lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: WURCQFRYGOBDOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 622.65, ALogP 6.44, HBA 6, HBD 2, PSA 95.91, QED 0.22
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIKey: OQNZFXCQVQSQDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 629.76, ALogP 7.55, HBA 6, HBD 1, PSA 80.12, QED 0.2
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIKey: CIFNTXGIRNWEEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 568.68, ALogP 5.73, HBA 6, HBD 2, PSA 95.91, QED 0.26
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIKey: LHQLXWLOIGQADE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 582.71, ALogP 5.74, HBA 7, HBD 1, PSA 85.05, QED 0.26
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIKey: MZOSYRNVTPEWRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 618.74, ALogP 6.88, HBA 6, HBD 2, PSA 95.91, QED 0.21
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccccc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIKey: MATRGKSONAFFOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.62, ALogP 5.34, HBA 5, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIKey: DGZPYPBUJVSRMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 594.72, ALogP 5.98, HBA 7, HBD 2, PSA 106.14, QED 0.24
Compound (SMILES): O=C1/C(=C/c2ccccc2)CN2CC13[C@@H](c1ccccc1)C1CCCN1C31C(=O)c3ccccc3C21O
InChIKey: MKQNGYBDFVKSGM-DWPXLRMOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 488.59, ALogP 4, HBA 5, HBD 1, PSA 60.85, QED 0.55
Compound (SMILES): Cc1ccccc1/C=C1\CN2CC3(C1=O)[C@@H](c1ccccc1C)C1CCCN1C31C(=O)c3ccccc3C21O
InChIKey: QUOJWHFTNZKRQO-MQFLXKESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.64, ALogP 4.61, HBA 5, HBD 1, PSA 60.85, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)CN2CC13[C@@H](c1ccccc1Cl)C1CCCN1C31C(=O)c3ccccc3C21O
InChIKey: LAHFZEAFTSROLY-ZUAIMPEGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 557.48, ALogP 5.3, HBA 5, HBD 1, PSA 60.85, QED 0.43
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)CN2CC13[C@@H](c1ccc(Cl)cc1Cl)C1CCCN1C31C(=O)c3ccccc3C21O
InChIKey: WCYKPGNFWKUWHB-PFFSHZLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 626.37, ALogP 6.61, HBA 5, HBD 1, PSA 60.85, QED 0.32
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN2CC13[C@@H](c1cccc([N+](=O)[O-])c1)C1CCCN1C31C(=O)c3ccccc3C21O
InChIKey: CYWABCYOSRXCBO-ZZHPVDRFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 578.58, ALogP 3.81, HBA 9, HBD 1, PSA 147.13, QED 0.28
Compound (SMILES): Cc1ccc(/C=C2\CN3CC4(C2=O)[C@@H](c2ccc(C)cc2)C2CCCN2C42C(=O)c4ccccc4C32O)cc1
InChIKey: WHNBTKPMXWKITC-ZICRBUTDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 516.64, ALogP 4.61, HBA 5, HBD 1, PSA 60.85, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)CN2CC13[C@@H](c1ccc(Cl)cc1)C1CCCN1C31C(=O)c3ccccc3C21O
InChIKey: SLZKVAZVKRVJOQ-XAFRWVHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 557.48, ALogP 5.3, HBA 5, HBD 1, PSA 60.85, QED 0.43
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)CN2CC13[C@@H](c1ccc(Br)cc1)C1CCCN1C31C(=O)c3ccccc3C21O
InChIKey: FPCFJUBZABHEDB-XAFRWVHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 646.38, ALogP 5.52, HBA 5, HBD 1, PSA 60.85, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CN2CC13[C@@H](c1ccc(F)cc1)C1CCCN1C31C(=O)c3ccccc3C21O
InChIKey: JEWRRMZHLFFFFQ-XAFRWVHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 524.57, ALogP 4.28, HBA 5, HBD 1, PSA 60.85, QED 0.51
Compound (SMILES): O=C1/C(=C/c2cccc3ccccc23)CN2CC13[C@@H](c1cccc4ccccc14)C1CCCN1C31C(=O)c3ccccc3C21O
InChIKey: MWBGOWFRPRXURP-OBYZNDTGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 588.71, ALogP 6.3, HBA 5, HBD 1, PSA 60.85, QED 0.25
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccccc2)C2CC2)cc(OCCOC)c1
InChIKey: IREGTWXWZYXFIC-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.65, ALogP 4.18, HBA 5, HBD 1, PSA 60.03, QED 0.44
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccnc2)C2CC2)cc(OCCOC)c1
InChIKey: MNXUKHSUKAGVLU-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 481.64, ALogP 3.57, HBA 6, HBD 1, PSA 72.92, QED 0.44
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1
InChIKey: IRWKEOYYPLGNSR-SXOMAYOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 511.66, ALogP 2.87, HBA 7, HBD 1, PSA 82.03, QED 0.42
Compound (SMILES): CCn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCCOC)cc(OCCOC)c2)C2CC2)cc1=O
InChIKey: AXBFXWNMQYOMAF-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.69, ALogP 3.36, HBA 7, HBD 1, PSA 82.03, QED 0.38
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c(C)c2C)C2CC2)cc(OCCOC)c1
InChIKey: QSXJAPNLGQJDOZ-PXJZQJOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.72, ALogP 3.49, HBA 7, HBD 1, PSA 82.03, QED 0.39
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: GQLRKTKPJZISGL-OFSOJUDTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 561.72, ALogP 4.03, HBA 7, HBD 1, PSA 82.03, QED 0.32
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3cc(Cl)ccc23)C2CC2)cc(OCCOC)c1
InChIKey: SJXHOSOXNVFLKW-OFSOJUDTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 596.17, ALogP 4.68, HBA 7, HBD 1, PSA 82.03, QED 0.29
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)cc1=O
InChIKey: MKZFUCULUUTWOC-MSOLQXFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.37, ALogP 3.58, HBA 4, HBD 1, PSA 54.34, QED 0.78
Compound (SMILES): COCCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: AMGBGCLXZDYDOH-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 506.47, ALogP 4.16, HBA 5, HBD 1, PSA 63.57, QED 0.52
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: YJNORDWQAVLCQD-PKTZIBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.03, ALogP 3.5, HBA 5, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): COCCCc1cc(Cl)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: KCBMYLVNMPXDOY-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.03, ALogP 3.5, HBA 5, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): COCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: VWRLHSUMSWLCDO-RTWAWAEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 492.45, ALogP 3.77, HBA 5, HBD 1, PSA 63.57, QED 0.61
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCCC#N)cc(Cl)c2Cl)C2CC2)cc1=O
InChIKey: SZTQWKJSSWHXLL-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 501.46, ALogP 4.42, HBA 5, HBD 1, PSA 78.13, QED 0.54
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCC#N)cc(Cl)c2Cl)C2CC2)cc1=O
InChIKey: SBUZQQVTBNOWMS-RTWAWAEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 487.43, ALogP 4.03, HBA 5, HBD 1, PSA 78.13, QED 0.64
Compound (SMILES): CC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: BMQOLTKSGXBCPY-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 519.47, ALogP 3.26, HBA 5, HBD 2, PSA 83.44, QED 0.56
Compound (SMILES): COC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: XYPPWOVMUJRBQJ-RTWAWAEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 535.47, ALogP 3.47, HBA 6, HBD 2, PSA 92.67, QED 0.54
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: PMUFMVJUFVVSOY-DQVMVTMQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTB1B catalytic domain using pNPP substrate
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 732.83, ALogP 4.9, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: QBOUWKLUZOCWBP-XOLAQOMNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTB1B catalytic domain using pNPP substrate
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 746.86, ALogP 5.29, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: PMUFMVJUFVVSOY-LESOUPQBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTB1B catalytic domain using pNPP substrate
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 732.83, ALogP 4.9, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: QBOUWKLUZOCWBP-TYZFRYNRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTB1B catalytic domain using pNPP substrate
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 746.86, ALogP 5.29, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PMUFMVJUFVVSOY-OFVGVGCXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTB1B catalytic domain using pNPP substrate
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 732.83, ALogP 4.9, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: QBOUWKLUZOCWBP-UHNHUSECSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTB1B catalytic domain using pNPP substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 746.86, ALogP 5.29, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)C(=O)O
InChIKey: XHOYZEPHJFVHSU-SHNSUYAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTB1B catalytic domain using pNPP substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 808.93, ALogP 6.64, HBA 12, HBD 2, PSA 161.72, QED 0.09
Compound (SMILES): C[C@H](OCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: MTXHUYPJFBWRHR-QERNEEIHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTB1B catalytic domain using pNPP substrate
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 822.96, ALogP 7.03, HBA 12, HBD 2, PSA 161.72, QED 0.08
Compound (SMILES): CN(CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-])C1CCCCC1
InChIKey: TXKVTAKWTSZFNW-UHFFFAOYSA-N
Target: L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJM9
Assay: Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 564.15, ALogP 6.05, HBA 4, HBD 1, PSA 75.71, QED 0.27
Compound (SMILES): COc1ccc([C@@H]2C[C@H]2N)cc1.Cl
InChIKey: MTAUQORJZLQJGH-BAUSSPIASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged full length LSD1 expressed in Escherichia coli BL21 (DE3) assessed as inactivation constant preincubated for 20 mins with substrate measured after 30 mins by AmplexRed based fluorescence quenching assay
Measurement: Ki = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 163.22, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIKey: ZQPBZLHQLCAFOQ-OULXEKPRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged full length LSD1 expressed in Escherichia coli BL21 (DE3) assessed as inactivation constant preincubated for 20 mins with substrate measured after 30 mins by AmplexRed based fluorescence quenching assay
Measurement: Ki = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 151.18, ALogP 1.64, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIKey: XQXNVLZRIWWINX-OULXEKPRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged full length LSD1 expressed in Escherichia coli BL21 (DE3) assessed as inactivation constant preincubated for 20 mins with substrate measured after 30 mins by AmplexRed based fluorescence quenching assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1cccc(Br)c1
InChIKey: PDPFGIOAIWJVJE-OULXEKPRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged full length LSD1 expressed in Escherichia coli BL21 (DE3) assessed as inactivation constant preincubated for 20 mins with substrate measured after 30 mins by AmplexRed based fluorescence quenching assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccccc1Br
InChIKey: DREMIJGUQWOEDV-DKXTVVGFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged full length LSD1 expressed in Escherichia coli BL21 (DE3) assessed as inactivation constant preincubated for 20 mins with substrate measured after 30 mins by AmplexRed based fluorescence quenching assay
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): NC1CC1c1cccc2ccccc12
InChIKey: QSBCZQISIPLNNT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 183.25, ALogP 2.65, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): O=C(CNC1CC1c1ccccc1)NC1CC1
InChIKey: UAKUONIDEXEZSJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 230.31, ALogP 1.41, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): NC1CC1c1cccc(OCCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1
InChIKey: BVNMLBBFZSMIPV-WNMGUVTHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.57, ALogP 3.78, HBA 4, HBD 3, PSA 93.45, QED 0.38
Compound (SMILES): NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
InChIKey: FEABGXGNJUOXAX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: INASJSARAJHICW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(-c2ccccc2)cc1
InChIKey: SJZYFNSAAMLGTN-LDXVYITESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged full length LSD1 expressed in Escherichia coli BL21 (DE3) assessed as inactivation constant preincubated for 20 mins with substrate measured after 30 mins by AmplexRed based fluorescence quenching assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 209.29, ALogP 3.17, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1cccc(-c2ccccc2)c1
InChIKey: OUXPWENZZJMYFX-LDXVYITESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged full length LSD1 expressed in Escherichia coli BL21 (DE3) assessed as inactivation constant preincubated for 20 mins with substrate measured after 30 mins by AmplexRed based fluorescence quenching assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.29, ALogP 3.17, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccccc1-c1ccccc1
InChIKey: JODZZUZEDXARNL-LDXVYITESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged full length LSD1 expressed in Escherichia coli BL21 (DE3) assessed as inactivation constant preincubated for 20 mins with substrate measured after 30 mins by AmplexRed based fluorescence quenching assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.29, ALogP 3.17, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): COc1cc(O)cc(CCc2ccc3c(c2)OCO3)c1
InChIKey: WXLWYVQONUUBMT-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 31290 nM (pChEMBL 4.5)
Descriptors: MW 272.3, ALogP 2.91, HBA 4, HBD 1, PSA 47.92, QED 0.93
Compound (SMILES): CCOc1ccc(CCc2cc(OC)cc(OC)c2)cc1OC
InChIKey: WVWGGXWFZVATLO-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 18440 nM (pChEMBL 4.730000019073486)
Descriptors: MW 316.4, ALogP 3.9, HBA 4, HBD 0, PSA 36.92, QED 0.74
Compound (SMILES): COc1cc(O)cc(CCc2ccc(N(C)C)cc2)c1
InChIKey: GMINQXXHOHXSJV-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 271.36, ALogP 3.25, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1cc(CCc2ccc(N(C)C)cc2)cc(OC)c1
InChIKey: PPUZEFSVDOCCRZ-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 36330 nM (pChEMBL 4.440000057220459)
Descriptors: MW 285.39, ALogP 3.56, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Oc1cccc(CCc2ccc3c(c2)OCO3)c1
InChIKey: YGEIWVIFYZOOKS-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 75890 nM (pChEMBL 4.119999885559082)
Descriptors: MW 242.27, ALogP 2.91, HBA 3, HBD 1, PSA 38.69, QED 0.9
Compound (SMILES): CCOc1ccc(CCc2cccc(O)c2)cc1OC
InChIKey: FNQZFTJYLAUAOQ-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 46090 nM (pChEMBL 4.340000152587891)
Descriptors: MW 272.34, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.87
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OC)c2)cc1OC
InChIKey: HCSUNHXFKQMPFB-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 54690 nM (pChEMBL 4.260000228881836)
Descriptors: MW 302.37, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): COc1cc(Cc2cccc(OC)c2O)cc(OC)c1
InChIKey: VJLAHXLDNGYOSN-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 56150 nM (pChEMBL 4.25)
Descriptors: MW 274.32, ALogP 3.01, HBA 4, HBD 1, PSA 47.92, QED 0.91
Compound (SMILES): COc1cc(Cc2ccc(O)c(OC)c2)cc(OC)c1
InChIKey: NLXCJVVHYQGYMY-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 54730 nM (pChEMBL 4.260000228881836)
Descriptors: MW 274.32, ALogP 3.01, HBA 4, HBD 1, PSA 47.92, QED 0.91
Compound (SMILES): c1ccc(Cc2ccccc2)cc1
InChIKey: CZZYITDELCSZES-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 15020 nM (pChEMBL 4.820000171661377)
Descriptors: MW 168.24, ALogP 3.28, HBA 0, HBD 0, PSA 0, QED 0.65
Compound (SMILES): COc1cc(O)cc(C(=O)/C=C/c2ccc(OC)c(O)c2)c1
InChIKey: ZPDRRRPQEDFFBY-HWKANZROSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 37680 nM (pChEMBL 4.420000076293945)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): COc1cc(O)cc(C(=O)/C=C/c2ccc(O)c(OC)c2)c1
InChIKey: AQLOAHKCWBCXIA-HWKANZROSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 57270 nM (pChEMBL 4.239999771118164)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): COc1ccc(CCCc2ccc(O)cc2)cc1
InChIKey: QDMJQCMUSFNVCX-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 62680 nM (pChEMBL 4.199999809265137)
Descriptors: MW 242.32, ALogP 3.58, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): Oc1cccc(CCCc2ccc3c(c2)OCO3)c1
InChIKey: RJJKWQFMUVTPEA-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 22940 nM (pChEMBL 4.639999866485596)
Descriptors: MW 256.3, ALogP 3.3, HBA 3, HBD 1, PSA 38.69, QED 0.91
Compound (SMILES): COc1cc(O)cc(CCCc2ccc(O)c(OC)c2)c1
InChIKey: BFQACZNJMPENKF-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 32540 nM (pChEMBL 4.489999771118164)
Descriptors: MW 288.34, ALogP 3.29, HBA 4, HBD 2, PSA 58.92, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: LBMXVPSFRAYJDL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 407.51, ALogP 2.75, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: BNIMVTLJBJEXOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 411.93, ALogP 3.39, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: LVTVPXIZHDLZMO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 421.54, ALogP 3.14, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)N1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ODTONMYKXOZWKB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 425.96, ALogP 3.78, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: YDXRRAQRFWEWFK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 455.99, ALogP 3.79, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: PYDSDQAAKUFXEU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 435.57, ALogP 3.53, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)N1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: LCQWPVVMQXWHCZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.99, ALogP 4.18, HBA 4, HBD 0, PSA 43.86, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: XJQMGRBHCYQSND-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.01, ALogP 4.18, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: PGGAKENNUWLOBA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.6, ALogP 3.92, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: MMECQTDYKMGZFE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 441.96, ALogP 3.4, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: OCLXFGLODKGRRE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 446.38, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: NJFRMDBEAVUKJH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.99, ALogP 3.79, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(=O)N1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: MYXXXOJPIMPYFF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 460.4, ALogP 4.44, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: QVYDXRNGKJCBFU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 470.01, ALogP 4.18, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccc([N+](=O)[O-])cc3)CC2=O)CC1
InChIKey: AJUJJQYPOFVICO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.54, ALogP 3.05, HBA 7, HBD 0, PSA 96.23, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccc([N+](=O)[O-])cc3)CC2=O)CC1
InChIKey: NPGBHHBYDAPGFD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.57, ALogP 3.44, HBA 7, HBD 0, PSA 96.23, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: NBBAMPGWOJEMGG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 435.57, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: KCBGUGDNPBJJQV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.01, ALogP 3.97, HBA 5, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: KBIGYGRLFLGJAZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 449.6, ALogP 3.7, HBA 5, HBD 0, PSA 53.09, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: SMDCOYCKERWTAT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 484.04, ALogP 4.36, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: RTQLJFPZJBGGOG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 433.55, ALogP 2.85, HBA 5, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: DIHJKGKNVGCNHJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.58, ALogP 3.24, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: CFQKUDNKFVYAOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed in HEK293 cells
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 461.61, ALogP 3.63, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): COCCNc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: RJAJLJQGZUGFPU-RTWAWAEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.46, ALogP 3.63, HBA 6, HBD 2, PSA 75.6, QED 0.51
Compound (SMILES): COCCCc1cc(C)c(C)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: LPGZXVGWFKRUJB-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 465.64, ALogP 3.47, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): COCCCc1cc(Br)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: CFPVAVIVMPQWCL-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 516.48, ALogP 3.61, HBA 5, HBD 1, PSA 63.57, QED 0.52
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C
InChIKey: HELJPBHTIIYJPZ-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.51, ALogP 3.92, HBA 5, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(-c2ccccc2)c1
InChIKey: JVIJZLPTVSWJDD-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.68, ALogP 4.52, HBA 5, HBD 1, PSA 63.57, QED 0.41
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc2c1
InChIKey: MYFRZOVUPCMRQK-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 487.64, ALogP 4, HBA 5, HBD 1, PSA 63.57, QED 0.46
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc2n1
InChIKey: AIHPSRCSQFDKTK-RSXGOPAZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 488.63, ALogP 3.4, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ncccc2c1
InChIKey: RUOVAJPKWFGNRT-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 488.63, ALogP 3.4, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIKey: JZXHVNKYCRZJGN-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 476.62, ALogP 3.26, HBA 6, HBD 1, PSA 68.5, QED 0.48
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(F)cccc21
InChIKey: FEFMYHRWHRBBAH-PKTZIBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 494.61, ALogP 3.4, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(Cl)cccc21
InChIKey: AUOWJTDDNOBEPP-PKTZIBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 511.07, ALogP 3.91, HBA 6, HBD 1, PSA 68.5, QED 0.44
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(Br)cccc21
InChIKey: FOUWTOBVFXYECJ-PKTZIBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 555.52, ALogP 4.02, HBA 6, HBD 1, PSA 68.5, QED 0.41
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2c[nH]c3cccc(F)c23)C2CC2)cc1=O
InChIKey: HAHYRGODQYUCPB-MOPGFXCFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.5, ALogP 2.89, HBA 4, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccccc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: CQPCSTONSYLHIT-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 512.63, ALogP 4.41, HBA 5, HBD 1, PSA 59.27, QED 0.4
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccc(F)c3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: FEIFEWBHMPMYHC-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 530.62, ALogP 4.55, HBA 5, HBD 1, PSA 59.27, QED 0.38
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccc(F)cc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: CNPDKXJXYWCXRN-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 530.62, ALogP 4.55, HBA 5, HBD 1, PSA 59.27, QED 0.38
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccnc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: LSHIKKCNCJHIFH-RPBOFIJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 513.62, ALogP 3.81, HBA 6, HBD 1, PSA 72.16, QED 0.41
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccncc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: HDHCROHOBIWWHX-RPBOFIJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 513.62, ALogP 3.81, HBA 6, HBD 1, PSA 72.16, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: OJQTZJBNVNRCTH-OAHLLOKOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.46, ALogP 2.41, HBA 5, HBD 1, PSA 90.39, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: ZIQZMQWQUISMRY-MRXNPFEDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.49, ALogP 2.81, HBA 5, HBD 1, PSA 90.39, QED 0.43
Compound (SMILES): COCC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: LVSCHKJONQTBRC-CQSZACIVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 341.41, ALogP 0.65, HBA 5, HBD 1, PSA 90.39, QED 0.4
Compound (SMILES): COCC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: RLHPTGFDIJMJSD-OAHLLOKOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.44, ALogP 1.04, HBA 5, HBD 1, PSA 90.39, QED 0.4