYYPIAIMDH-RHDGDCLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 476.5, ALogP 3.06, HBA 5, HBD 3, PSA 94.56, QED 0.6
Compound (SMILES): Nc1cccnc1[C@H]1CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: WTXGXHROIBXUJC-RHDGDCLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.52, ALogP 2.94, HBA 5, HBD 3, PSA 100.35, QED 0.6
Compound (SMILES): Nc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIKey: UOPRHVPDLPNSEU-SGNKCFNYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 475.52, ALogP 2.94, HBA 5, HBD 3, PSA 100.35, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccccc3)CC2)C1
InChIKey: QCPLMEBVJKAVGY-PEPAQOBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 475.51, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc(F)cc3)CC2)C1
InChIKey: XULVMRUMTSIIFH-PEPAQOBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.5, ALogP 3.21, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): N#Cc1cccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIKey: LYTSOOZQXOHDBG-WZJNIGMMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 500.52, ALogP 2.94, HBA 5, HBD 3, PSA 105.46, QED 0.57
Compound (SMILES): CN(C)c1cccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIKey: DUXDQMNXPCZQLV-HNACLESGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.58, ALogP 3.13, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): COc1ccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: UARNPVFEWLAVGQ-IVHGUIJPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 505.54, ALogP 3.07, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc4c(c3)OCO4)CC2)C1
InChIKey: JGTRPNAQMCJPRH-IHRKKFBRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 519.52, ALogP 2.79, HBA 6, HBD 3, PSA 100.13, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc4c(c3)OCC4)CC2)C1
InChIKey: MUASMHOMZSYLAM-HNACLESGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.55, ALogP 3, HBA 5, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): Cc1cccc(C)c1[C@]1(O)CC[C@@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: TZKCRWKVXTVJNJ-HNACLESGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 503.57, ALogP 3.68, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](F)(c3ccccc3)CC2)C1
InChIKey: UIXXHYJYOADLPS-PEPAQOBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.5, ALogP 4.04, HBA 3, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): N[C@]1(c2ccccc2)CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: CUVUMQNQHNMFND-PEPAQOBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.53, ALogP 3.03, HBA 4, HBD 3, PSA 87.46, QED 0.6
Compound (SMILES): CCCCCCCCN1CCC2(CC1)OC(OC)Cc1c2cnn1-c1ccccc1
InChIKey: KAOJXFGRVRYMTH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha-1A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.59, ALogP 5.07, HBA 5, HBD 0, PSA 39.52, QED 0.54
Compound (SMILES): Cc1cccc(N2CCC(C)(c3ccccc3)OC2=O)c1
InChIKey: YPCOLEPFZYAVIO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 281.36, ALogP 4.26, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(-c3ccccc3)c2)C(=O)O1
InChIKey: PMNFSAGLIMRJAD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 343.43, ALogP 5.62, HBA 2, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(-c3ccccc3F)c2)C(=O)O1
InChIKey: CJOYNVRXISNTHV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.42, ALogP 5.75, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(-c3cccc(F)c3)c2)C(=O)O1
InChIKey: SFOFGISPBWRXTM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 361.42, ALogP 5.75, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3)c2)C(=O)O1
InChIKey: GRECFJMRKUEXPU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 361.42, ALogP 5.75, HBA 2, HBD 0, PSA 29.54, QED 0.59