lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2c(C3=NNC(=O)CC3C)ccc(OC)n2c1
InChIKey: KZEQZANCHVGFLX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 285.35, ALogP 2.37, HBA 4, HBD 1, PSA 55.1, QED 0.94
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: RWBHUSIDRJJGGU-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: QDKRCZLVZABFFP-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: ADQUKNFCICZRTP-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 527.46, ALogP 4.86, HBA 8, HBD 1, PSA 108.72, QED 0.32
Compound (SMILES): CC[C@@H](Oc1cccc(Cn2c(=O)n(-c3noc4cc(OC)ccc34)c3ccc(C(F)(F)F)cc32)c1)C(=O)O
InChIKey: GPSIAMKGPQDROJ-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 3657 nM (pChEMBL 5.440000057220459)
Descriptors: MW 541.48, ALogP 5.25, HBA 8, HBD 1, PSA 108.72, QED 0.29
Compound (SMILES): O=C(CCCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1
InChIKey: WIFDOUQOJULUSV-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.39, ALogP 3.63, HBA 6, HBD 0, PSA 72.12, QED 0.8
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccc(F)cc1)C2=O
InChIKey: FLAUJYDYJZIENE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 370.36, ALogP 3.2, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2=S
InChIKey: ABPAJGQYMSRKLV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.44, ALogP 3.46, HBA 3, HBD 1, PSA 45.47, QED 0.73
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: ARBQPBSKSGGLOH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 368.43, ALogP 3.6, HBA 3, HBD 1, PSA 45.47, QED 0.72
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccc(C(F)(F)F)cc1)C2=S
InChIKey: WSKLGMKCEUCXCV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 4.62, HBA 3, HBD 1, PSA 45.47, QED 0.48
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccc(Br)cc1F)C2=S
InChIKey: CSWPBKIRCDOXDZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.32, ALogP 4.5, HBA 3, HBD 1, PSA 45.47, QED 0.58
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(C(F)(F)F)cc1)C2=S
InChIKey: ZHCFANIYRYFINK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.44, ALogP 4.48, HBA 3, HBD 1, PSA 45.47, QED 0.64
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1)C2=S
InChIKey: NCOJBOIGJDFUFH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.34, ALogP 4.22, HBA 3, HBD 1, PSA 45.47, QED 0.63
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Br)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: VCIKOFNZHVBBEO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.34, ALogP 4.22, HBA 3, HBD 1, PSA 45.47, QED 0.63
Compound (SMILES): O=C(O)Cn1c2c(c3ccc(Cl)cc31)CCN(Cc1ccccc1)C2=S
InChIKey: HGDKZQHNFQCWQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.89, ALogP 4.11, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: DTDFMPACMOAVIO-XVNBXDOJSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: KRFSGKHLVPPVPL-XVNBXDOJSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 331.17, ALogP 4.07, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc2c(c1)OCO2
InChIKey: NRLCGJYDEHENOF-ZZXKWVIFSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Competitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by Line-weaver Burk plot analysis
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 420.77, ALogP 6.24, HBA 4, HBD 0, PSA 48.67, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c(OC)c1OC
InChIKey: FSIMGKYEOKOUSI-QPJJXVBHSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 342.35, ALogP 3.34, HBA 6, HBD 0, PSA 63.22, QED 0.59
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC
InChIKey: ATJICGUURCGORE-GQCTYLIASA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux measured after 30 mins by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 342.35, ALogP 3.34, HBA 6, HBD 0, PSA 63.22, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1
InChIKey: GCAMNDUFFSLUIJ-VAWYXSNFSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 303.32, ALogP 4.64, HBA 3, HBD 0, PSA 60.21, QED 0.31
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIKey: VZFRSPMIFYIXSS-MDWZMJQESA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 288.35, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)c1ccc2ccccc2c1
InChIKey: HTFOFUHKAZYGLA-CCEZHUSRSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 308.38, ALogP 5.89, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIKey: OCHBFKMZYRIYDH-KPKJPENVSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 4.43, HBA 2, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): CN1CCN(c2ccc3cc2/C=C\c2cccc(c2)Nc2nc(ncc2Cl)N3)CC1
InChIKey: PQWMPNOEVZUAMY-WAYWQWQTSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.93, ALogP 4.85, HBA 6, HBD 2, PSA 56.32, QED 0.46
Compound (SMILES): COc1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)/C=C\2
InChIKey: RFGQJBDNBFKIBC-HYXAFXHYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 448.96, ALogP 4.86, HBA 7, HBD 2, PSA 65.55, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cc(ccc1N(C)S(C)(=O)=O)/C=C\2
InChIKey: YUQYFLQGUXUMBN-ALCCZGGFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 556.09, ALogP 4.26, HBA 9, HBD 2, PSA 102.93, QED 0.38
Compound (SMILES): CC(C)N[C@H]1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: UHFOOJOVKSJDJK-IYBDPMFKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.43, ALogP 2.86, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): CC(C)N(C)[C@H]1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: CYGPYQOZKURPPY-CALCHBBNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.46, ALogP 3.2, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: QPODIPXQCZIJHZ-SLYNCCJLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 511.57, ALogP 2.78, HBA 5, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): CCN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: GCUSTVXIYAVKCZ-KAGYGMCKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 525.59, ALogP 3.17, HBA 5, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): CCCN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: KHCGQNNAJBTIHM-UNWVZKJWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 539.62, ALogP 3.56, HBA 5, HBD 3, PSA 104.37, QED 0.43
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CC[C@@H](NC2CCC2)[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: UXNYTXIRIGGUEZ-WNOPAQSVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 551.63, ALogP 3.7, HBA 5, HBD 3, PSA 104.37, QED 0.44
Compound (SMILES): COc1cccc(Nc2ccnc(Nc3cccc(OC)c3)n2)c1
InChIKey: NPZJPJKMIHGWNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): COc1ccccc1Nc1ccnc(Nc2ccccc2OC)n1
InChIKey: RPHIAMNJFYVZHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): OC(CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2)c1ccccc1
InChIKey: VUFNUKBMMACISY-YIQUMBJJSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.6, ALogP 5.62, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1cccc(C(O)CN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)c1
InChIKey: YBHBANDUUNYIEK-WBFMPTLQSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.6, ALogP 5.33, HBA 4, HBD 2, PSA 52.93, QED 0.55
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-ITGUQSILSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 1563.15 nM (pChEMBL 5.809999942779541)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-CLLJXQQHSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-WDNDVIMCSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIKey: ZVQCTZVWEBSXKK-AERCQKQUSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.45, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIKey: ZVQCTZVWEBSXKK-WKCHPHFGSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.45, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: SKNRIMBFFBIGKY-SZJSPXDBSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 350.48, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1ccccc1)c1ccccc1
InChIKey: CAELFFAMXVUOKR-LUQWZTMUSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2C[C@@H](O)c1ccccc1)c1ccccc1
InChIKey: CAELFFAMXVUOKR-IVAOSVALSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2C[C@H](O)c1ccccc1)c1ccccc1
InChIKey: CAELFFAMXVUOKR-BQJUDKOJSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): C[N+]1(CC(O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: UOBMQJGLFUHOEX-ZPIFYHBTSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.48, ALogP 3.72, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[N+]1(C[C@H](O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: UOBMQJGLFUHOEX-JBYSATMRSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.48, ALogP 3.72, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cccc(O)c1)c1ccccc1
InChIKey: HNKCQIBPNBWSJP-QHGOKARQSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.45, ALogP 3.28, HBA 5, HBD 2, PSA 70, QED 0.79
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIKey: NVMXPYIQUOIQFV-DXEPCULOSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.44, ALogP 2.98, HBA 6, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): CC(=O)Oc1ccc(Cl)cc1C1OC(c2ccc3c(c2)OCCO3)=NN1C(C)=O
InChIKey: OXNCCJLMDNRIKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma after 4 hrs
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.82, ALogP 3.28, HBA 7, HBD 0, PSA 86.66, QED 0.56
Compound (SMILES): CC(=O)Oc1ccc(Br)cc1C1OC(c2ccc3c(c2)OCCO3)=NN1C(C)=O
InChIKey: XPIKDZZGTUOARA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma after 4 hrs
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 461.27, ALogP 3.38, HBA 7, HBD 0, PSA 86.66, QED 0.51
Compound (SMILES): CC(=O)Oc1c(Cl)cc(Cl)cc1C1OC(c2ccc3c(c2)OCCO3)=NN1C(C)=O
InChIKey: MNHIDSSSGWWMFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma after 4 hrs
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 451.26, ALogP 3.93, HBA 7, HBD 0, PSA 86.66, QED 0.52
Compound (SMILES): CC(=O)Oc1c(Br)cc(Br)cc1C1OC(c2ccc3c(c2)OCCO3)=NN1C(C)=O
InChIKey: AECYPBRDQVSQHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma after 4 hrs
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 540.16, ALogP 4.15, HBA 7, HBD 0, PSA 86.66, QED 0.43
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/CF
InChIKey: XZWRXMFAFBSAJC-BFKYMBCJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to rat DAT
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.43, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C(\I)C(F)(F)F
InChIKey: XOBBOJHELMBHFC-JVEPLPTMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 493.31, ALogP 4.99, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C(I)=C/C(F)(F)F
InChIKey: RYXJNKOIIVLWKR-ANDHVUINSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 493.31, ALogP 4.99, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: MMKZDDDDODERSJ-JJXSEGSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1
InChIKey: UAMCGXVVAUEEEU-HZMVEIRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.4, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1
InChIKey: JHKFTIBAMCJBQD-MLHJIOFPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.43, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: IYCQCLWRGXVAAB-KKXYHZGYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.36, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: GNESBMMZVPTREH-XZDPQHSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 289.38, ALogP 2.43, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1
InChIKey: MHLJBHUTXVYXFH-SVGFKBNWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 303.4, ALogP 2.82, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: FZOYELFHFXKPHX-HPBDAGMYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 317.43, ALogP 3.21, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC/C=C/I)N3C)cc1
InChIKey: JYVUVBBGJVSAKX-DXWKFQSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC/C=C\I)N3C)cc1
InChIKey: JYVUVBBGJVSAKX-NRBQRPOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C/C=C/CF
InChIKey: SGCXLJVGGMOGGK-MBHMRJJTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 335.39, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C/C=C/CF
InChIKey: LMVDJMCDHZLBFE-MBHMRJJTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 351.85, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)C[C@@H]2CC[C@H]1N2C/C=C/CF
InChIKey: FXIKVFNIIRHKBX-MBHMRJJTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.3, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccccc12
InChIKey: HHIJGCJEWLWXBM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (126-490) (unknown origin) extracted from bacteria suing 33P-ATP by radioactive filter binding assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 251.24, ALogP 3.13, HBA 3, HBD 2, PSA 66.23, QED 0.47
Compound (SMILES): COc1cccc2[nH]c3c(=O)oc4ccc(O)cc4c3c12
InChIKey: JAODCGWWLWBPAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 3.14, HBA 4, HBD 2, PSA 75.46, QED 0.53
Compound (SMILES): Cc1cccc2[nH]c3c(=O)oc4ccc(O)cc4c3c12
InChIKey: IWXKMJWVNVLANS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 3.44, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): CCCOc1cccc2[nH]c3c(=O)oc4ccc(O)cc4c3c12
InChIKey: QMLNSBYTRQJUGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.92, HBA 4, HBD 2, PSA 75.46, QED 0.56
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cccc(C(F)(F)F)c12
InChIKey: AIDSJCIQTLHYSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.24, ALogP 4.15, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cccc(-c3ccc(O)cc3)c12
InChIKey: JRCLXUSRVOEJOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 4.51, HBA 4, HBD 3, PSA 86.46, QED 0.39
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(O)cc12
InChIKey: XIFOACAKNZNAPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): O=c1oc2cc(O)c(O)cc2c2c1[nH]c1ccc(O)cc12
InChIKey: QTUJPRKMJLGOIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.24, ALogP 2.54, HBA 5, HBD 4, PSA 106.69, QED 0.29
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(F)cc12
InChIKey: GIYXHNYUWKLSPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 269.23, ALogP 3.27, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(C(F)(F)F)cc12
InChIKey: NQOUYYYDCNUVQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 319.24, ALogP 4.15, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cc(O)ccc12
InChIKey: CBYOWGCLIGMATE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)[nH]c1c(=O)oc3ccc(O)cc3c12
InChIKey: JQRITCPIFGESHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 3.44, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[nH]c2c(=O)oc4ccc(O)cc4c23)cc1
InChIKey: JLKODQSRKZDLLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 4.81, HBA 4, HBD 2, PSA 75.46, QED 0.44
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cc3c(cc12)OCO3
InChIKey: GQTQLFDWUMBMEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.25, ALogP 2.86, HBA 5, HBD 2, PSA 84.69, QED 0.49
Compound (SMILES): COc1cc2ncc(C(=O)NC3CC(C)(C)N([O])C(C)(C)C3)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: UYERHRWQQVHNFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 530.02, ALogP 5.89, HBA 6, HBD 2, PSA 95.62, QED 0.41
Compound (SMILES): COc1cc2ncc(C(=O)O)c(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: OUHSPDFUQQCRMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 9021 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.78, ALogP 4.35, HBA 5, HBD 2, PSA 80.68, QED 0.71
Compound (SMILES): COc1cc2ncc(C(=O)O)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: AAVGHUCVRHUVEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 9284 nM (pChEMBL 5.03000020980835)
Descriptors: MW 376.77, ALogP 4.49, HBA 5, HBD 2, PSA 80.68, QED 0.68
Compound (SMILES): CC1(C)CC(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC(C)(C)N1[O]
InChIKey: IOVAIZPMGLENIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.96, ALogP 5.72, HBA 5, HBD 2, PSA 90.05, QED 0.51
Compound (SMILES): CC1(C)CC(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)CC(C)(C)N1[O]
InChIKey: HLTYCCLCGLFCRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.97, ALogP 5.58, HBA 5, HBD 2, PSA 90.05, QED 0.54
Compound (SMILES): COc1cc2ncc(C(=O)NC3CC(C)(C)N([O])C(C)(C)C3)c(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: BGPSYCLMKCEUGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.03, ALogP 5.75, HBA 6, HBD 2, PSA 95.62, QED 0.44
Compound (SMILES): COc1cc2ncc(C(=O)NC3CC(C)(C)N([O])C(C)(C)C3)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: BCURFDAGXNHOAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 556.48, ALogP 5.86, HBA 6, HBD 2, PSA 95.62, QED 0.4
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WQKSTZXYHFYAKY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.63, ALogP 6.64, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NKVLENIRXUJTOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 547.66, ALogP 6.65, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PKDGXLSODONGNA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 547.66, ALogP 6.65, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LMZZNBSYLVXJQQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 547.66, ALogP 6.65, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccccc4[C@@]4(C)OC(=O)NC4=O)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: MNOITKPTQNWKLG-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6633 nM (pChEMBL 5.179999828338623)
Descriptors: MW 552.47, ALogP 4.49, HBA 9, HBD 1, PSA 117.59, QED 0.34
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc([C@@]5(C)OC(=O)NC5=O)cc4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: WSDLUQFJJVIHGN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 2177 nM (pChEMBL 5.659999847412109)
Descriptors: MW 552.47, ALogP 4.49, HBA 9, HBD 1, PSA 117.59, QED 0.34
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: FOJNEKOFXMOJEI-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 552.47, ALogP 4.49, HBA 9, HBD 1, PSA 117.59, QED 0.34
Compound (SMILES): COc1ccc2c(-n3c(=O)n(-c4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: YZKDCIIAMQOXRM-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6935 nM (pChEMBL 5.159999847412109)
Descriptors: MW 538.44, ALogP 4.43, HBA 9, HBD 1, PSA 117.59, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: FEORCGDJSCLLMT-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 586.91, ALogP 5.14, HBA 9, HBD 1, PSA 117.59, QED 0.3
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1
InChIKey: TVJLRPRXHKJIFM-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): C[C@]1(c2cccc(Cn3c(=O)n(-c4noc5cc(Cl)ccc45)c4ccccc43)c2)OC(=O)NC1=O
InChIKey: GYOWFRRPKLKMDS-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 488.89, ALogP 4.12, HBA 8, HBD 1, PSA 108.36, QED 0.41
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: MHWFCZPGHYGQMR-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: VCGPMOWAJJLSHO-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 518.91, ALogP 4.13, HBA 9, HBD 1, PSA 117.59, QED 0.37
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1OC
InChIKey: LRTOGYJDCDDAJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 T210D mutant in human HeLa cells assessed as inhibition of Cdc25c phosphorylation at Thr-96 after 2 hrs by immunostaining
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.83, ALogP 4.05, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(I)cc2NC(=O)C3)cc1OC
InChIKey: SYEIAEYQBUCQFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.29, ALogP 4, HBA 6, HBD 2, PSA 85.37, QED 0.54
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3ccc(-c4cccc(CN5Cc6ccccc6C5)c4)cc3)c2s1
InChIKey: NGFREUBJOZESFK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 521.69, ALogP 5.85, HBA 5, HBD 3, PSA 68.36, QED 0.21
Compound (SMILES): C[C@@H](NCc1ccccc1-c1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
InChIKey: NUHRBFJHZFLLAI-JOCHJYFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 523.7, ALogP 6.19, HBA 5, HBD 4, PSA 77.15, QED 0.16
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3cccc(-c4cccc(CNCc5ccccc5)c4)c3)c2s1
InChIKey: UGGHXKYYWLVRAE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 509.68, ALogP 5.63, HBA 5, HBD 4, PSA 77.15, QED 0.17
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1
InChIKey: QLAUZPPGGRVYJJ-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.67, ALogP 4.54, HBA 6, HBD 4, PSA 88.59, QED 0.25