lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl
InChIKey: LZYXXAWRBSUKEJ-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.85, ALogP 2.54, HBA 9, HBD 2, PSA 124.28, QED 0.34
Compound (SMILES): Cc1cnc(NC(=O)[C@H](CN2CC(O)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)cn1
InChIKey: CWLOTRFEEPFEKP-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 515.36, ALogP 2.28, HBA 10, HBD 2, PSA 131.18, QED 0.38
Compound (SMILES): Cc1cnc(NC(=O)[C@H](CO[C@H](C)CO)Oc2ncnc3c2cnn3-c2c(Cl)cccc2C#N)cn1
InChIKey: KZZAQWDCTIJMOX-KDOFPFPSSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 508.93, ALogP 2.22, HBA 11, HBD 2, PSA 160.96, QED 0.34
Compound (SMILES): Cl.NCCCNc1ccccc1[N+](=O)[O-]
InChIKey: ZUGAQTRJRCXHQL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin) assessed as inhibition of PCAF BRD tat-AcK50 peptide interaction by ELISA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 195.22, ALogP 1.36, HBA 4, HBD 2, PSA 81.19, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
InChIKey: MNHCIWYPWRAKSD-XDIGFQIYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using peptide substrate assessed as deacetylase activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 854.11, ALogP -0.65, HBA 11, HBD 10, PSA 287.5, QED 0.03
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: ZLCLZWOSNMUIIO-VABKMULXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged SIRT2 (unknown origin) by HPLC assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 585.77, ALogP -0.33, HBA 7, HBD 7, PSA 200.62, QED 0.07
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN4CCOCC4)c(OC)cc23)cc1C.Cl
InChIKey: ARKKAKJYJHFYCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.55, ALogP 3.97, HBA 9, HBD 2, PSA 107.07, QED 0.47
Compound (SMILES): CCCOc1cc2ncnc(Nc3ccc(NC(=O)OCC)c(C)c3)c2cc1OC.Cl
InChIKey: VOODHRDZIOXCSY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.47, ALogP 5.05, HBA 7, HBD 2, PSA 94.6, QED 0.54
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(NC(=O)OCC)c(C)c3)ncnc2cc1OCCN(CC)CC.Cl
InChIKey: BHLHZHCDICUTIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 509.65, ALogP 6.15, HBA 8, HBD 2, PSA 97.84, QED 0.25
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1Cl.Cl
InChIKey: LICASXPYSLRLEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 487.99, ALogP 5.32, HBA 8, HBD 2, PSA 97.84, QED 0.37
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN4CCCCC4)c(OC)cc23)cc1Cl.Cl
InChIKey: NMOCGENUQYIHLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500, ALogP 5.47, HBA 8, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN4CCOCC4)c(OC)cc23)cc1Cl.Cl
InChIKey: PROCDEIIZSPWTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501.97, ALogP 4.31, HBA 9, HBD 2, PSA 107.07, QED 0.44
Compound (SMILES): CCCOc1cc2ncnc(Nc3ccc(NC(=O)OCC)c(Cl)c3)c2cc1OC.Cl
InChIKey: XMFFGHJGDSUECT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.89, ALogP 5.39, HBA 7, HBD 2, PSA 94.6, QED 0.49
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(NC(=O)OCC)c(Cl)c3)ncnc2cc1OCCN(CC)CC.Cl
InChIKey: MOECBBSMSUGFSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 530.07, ALogP 6.49, HBA 8, HBD 2, PSA 97.84, QED 0.23
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1.Cl
InChIKey: VLNQHUYTYIZEQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 368.39, ALogP 3.96, HBA 7, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1.Cl
InChIKey: YEPOIZRCFLPKEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.42, ALogP 4.35, HBA 7, HBD 2, PSA 94.6, QED 0.63
Compound (SMILES): CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1.Cl
InChIKey: LLYJVHLJSYZEQW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.45, ALogP 4.74, HBA 7, HBD 2, PSA 94.6, QED 0.53
Compound (SMILES): COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: NKVGIKCFMDNHNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 368.39, ALogP 3.88, HBA 7, HBD 2, PSA 94.6, QED 0.71
Compound (SMILES): COC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1C.Cl
InChIKey: IKSACVNALMFYFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 368.39, ALogP 3.88, HBA 7, HBD 2, PSA 94.6, QED 0.71
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: KHPKLSGNUPYHLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.42, ALogP 4.27, HBA 7, HBD 2, PSA 94.6, QED 0.66
Compound (SMILES): CCOC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1C.Cl
InChIKey: PXYWYSGFFHAZFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.42, ALogP 4.27, HBA 7, HBD 2, PSA 94.6, QED 0.66
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: DIFSEMSDWPBNGJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 396.45, ALogP 4.66, HBA 7, HBD 2, PSA 94.6, QED 0.6
Compound (SMILES): CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: VOQDFMRGLVMUCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 410.47, ALogP 5.05, HBA 7, HBD 2, PSA 94.6, QED 0.5
Compound (SMILES): COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: VHHIHJWGXHFIKV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.81, ALogP 4.22, HBA 7, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): COC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1Cl.Cl
InChIKey: ZEPWYXDCUNYDCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.81, ALogP 4.22, HBA 7, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: VQXGWTFLNPIGLX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.84, ALogP 4.61, HBA 7, HBD 2, PSA 94.6, QED 0.62
Compound (SMILES): CCOC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1Cl.Cl
InChIKey: TWIZRDXQNOHTMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.84, ALogP 4.61, HBA 7, HBD 2, PSA 94.6, QED 0.62
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: HWAUYKQFORRSRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 612.22, ALogP 7.65, HBA 5, HBD 4, PSA 95.15, QED 0.12
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: XBSCRLVKYZOQAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 0.418 nM (pChEMBL 9.380000114440918)
Descriptors: MW 626.25, ALogP 8.04, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: YWCRCVGXXDJBEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: BBJHCVZDXGBOFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 654.3, ALogP 8.82, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: JMIFODWCSGNQNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 668.33, ALogP 9.21, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: BXXHOABERBGUQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 696.38, ALogP 9.99, HBA 5, HBD 4, PSA 95.15, QED 0.07
Compound (SMILES): CCCCN1CCC(CNC(=S)c2cccc3[nH]cnc23)CC1
InChIKey: AEOAISJQAMBBOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5-HT4 receptor in rat striatal membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 330.5, ALogP 3.34, HBA 3, HBD 2, PSA 43.95, QED 0.8
Compound (SMILES): CCCCN1CCC(CNC(=S)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: DIOOXYJEEWCJHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5-HT4 receptor in rat striatal membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 364.95, ALogP 3.99, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccncc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: PPMUJDIBBPHXPI-QWZYCTBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 702.9, ALogP 4.38, HBA 8, HBD 5, PSA 161.99, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccsc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: XNAIGGHDLWCRFU-SQQFMCCZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 707.94, ALogP 5.05, HBA 8, HBD 5, PSA 149.1, QED 0.14
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: AIPKOJRVUNXTEF-YFVDURBRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 745.92, ALogP 4.72, HBA 9, HBD 5, PSA 167.56, QED 0.14
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(C#Cc2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: KQZQRFYZTFDNRE-YFVDURBRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 726.92, ALogP 4.12, HBA 8, HBD 5, PSA 161.99, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(C#Cc2cccnc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: ZCXJMFZAKZFEGA-YFVDURBRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 726.92, ALogP 4.12, HBA 8, HBD 5, PSA 161.99, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(C#Cc2ccncc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: AEPIACSZVNQAED-YFVDURBRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 726.92, ALogP 4.12, HBA 8, HBD 5, PSA 161.99, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: VIOAAFDAFWLLHS-QWZYCTBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 702.9, ALogP 4.38, HBA 8, HBD 5, PSA 161.99, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2nccs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: UFNAXYYLZNVNOO-SAYXQKJXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 708.93, ALogP 4.44, HBA 9, HBD 5, PSA 161.99, QED 0.14
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(=O)O
InChIKey: AQYOPPLRTQOFTR-UHFFFAOYSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive binding affinity to PAM extracted from human H889 cells using (R)-Tyr-(S)-ValGly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 258.36, ALogP 3.54, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1
InChIKey: WRYJMEQATCHBRJ-UHFFFAOYSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive binding affinity to PAM extracted from human H889 cells using (R)-Tyr-(S)-ValGly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.19, ALogP 0.86, HBA 3, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): CCCCCCCCCC(=O)OCC(=O)O
InChIKey: OEDYQXWQTVGDCG-UHFFFAOYSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive binding affinity to PAM extracted from human H889 cells using (R)-Tyr-(S)-ValGly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 230.3, ALogP 2.75, HBA 3, HBD 1, PSA 63.6, QED 0.46
Compound (SMILES): O=C(O)CSC(=O)Cc1ccccc1
InChIKey: CSTIUTMPVKSLIU-UHFFFAOYSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive binding affinity to PAM extracted from human H889 cells using (R)-Tyr-(S)-ValGly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 210.25, ALogP 1.57, HBA 3, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)SCC(=O)O
InChIKey: GESUTOCKIVUQJR-NSHDSACASA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive binding affinity to PAM extracted from human H889 cells using (R)-Tyr-(S)-ValGly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.33, ALogP 1.08, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): CCCCCCCCCC(=O)NCC(=O)O
InChIKey: WRRYZYASRAUROW-UHFFFAOYSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive binding affinity to PAM extracted from human DMS53 cells using (R)-Tyr-(S)-ValGly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 229.32, ALogP 2.33, HBA 2, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: VVPNDDQSXWJROI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by fluorescence polarization method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.45, ALogP 2.61, HBA 6, HBD 0, PSA 72.39, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: MSJKICZOTUCRMI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by fluorescence polarization method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.45, ALogP 2.31, HBA 7, HBD 0, PSA 81.62, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1N1CCOCC1
InChIKey: OHSSJAOWYLQWKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by fluorescence polarization method
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 434.32, ALogP 3.06, HBA 6, HBD 0, PSA 72.39, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1nc2ccccc2nc1N1CCOCC1
InChIKey: CKDDQILZWABWRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by fluorescence polarization method
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.41, ALogP 2.44, HBA 6, HBD 0, PSA 72.39, QED 0.66
Compound (SMILES): c1ccc(Sc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: DHQCVUCBNHONGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by fluorescence polarization method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.42, ALogP 3.62, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCCCC1
InChIKey: WNQLPXMFHIVBII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by fluorescence polarization method
Measurement: IC50 = 21630 nM (pChEMBL 4.670000076293945)
Descriptors: MW 353.45, ALogP 3.45, HBA 5, HBD 0, PSA 63.16, QED 0.72
Compound (SMILES): NC(=O)c1cccc(-c2c(-c3ccccc3)oc(=O)c3c2nn2c(-c4ccccc4)ccnc32)c1
InChIKey: UOFLHEQJZGXBMJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of His-tagged recombinant human PDE4B1 expressed in baculovirus infected sf9 cells using cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 458.48, ALogP 4.94, HBA 6, HBD 1, PSA 103.49, QED 0.4
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1
InChIKey: HMPMHACJMYGXPE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cell membrane
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 346.47, ALogP 2.47, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): Cc1ccc(NCCCN)c([N+](=O)[O-])c1.Cl
InChIKey: MIIBYEUDNUFALI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin) assessed as inhibition of PCAF BRD tat-AcK50 peptide interaction by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 209.25, ALogP 1.66, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): CCc1ccc(NCCCN)c([N+](=O)[O-])c1.Cl
InChIKey: FVYUZMBCQRTJHD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin) assessed as inhibition of PCAF BRD tat-AcK50 peptide interaction by ELISA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 223.28, ALogP 1.92, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): Cc1cccc(NCCCN)c1[N+](=O)[O-].Cl
InChIKey: QHLXPVUWZAKRQI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin) assessed as inhibition of PCAF BRD tat-AcK50 peptide interaction by ELISA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 209.25, ALogP 1.66, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCCN)c1.Cl
InChIKey: BUVAARGTUUJRMV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin) assessed as inhibition of PCAF BRD tat-AcK50 peptide interaction by ELISA
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 209.25, ALogP 1.66, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): Cl.N#Cc1ccc(NCCCN)c([N+](=O)[O-])c1
InChIKey: CDPOQPDISMADJJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin) assessed as inhibition of PCAF BRD tat-AcK50 peptide interaction by ELISA
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 220.23, ALogP 1.23, HBA 5, HBD 2, PSA 104.98, QED 0.44
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NCCCN.Cl
InChIKey: WLRHNDQTMTXTQL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin) assessed as inhibition of PCAF BRD tat-AcK50 peptide interaction by ELISA
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 209.25, ALogP 1.66, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3ccc(F)cc3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: XNCBIIULCUUSQD-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 335.29, ALogP -0.27, HBA 7, HBD 4, PSA 128.7, QED 0.61
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3cccc([N+](=O)[O-])c3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: VCACPDOUGRGMGJ-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 362.3, ALogP -0.5, HBA 9, HBD 4, PSA 171.84, QED 0.41
Compound (SMILES): O=C(O)c1cccc(-n2cc(C3=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]3O)nn2)c1
InChIKey: CVIDBOLEBIAPKP-IOASZLSFSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 361.31, ALogP -0.71, HBA 8, HBD 5, PSA 166, QED 0.47
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3ccccc3O)nn2)[C@@H](O)[C@H](O)C1
InChIKey: CSQYQQQDOOBJDG-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 333.3, ALogP -0.7, HBA 8, HBD 5, PSA 148.93, QED 0.49
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3cccnc3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: KHTMEUNZXUIIKO-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 318.29, ALogP -1.01, HBA 8, HBD 4, PSA 141.59, QED 0.56
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(Cc3ccco3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: NYWTZVOKGDKDQA-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.29, ALogP -0.76, HBA 8, HBD 4, PSA 141.84, QED 0.58
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(Cc3cccs3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: SELLXOCFSLUGHF-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 337.36, ALogP -0.29, HBA 8, HBD 4, PSA 128.7, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: ROFMCPHQNWGXGE-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 436.51, ALogP 3.22, HBA 6, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: ROFMCPHQNWGXGE-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.51, ALogP 3.22, HBA 6, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)CO2
InChIKey: KJLWLVXGLALEPO-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 462.55, ALogP 3.75, HBA 6, HBD 2, PSA 88.71, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)CO2
InChIKey: KJLWLVXGLALEPO-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.55, ALogP 3.75, HBA 6, HBD 2, PSA 88.71, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-GHTZIAJQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-WIYYLYMNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-RXVVDRJESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-NQIIRXRSSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCCO)CO2
InChIKey: YHIPVWFQESXDIE-KRWDZBQOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 423.47, ALogP 3.04, HBA 6, HBD 3, PSA 105.7, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCCO)CO2
InChIKey: YHIPVWFQESXDIE-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.47, ALogP 3.04, HBA 6, HBD 3, PSA 105.7, QED 0.48
Compound (SMILES): Cc1cc2c([nH]c(=O)n2Cc2ccccc2)c(N)n1
InChIKey: BUNSEQDKXBOWDA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 254.29, ALogP 1.66, HBA 4, HBD 2, PSA 76.7, QED 0.73
Compound (SMILES): Cc1nc(N)c2c(n1)N(Cc1ccccc1)C(=O)C2
InChIKey: YKFHXIPRYYTZDI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 254.29, ALogP 1.46, HBA 4, HBD 1, PSA 72.11, QED 0.88
Compound (SMILES): Cc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2c1C
InChIKey: BIIHFNREWMOMIC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 268.32, ALogP 1.97, HBA 4, HBD 2, PSA 76.7, QED 0.75
Compound (SMILES): Cc1cc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: RQGJJHXBRSQPSG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 254.29, ALogP 1.66, HBA 4, HBD 2, PSA 76.7, QED 0.73
Compound (SMILES): O=c1[nH]n2c(O)nc(C3CC3)cc2c1Cc1ccccc1
InChIKey: PKCXBLPDQHLAIV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 281.32, ALogP 2.2, HBA 4, HBD 2, PSA 70.39, QED 0.77
Compound (SMILES): Cc1nc(N)c2sc(=O)n(Cc3ccccc3)c2n1
InChIKey: XADWPKMPDYSQLS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 272.33, ALogP 1.79, HBA 6, HBD 1, PSA 73.8, QED 0.77
Compound (SMILES): Nc1cc(C2CC2)nc2c(Cc3ccccc3)c(=O)[nH]n12
InChIKey: OSSZIFPQWQHEMP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 280.33, ALogP 2.07, HBA 4, HBD 2, PSA 76.18, QED 0.77
Compound (SMILES): Cc1nc(N)c2c(n1)N(Cc1ccccc1)C(=O)NC2
InChIKey: NJMMYOARKPEEQA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 269.31, ALogP 1.6, HBA 4, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): COCCNc1nc(N)c2c(O)nn(Cc3ccccc3)c2n1
InChIKey: VABVYAFSWZLNQP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 314.35, ALogP 1.22, HBA 8, HBD 3, PSA 111.11, QED 0.59
Compound (SMILES): CC(C)c1cc2c([nH]c(=O)n2Cc2ccccc2)c(N)n1
InChIKey: GOESKTMMYIBOFZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 282.35, ALogP 2.48, HBA 4, HBD 2, PSA 76.7, QED 0.77
Compound (SMILES): CCCc1cc2c([nH]c(=O)n2Cc2ccccc2)c(N)n1
InChIKey: GCCGOVMEHZVQQV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 282.35, ALogP 2.31, HBA 4, HBD 2, PSA 76.7, QED 0.77
Compound (SMILES): COCCCc1cc2c([nH]c(=O)n2Cc2ccccc2)c(N)n1
InChIKey: LXXIWQGJKDPNKC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 312.37, ALogP 1.93, HBA 5, HBD 2, PSA 85.93, QED 0.68
Compound (SMILES): Nc1nccc2c1[nH]c(=O)n2Cc1ccccc1
InChIKey: QSBARZKOAZBOME-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 240.27, ALogP 1.36, HBA 4, HBD 2, PSA 76.7, QED 0.71
Compound (SMILES): O=c1[nH]c2cnc(C(F)(F)F)cc2n1Cc1ccccc1
InChIKey: DJRBTSAHOJBLCC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 293.25, ALogP 2.79, HBA 3, HBD 1, PSA 50.68, QED 0.79
Compound (SMILES): CCCn1ccc2c(NCCc3ccccc3)cccc2c1=O
InChIKey: ZOUPDMXBDCAHSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.41, ALogP 4.07, HBA 3, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CCCn1ccc2c(NCCc3ccccc3OC)cccc2c1=O
InChIKey: PTBISEGVNSLNQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 336.44, ALogP 4.07, HBA 4, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): CCCn1ccc2c(NCCc3cccc(OC)c3)cccc2c1=O
InChIKey: MRSVRCGKKOIUTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.44, ALogP 4.07, HBA 4, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): CCCn1ccc2c(NCCc3ccc(OC)cc3)cccc2c1=O
InChIKey: OPUWYJQKOKACKJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.44, ALogP 4.07, HBA 4, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): CCCn1ccc2c(NCCc3ccc(C)cc3)cccc2c1=O
InChIKey: DSDXKYYKXTXTOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.44, ALogP 4.37, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CCCn1ccc2c(N(C)CCc3ccc(OC)cc3)cccc2c1=O
InChIKey: LHSPQPRENUPWKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.46, ALogP 4.1, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): CCCn1ccc2c(OCCc3ccc(OC)cc3)cccc2c1=O
InChIKey: RSWCTZNXSACFAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.42, ALogP 4.04, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): CCCn1ccc2c(NCCCc3ccccc3)cccc2c1=O
InChIKey: INMJEQMITVMGFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.44, ALogP 4.46, HBA 3, HBD 1, PSA 34.03, QED 0.65