lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCCS(=O)(=O)C4)c3)n[nH]c2C1
InChIKey: VQAXOIUGIWGEFE-WBPHRXDCSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481.62, ALogP 3.79, HBA 6, HBD 2, PSA 109.74, QED 0.58
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCCCS4(=O)=O)c3)n[nH]c2C1
InChIKey: LLHYIISPPGQGTN-JFGZAKSSSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.62, ALogP 3.93, HBA 6, HBD 2, PSA 109.74, QED 0.57
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCS(=O)(=O)CC4)c3)n[nH]c2C1
InChIKey: YXHJHTILTPQTEF-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481.62, ALogP 3.79, HBA 6, HBD 2, PSA 109.74, QED 0.58
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CC[S+]([O-])CC4)c3)n[nH]c2C1
InChIKey: TVHDLBOMEGOWNE-SINBQTRASA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.62, ALogP 4.12, HBA 5, HBD 2, PSA 98.66, QED 0.55
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
InChIKey: SFNLOYSFTSUDRG-IBGZPJMESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 441.56, ALogP 3.01, HBA 6, HBD 2, PSA 109.74, QED 0.61
Compound (SMILES): CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F
InChIKey: KWTDVQYZRZTJDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 383.4, ALogP 3.28, HBA 4, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CCS(=O)(=O)CC5)c4)c3C[C@@H]1C2
InChIKey: SDZFNFGEAWBFTM-DVKBMCPXSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.61, ALogP 3.4, HBA 6, HBD 2, PSA 109.74, QED 0.58
Compound (SMILES): C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)[C@H]5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F
InChIKey: JNRFIKALOWSUBG-DAVFGYKESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 515.59, ALogP 3.79, HBA 6, HBD 2, PSA 109.74, QED 0.54
Compound (SMILES): O=C(O)c1c(CCOc2cccc3ccccc23)c2cccc3c2n1CCS3
InChIKey: IZEGKBIRXDMEQS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.48, ALogP 5.22, HBA 4, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): O=C(O)c1c(CCOc2cccc3ccccc23)c2cccc3c2n1CCC3
InChIKey: YELYDBRWUVIBSV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.44, ALogP 5.06, HBA 3, HBD 1, PSA 51.46, QED 0.53
Compound (SMILES): O=C(O)c1c(CCOc2cccc3ccccc23)c2cccc3c2n1CCO3
InChIKey: GYXCCVUCWNJZJK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 4.51, HBA 4, HBD 1, PSA 60.69, QED 0.56
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCS3
InChIKey: NKNPHHGNUNPDRP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.5, ALogP 5.61, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
InChIKey: XOMAOOTVWOCYAD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.46, ALogP 5.45, HBA 3, HBD 1, PSA 51.46, QED 0.45
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCO3
InChIKey: LWIJJFXBSZFQMN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.44, ALogP 4.9, HBA 4, HBD 1, PSA 60.69, QED 0.48
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCS3(=O)=O
InChIKey: WOYADNGUIJORMA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.5, ALogP 4.29, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3
InChIKey: WLXWGKQBHKCGOD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 417.53, ALogP 6, HBA 4, HBD 1, PSA 51.46, QED 0.39
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S+]3[O-]
InChIKey: RWBITVLVWMQUOJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.53, ALogP 5.02, HBA 4, HBD 1, PSA 74.52, QED 0.34
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3(=O)=O
InChIKey: BTBUZFMVFUFDSU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.53, ALogP 4.68, HBA 5, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3c2CCCC3)c2cccc3c2n1CCS3
InChIKey: WOGLKUSZJCJORI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.54, ALogP 5.34, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): O=C(O)c1c(CCCOc2ccc(Cl)c3ccccc23)c2cccc3c2n1CCS3
InChIKey: SPYVTODDKXWTQY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.95, ALogP 6.26, HBA 4, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): O=C(O)c1c(CCCOc2ccc3c(c2)CCCC3)c2cccc3c2n1CCS3
InChIKey: HASLVVNHEHIJPI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.54, ALogP 5.34, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCC3)ccc1Cl
InChIKey: XWIOEODLFVLVCY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.92, ALogP 5.42, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCC3)cc(C)c1Cl
InChIKey: NZEFYOHVASXLPS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.94, ALogP 5.73, HBA 4, HBD 1, PSA 51.46, QED 0.52
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)CCC3)cc(C)c1Cl
InChIKey: ADSBNQANHZZEKS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 397.9, ALogP 5.57, HBA 3, HBD 1, PSA 51.46, QED 0.55
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCCC3)cc(C)c1Cl
InChIKey: VTXXZVJSZRWWRU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.97, ALogP 6.12, HBA 4, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(c(Cl)ccc24)CCC3)cc(C)c1Cl
InChIKey: POKYVKHUQBRKCF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 432.35, ALogP 6.22, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(c(Cl)ccc24)OCC3)cc(C)c1Cl
InChIKey: IDBFWRWCAUOMEX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.32, ALogP 5.67, HBA 4, HBD 1, PSA 60.69, QED 0.51
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)c1
InChIKey: VTVFTFXYVIRFSS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: QONKIYDRXVUBPV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): COc1ccccc1-n1nnc(-c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: WSVVREJKHFUOCD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells pre-incubated for 30 mins followed by calcein AM addition and further incubated for 60 mins by calcein AM assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.4, ALogP 4.61, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CCOc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: XOHZXXIUIWVFAI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells pre-incubated for 30 mins followed by calcein AM addition and further incubated for 60 mins by calcein AM assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 445.48, ALogP 4, HBA 8, HBD 1, PSA 100.39, QED 0.44
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: WQDOCDOPVJZUQZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells pre-incubated for 30 mins followed by calcein AM addition and further incubated for 60 mins by calcein AM assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 431.45, ALogP 3.61, HBA 8, HBD 1, PSA 100.39, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3OC)n2)cc1
InChIKey: QTYHIDADAYBDHC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells pre-incubated for 30 mins followed by calcein AM addition and further incubated for 60 mins by calcein AM assay
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): C[N+](C)(C)c1ccc2c(c1)C=CS(=O)(=O)O2.[I-]
InChIKey: YJDZXBJBFOKFLP-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.3, ALogP 1.58, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: LRRPQMRKRLKGRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.25, ALogP 1.34, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: VKDQGGBNYWRJLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.33, ALogP 2.36, HBA 4, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1
InChIKey: ZMFIHECYAFMGFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.32, ALogP 2.63, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: GMKXKWVLFJXVNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 2.94, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1Br
InChIKey: VXEJEAGIINPLHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.22, ALogP 3.39, HBA 4, HBD 1, PSA 72.47, QED 0.81
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1I
InChIKey: OLQGNUICXQMICD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.22, ALogP 3.24, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: GFOLZNDUNZBHIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 2.56, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccs1
InChIKey: OXEGLSJFNFBSPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.69, HBA 5, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccco1
InChIKey: JDEJEKZOHJQDAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.28, ALogP 2.22, HBA 5, HBD 1, PSA 85.61, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccnc1
InChIKey: GTHIJCJLWWAGRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.31, ALogP 2.03, HBA 5, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccncc1
InChIKey: FODQFPLTJUCKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.31, ALogP 2.03, HBA 5, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: OQTUEYAGKZGCTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.23, ALogP 1.39, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): N#Cc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: DRNUHNOZFFNRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhdydrase-1 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.21, ALogP 1.25, HBA 4, HBD 0, PSA 67.16, QED 0.6
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCNC(C)=O)cc(C)nc23)cc1OC
InChIKey: FZPVOGSJCDLHJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.58, HBA 7, HBD 2, PSA 89.78, QED 0.61
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCNC(=O)C(C)C)cc(C)nc23)cc1OC
InChIKey: DNJZVYYJYOBRHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 3.21, HBA 7, HBD 2, PSA 89.78, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCNS(C)(=O)=O)cc(C)nc23)cc1OC
InChIKey: KBKJZURSVLNLLH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 1.99, HBA 8, HBD 2, PSA 106.85, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCOC(C)=O)cc(C)nc23)cc1OC
InChIKey: FKUYPWIYULBYKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 3.01, HBA 8, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCN4CCOCC4)ccnn23)cc1OC
InChIKey: CFLABOGUXKYRSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.47, HBA 8, HBD 1, PSA 73.15, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1OC
InChIKey: BENVEUQOMWIBNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 403.87, ALogP 2.92, HBA 7, HBD 2, PSA 89.78, QED 0.59
Compound (SMILES): CC(=O)NCCNc1cc(Cl)nn2c(-c3ccc(F)c(C=O)c3)c(C)nc12
InChIKey: AHIAFMSFOPJWHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 389.82, ALogP 2.86, HBA 6, HBD 2, PSA 88.39, QED 0.5
Compound (SMILES): CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)NC(C)C)c3)c(C)nc12
InChIKey: GRXNKBNXVBDVRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 464.98, ALogP 2.59, HBA 7, HBD 3, PSA 117.49, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)ccnn23)cc1OC
InChIKey: QEQHXLUUDIQJPT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 2.27, HBA 7, HBD 2, PSA 89.78, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N)cc(Cl)nn23)cc1OC
InChIKey: QKMGMIGTYUUELE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 318.76, ALogP 2.96, HBA 6, HBD 1, PSA 74.67, QED 0.8
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: NWCGMVZMWBRLEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 440.48, ALogP 4.85, HBA 4, HBD 3, PSA 97.11, QED 0.4
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: AAOIMAQOGVHHKE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.51, ALogP 4.64, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: AQCRFIIWEURQID-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 512.54, ALogP 4.57, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: MXWDBTLNBKIMEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.51, ALogP 4.64, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: DLWQQUOEEMNFFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 512.54, ALogP 4.57, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): COC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: OZKJLTGMZXEHHT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516.5, ALogP 4.78, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): CC[C@H](C)OC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: DIAWPSYORZPEDR-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 558.59, ALogP 5.95, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: ROAVOZWBNOHHKE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.51, ALogP 4.64, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): COC(=O)c1ccc(F)c(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: XLSNSIYBEBQSAP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 516.5, ALogP 4.78, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): COCCOC(=O)c1ccc(F)c(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: WCHCYBGLVMXBGU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 560.56, ALogP 4.79, HBA 7, HBD 3, PSA 132.64, QED 0.19
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1F
InChIKey: JYEUHWFQIDPBIO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 516.5, ALogP 4.78, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)OC3CCCC3)c2F)c1
InChIKey: PGVAXNVMJXYCHT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 570.6, ALogP 6.09, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): CC(C)OC(=O)Cc1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: ZNUCWEWRKWERKX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 540.6, ALogP 5.35, HBA 6, HBD 3, PSA 123.41, QED 0.25
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: SBRNHWWXPRISTF-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 675.79, ALogP 5.77, HBA 8, HBD 6, PSA 156.02, QED 0.1
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1Cl
InChIKey: LOCRWCHVWSBTGW-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 710.23, ALogP 6.42, HBA 8, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: VOJOFEOZEAFAIH-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 705.81, ALogP 5.77, HBA 9, HBD 6, PSA 165.25, QED 0.09
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c(Cl)c1
InChIKey: NUZGHPRAJRDAHI-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 710.23, ALogP 6.42, HBA 8, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: AYCMGWISFMUMQW-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 705.81, ALogP 5.77, HBA 9, HBD 6, PSA 165.25, QED 0.09
Compound (SMILES): COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1Cl
InChIKey: IHTRAWRWVJOGMS-UMSFTDKQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 740.26, ALogP 6.43, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: GDJRFZAXEHZNNO-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 689.81, ALogP 6.07, HBA 8, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): Cc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: JCBCQBKLQMPNJD-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 689.81, ALogP 6.07, HBA 8, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1C
InChIKey: AXDVKUKWTWDJJY-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 719.84, ALogP 6.08, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: YRUGHJXUKGKYOZ-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 719.84, ALogP 6.08, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)NCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FUIVIZCFQUCDAW-XIFFEERXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 655.8, ALogP 4.91, HBA 8, HBD 6, PSA 156.02, QED 0.1
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)N[C@H]1CC[C@H](CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: REUZFCAPUWZSMB-MCILPLIISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 681.83, ALogP 5.3, HBA 8, HBD 6, PSA 156.02, QED 0.12
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNC(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1
InChIKey: MOHLSWKFSCMURH-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 675.79, ALogP 5.17, HBA 8, HBD 6, PSA 156.02, QED 0.11
Compound (SMILES): COc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: KCGNECXNOLZZEK-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 705.81, ALogP 5.18, HBA 9, HBD 6, PSA 165.25, QED 0.1
Compound (SMILES): Cc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: WTMCCDLGHBYXDM-QNGWXLTQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 703.84, ALogP 5.78, HBA 8, HBD 6, PSA 156.02, QED 0.1
Compound (SMILES): CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: AAWDKUPZMHITDM-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 689.81, ALogP 5.51, HBA 8, HBD 5, PSA 147.23, QED 0.12
Compound (SMILES): COc1cc(N(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: HRBOQLGXZJCUQY-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 754.28, ALogP 6.45, HBA 9, HBD 5, PSA 156.46, QED 0.09
Compound (SMILES): COc1cc(N(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: GJTYLBHZSBMEKJ-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 719.84, ALogP 5.8, HBA 9, HBD 5, PSA 156.46, QED 0.1
Compound (SMILES): Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1N(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: VIJLXHRRASBMEY-QNGWXLTQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 703.84, ALogP 6.1, HBA 8, HBD 5, PSA 147.23, QED 0.1
Compound (SMILES): O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: DUQNZGIGZOEZHH-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 689.81, ALogP 5.81, HBA 8, HBD 6, PSA 156.02, QED 0.08
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1NC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: IDXPBXOVSGLIJZ-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 719.84, ALogP 5.82, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): COc1ccc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: SDXOZIUOFTUROS-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 719.84, ALogP 5.82, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): CC[C@H](C)OC(=O)Cc1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: FJWKJYYIELZZNE-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 554.62, ALogP 5.74, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): CC[C@@H](C)OC(=O)Cc1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: FJWKJYYIELZZNE-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 554.62, ALogP 5.74, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)OC3CCOCC3)cc2)c1
InChIKey: BHTRISXBMWEIOP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 582.63, ALogP 5.12, HBA 7, HBD 3, PSA 132.64, QED 0.23
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)OC3CCC3)cc2)c1
InChIKey: JAODGKYXRMAVAA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 552.61, ALogP 5.49, HBA 6, HBD 3, PSA 123.41, QED 0.24
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)OC3CCCC3)cc2)c1
InChIKey: BSHOGYLAGNKCLK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 566.63, ALogP 5.88, HBA 6, HBD 3, PSA 123.41, QED 0.22
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)OC3CCCOC3)cc2)c1
InChIKey: TYQKKLYDAKRHED-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 582.63, ALogP 5.12, HBA 7, HBD 3, PSA 132.64, QED 0.23
Compound (SMILES): CN1CCC(OC(=O)Cc2ccc(NC(=O)c3cccc(-c4cc(C(=O)Nc5ccncc5F)ccc4CN)c3)cc2)CC1
InChIKey: MTHCVKWAIVCBAE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 595.67, ALogP 5.03, HBA 7, HBD 3, PSA 126.65, QED 0.23
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: RKJJZXDWJFJEEZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.51, ALogP 4.64, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): C#CCCCn1c(Sc2ccc(Br)cc2Cl)nc2c(N)ncnc21
InChIKey: BUNBFTUEHRHGMR-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 422.74, ALogP 4.39, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)cc(Br)c2)nc2c(N)ncnc21
InChIKey: MMEOHBGFEXQZDO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.74, ALogP 4.39, HBA 6, HBD 1, PSA 69.62, QED 0.49