lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: CGSWRHKBLLDUHO-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 487000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CCOCC1
InChIKey: RIVHKFKXQNJYDP-PXNSSMCTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells co-expressing CRE-Luc
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 371.53, ALogP 3.42, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COc1cccc(CCc2cccc(OC)[n+]2C)[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: JPPCLTDDFRWLJD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 274.36, ALogP 1.14, HBA 2, HBD 0, PSA 26.22, QED 0.76
Compound (SMILES): COc1cccc(CCCCCc2cccc(OC)[n+]2C)[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: QTAZWBRNRWOAHK-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.45, ALogP 2.31, HBA 2, HBD 0, PSA 26.22, QED 0.55
Compound (SMILES): COc1cccc(CCCCCCc2cccc(OC)[n+]2C)[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: RHYDVDVFZJIWDU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.47, ALogP 2.7, HBA 2, HBD 0, PSA 26.22, QED 0.52
Compound (SMILES): COc1cccc(CCCCCCCc2cccc(OC)[n+]2C)[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: QRYDRTQUSXTXJI-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.5, ALogP 3.09, HBA 2, HBD 0, PSA 26.22, QED 0.49
Compound (SMILES): COc1cccc(CCCCCCCCc2cccc(OC)[n+]2C)[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: QFBURNNTMZXPOD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 358.53, ALogP 3.48, HBA 2, HBD 0, PSA 26.22, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(CCCCc1cccc(OC)[n+]1C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: WASMKRBLJDLFHW-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 386.54, ALogP 3.06, HBA 3, HBD 0, PSA 31.57, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(CCCCCc1cccc(OC)[n+]1C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: DNIAPZKFQRYDIQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.56, ALogP 3.45, HBA 3, HBD 0, PSA 31.57, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(CCCCCCc1cccc(OC)[n+]1C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: NMTWMKMOKNHOOG-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.59, ALogP 3.84, HBA 3, HBD 0, PSA 31.57, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(CCCCCCCc1cccc(OC)[n+]1C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: BSUMSWVFHNXTDM-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 428.62, ALogP 4.23, HBA 3, HBD 0, PSA 31.57, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCc1cccc(OC)[n+]1C)C2.O=S(=O)([O-])C(F)(F)F
InChIKey: VBUYOKNRZXECHE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.5, ALogP 3.7, HBA 4, HBD 0, PSA 48.64, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCCc1cccc(OC)[n+]1C)C2.O=S(=O)([O-])C(F)(F)F
InChIKey: UJVAAQLXSLBDKJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.52, ALogP 4.09, HBA 4, HBD 0, PSA 48.64, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCCCc1cccc(OC)[n+]1C)C2.O=S(=O)([O-])C(F)(F)F
InChIKey: WEAJDBKFZZKOML-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 48.64, QED 0.4
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCC[n+]1cc(C(F)(F)F)ccc1OC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: UFMWOXVORSENPN-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 396.33, ALogP 3.41, HBA 2, HBD 0, PSA 26.22, QED 0.55
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCCCC[n+]1cc(C(F)(F)F)ccc1OC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: MWYNVORGIJQEOF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 424.38, ALogP 4.19, HBA 2, HBD 0, PSA 26.22, QED 0.36
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCCOc1ccc2c(C)cc(=O)oc2c1.O=S(=O)([O-])C(F)(F)F
InChIKey: MJCLAGLRDDLAEC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.37, ALogP 3.89, HBA 4, HBD 0, PSA 52.55, QED 0.36
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCCCOc1ccc2c(C)cc(=O)oc2c1.O=S(=O)([O-])C(F)(F)F
InChIKey: FIRPLAXRQZWEEH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.4, ALogP 4.28, HBA 4, HBD 0, PSA 52.55, QED 0.33
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCCCCOc1ccc2c(C)cc(=O)oc2c1.O=S(=O)([O-])C(F)(F)F
InChIKey: KOFNHFQRLFTDHJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 422.42, ALogP 4.67, HBA 4, HBD 0, PSA 52.55, QED 0.3
Compound (SMILES): COc1c(F)c[n+](CCCOc2ccc3c(C)cc(=O)oc3c2)cc1F.O=S(=O)([O-])C(F)(F)F
InChIKey: RMKGVUWQYULRKN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.35, ALogP 3.14, HBA 4, HBD 0, PSA 52.55, QED 0.38
Compound (SMILES): COc1c(F)c[n+](CCCCOc2ccc3c(C)cc(=O)oc3c2)cc1F.O=S(=O)([O-])C(F)(F)F
InChIKey: XRUAEVWJKITXIG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.38, ALogP 3.53, HBA 4, HBD 0, PSA 52.55, QED 0.36
Compound (SMILES): COc1c(F)c[n+](CCCCCOc2ccc3c(C)cc(=O)oc3c2)cc1F.O=S(=O)([O-])C(F)(F)F
InChIKey: ZMKVQRBBDBSXEZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 390.41, ALogP 3.93, HBA 4, HBD 0, PSA 52.55, QED 0.33
Compound (SMILES): COc1cccc[n+]1C.F[B-](F)(F)F
InChIKey: KOHSSLUAOTXHJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 124.16, ALogP 0.52, HBA 1, HBD 0, PSA 13.11, QED 0.5
Compound (SMILES): COc1ccc(F)c[n+]1C.F[B-](F)(F)F
InChIKey: XHTGCKJCACSSBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 142.15, ALogP 0.66, HBA 1, HBD 0, PSA 13.11, QED 0.52
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1C.F[B-](F)(F)F
InChIKey: GOPOJUNHRUEADH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 192.16, ALogP 1.54, HBA 1, HBD 0, PSA 13.11, QED 0.61
Compound (SMILES): COc1cccc(C(F)(F)F)[n+]1C.F[B-](F)(F)F
InChIKey: NVKJIDUGEIZEPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 192.16, ALogP 1.54, HBA 1, HBD 0, PSA 13.11, QED 0.61
Compound (SMILES): COc1ccc([N+](=O)[O-])c[n+]1C.F[B-](F)(F)F
InChIKey: MVZRDWBAHPJFAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 169.16, ALogP 0.43, HBA 3, HBD 0, PSA 56.25, QED 0.37
Compound (SMILES): COc1cc(C#N)cc[n+]1C.F[B-](F)(F)F
InChIKey: NJWRPFBBVUCRJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 149.17, ALogP 0.39, HBA 2, HBD 0, PSA 36.9, QED 0.54
Compound (SMILES): COc1ccc(C#N)c[n+]1C.F[B-](F)(F)F
InChIKey: IXIUOPRQOBPZBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 149.17, ALogP 0.39, HBA 2, HBD 0, PSA 36.9, QED 0.54
Compound (SMILES): COc1cccc(C#N)[n+]1C.F[B-](F)(F)F
InChIKey: RCILLJWHFVCMFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 149.17, ALogP 0.39, HBA 2, HBD 0, PSA 36.9, QED 0.54
Compound (SMILES): COc1c(F)c[n+](C)cc1F.O=S(=O)([O-])C(F)(F)F
InChIKey: JFDUQVSBGRJINQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 160.14, ALogP 0.8, HBA 1, HBD 0, PSA 13.11, QED 0.55
Compound (SMILES): COc1c(F)c[n+](CCC[n+]2cc(F)c(OC)c(F)c2)cc1F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: DZYGXSJGGFTJRZ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 332.3, ALogP 1.93, HBA 2, HBD 0, PSA 26.22, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: UULYLRNRQOWCOR-ZHTHUIBPSA-N
Target: Protease (SINGLE PROTEIN), Norovirus Hu/GII.4-2002/WeertE022/2002/NL
UniProt: G1FEK8
Assay: Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 600.72, ALogP 3.42, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): CN(C)C[C@H]1CN(C)C(=O)O1
InChIKey: SXGAHCLWFLASQB-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CN(C)C[C@@H]1CN(C)C(=O)O1
InChIKey: SXGAHCLWFLASQB-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CN1C[C@@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-ZETCQYMHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN1C[C@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-SSDOTTSWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN(C)C[C@@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-YFKPBYRVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CN(C)C[C@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-RXMQYKEDSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[N+](C)(C)C[C@@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-LURJTMIESA-O
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-ZCFIWIBFSA-O
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CN1CCC[C@H]1COC(N)=O
InChIKey: JWNZFAVZLHKVEZ-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0.18, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1COC(N)=O
InChIKey: KOSPIGBSYQUASP-ZETCQYMHSA-O
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.32, HBA 2, HBD 1, PSA 52.32, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-BQBZGAKWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-RQJHMYQMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CCCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)CC12CCCCC2)C(=O)C(=O)NC1CC1
InChIKey: BHCRGMRNLAEFPS-PBAYGLGTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 693.89, ALogP 2.98, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccccc1)C2
InChIKey: UBZAWPWRJAUSNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 398.29, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.68
Compound (SMILES): COc1ccc(N2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)cc1
InChIKey: IKUISOBQXBKHEE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CKZFVWOHYQPQSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccn(C)n1)C2
InChIKey: MLRHWBQYYDVLMQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 402.29, ALogP 3.72, HBA 5, HBD 1, PSA 77.04, QED 0.72
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccccc1)C2
InChIKey: HEZZWSOOCHPSTM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 412.32, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccn(C)n1)C2
InChIKey: UXBUGZAYDAHAQU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 416.31, ALogP 3.71, HBA 5, HBD 1, PSA 77.04, QED 0.7
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ncco1)C2
InChIKey: QDXBXMYNKPMRPA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 403.27, ALogP 3.97, HBA 5, HBD 1, PSA 85.25, QED 0.71
Compound (SMILES): Cc1cc(CN2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)no1
InChIKey: RBLWOLKKTLUERQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 417.3, ALogP 4.27, HBA 5, HBD 1, PSA 85.25, QED 0.69
Compound (SMILES): COCCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: LKKWOSVPEMTNNP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@H]1CCCO1)C2
InChIKey: UVLAIQGSAPXWHH-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.31, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.83
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCO1)C2
InChIKey: UVLAIQGSAPXWHH-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 406.31, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.83
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCN1)C2
InChIKey: HPJPGGHVDQQGCO-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 405.33, ALogP 3.53, HBA 4, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCN1S(=O)(=O)C1CC1)C2
InChIKey: JXXNQEGNWBPSSV-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 509.46, ALogP 3.73, HBA 5, HBD 1, PSA 96.6, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)NC2
InChIKey: WVAJNEZWLOLVEH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 322.19, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CCOC(=O)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: ROEPADSSTIFTHQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 394.26, ALogP 3.93, HBA 5, HBD 1, PSA 85.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2
InChIKey: GQGRTDFKONOVAH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 380.23, ALogP 2.86, HBA 4, HBD 2, PSA 96.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CCC(=O)O)C2
InChIKey: DUYPYSBUOWVEJT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 394.26, ALogP 3.25, HBA 4, HBD 2, PSA 96.52, QED 0.81
Compound (SMILES): CCN(CC)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CIBRWLRGRGMMMC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: SQBQWLJQRMPESE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 449.38, ALogP 4.04, HBA 4, HBD 1, PSA 79.53, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CAJWPLGXCPYHLW-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 449.38, ALogP 4.04, HBA 4, HBD 1, PSA 79.53, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: HNSGVPAAXJJOPQ-XOKHGSTOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 289.42, ALogP 4.34, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cl.N=C(NCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIKey: QLDLROCYLQURJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.91, ALogP 3.97, HBA 3, HBD 2, PSA 39.12, QED 0.47
Compound (SMILES): Cl.N=C(NCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIKey: OKNYMRKGPYUCFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.94, ALogP 4.02, HBA 3, HBD 2, PSA 39.12, QED 0.45
Compound (SMILES): Cl.N=C(NCCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIKey: OCTAGKPSBHYINP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 353.96, ALogP 4.41, HBA 3, HBD 2, PSA 39.12, QED 0.41
Compound (SMILES): Cl.N=C(NCCCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIKey: BVWNOIVCPIMQND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 367.99, ALogP 4.8, HBA 3, HBD 2, PSA 39.12, QED 0.37
Compound (SMILES): Cl.N=C(NCCCCCc1ccccc1)SCCCN1CCCCC1
InChIKey: YLPKGKXMWHVALE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 347.57, ALogP 4.53, HBA 3, HBD 2, PSA 39.12, QED 0.37
Compound (SMILES): Cl.N=C(NCCCCc1ccc(C(F)(F)F)cc1)SCCCN1CCCCC1
InChIKey: GGZOLRGLWZLBGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.54, ALogP 5.16, HBA 3, HBD 2, PSA 39.12, QED 0.34
Compound (SMILES): Cl.N#Cc1ccc(CCCCNC(=N)SCCCN2CCCCC2)cc1
InChIKey: ARUBAFYNNIAHIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.56, ALogP 4.01, HBA 4, HBD 2, PSA 62.91, QED 0.4
Compound (SMILES): Cl.N=C(NCCCCN1CCCCC1)SCCCN1CCCCC1
InChIKey: RLBXUBOYXQLGSK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of forskolin/R-alpha-methylhistamine-induced cAMP accumulation after 1.5 hrs by TR-FRET immunoassay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 340.58, ALogP 3.39, HBA 4, HBD 2, PSA 42.36, QED 0.38
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(N)=O)C2
InChIKey: XJDKGHMEFQVYDZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 379.25, ALogP 2.26, HBA 4, HBD 2, PSA 102.31, QED 0.85
Compound (SMILES): CNC(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CXZGZTKUARYIDS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 393.27, ALogP 2.52, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N(C)C)C2
InChIKey: PECDPZCIECMGCM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 407.3, ALogP 2.87, HBA 4, HBD 1, PSA 79.53, QED 0.85
Compound (SMILES): CCCN(C)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: DGSUAHCROANBGI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCC1)C2
InChIKey: XIZQTPHCQYNKEB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 433.34, ALogP 3.4, HBA 4, HBD 1, PSA 79.53, QED 0.8
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCCC1)C2
InChIKey: RCUCVXSPMYHBOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.37, ALogP 3.79, HBA 4, HBD 1, PSA 79.53, QED 0.77
Compound (SMILES): O=C(/C=C/c1cn(Cc2ccc(O)cc2)c2ccccc12)CC(=O)C(=O)O
InChIKey: GNPWHLCOLXMDNQ-JXMROGBWSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Competitive inhibition of human TdT using TTP as substrate
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.37, ALogP 3.02, HBA 5, HBD 2, PSA 96.6, QED 0.38
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2ccc(C#N)cc2)c[nH]1
InChIKey: METRMKXCJVYTDT-BQYQJAHWSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Competitive inhibition of human TdT using TTP as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.36, ALogP 2.22, HBA 6, HBD 1, PSA 117.09, QED 0.25
Compound (SMILES): O=C(/C=C/c1cc(C(=O)c2ccccc2F)c[nH]1)CC(=O)C(=O)O
InChIKey: AQGGDCGFYLXOER-AATRIKPKSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Competitive inhibition of human TdT using TTP as substrate
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.28, ALogP 2.01, HBA 4, HBD 2, PSA 104.3, QED 0.35
Compound (SMILES): O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1
InChIKey: BRLBTOJQLXGOHO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 MPro
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 424.53, ALogP 5.39, HBA 5, HBD 0, PSA 51.02, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C2CC2)cc1
InChIKey: XWLONETVJPZQKQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: IC50 Determination: The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following assay buffer (50 mM HEPES, 0.1 mg/mL BSA, 0.01% TritonX-100, 1 mM DTT). The assays were carried out in Costar 3694 EIA/RIA 96-Well Half Area, Flat Bottom, Black Polystyrene plates from Corning Incorporated. 1 μL of 100× inhibitor stock in DMSO was added to 79 μL of enzyme in assay buffer and the enzyme-inhibitor mixture was incubated for 10 minutes. The reaction was initiated by the addition of 20 μL of 10 μM UIVT3 substrate, a custom synthesized Förster resonance energy transfer substrate peptide with the following sequence: HilyteFluor488-ESARLQSGLRKAK-QXL520-NH2, producing final concentrations of 100 nM and 100 μM for the 3CLpro enzyme and UIVT3 substrate, respectively. The fluorescence intensity of the reaction was then measured over time as relative fluorescence units (RFUt) for a period of 10 minutes, using an excitation wavelength of 485 and bandwidth of 20 nm and monitoring emission at 528 and bandwidth of 20 nm using a BioTek Synergy H1 multimode microplate reader.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 530.65, ALogP 4.53, HBA 7, HBD 2, PSA 109.22, QED 0.35
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1
InChIKey: OCKMJWOFMCSMEX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 431.52, ALogP 4.07, HBA 6, HBD 1, PSA 80.12, QED 0.48
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: OQKHVXFOYFBMDJ-IPBZBXQPSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin using FA-Fly-Leu-NH2 as substrate at pH 7.5 after 15 mins by Henderson plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): C[C@@H](Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FERXSPCVEYOEDT-GFCCVEGCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.41, ALogP 5.75, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: WAGUHMCKGKIDQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.55, ALogP 3.23, HBA 7, HBD 3, PSA 122.55, QED 0.53
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCN
InChIKey: ZFVPGWZUTCGQTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.43, ALogP 1.66, HBA 6, HBD 3, PSA 110.24, QED 0.71
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)C1CC1
InChIKey: KNHPJBWMVCXDRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 444.51, ALogP 2.23, HBA 6, HBD 3, PSA 113.32, QED 0.54
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1ccccc1
InChIKey: ZOOBUXABAPLWAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.54, ALogP 3.14, HBA 6, HBD 3, PSA 113.32, QED 0.43
Compound (SMILES): CC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: NFPHZVJWTYQEKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.47, ALogP 1.84, HBA 6, HBD 3, PSA 113.32, QED 0.59
Compound (SMILES): CCC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: DQMOOKJEDAFYIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 432.5, ALogP 2.23, HBA 6, HBD 3, PSA 113.32, QED 0.55
Compound (SMILES): CCCC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: AUVYPTNRIKIXEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.52, ALogP 2.62, HBA 6, HBD 3, PSA 113.32, QED 0.51
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNS(=O)(=O)c1ccccc1
InChIKey: QFIGTHRXTXXYIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.6, ALogP 2.68, HBA 7, HBD 3, PSA 130.39, QED 0.38
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNS(=O)(=O)C1CC1
InChIKey: HRDHQSPTMGKGQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.56, ALogP 1.79, HBA 7, HBD 3, PSA 130.39, QED 0.47
Compound (SMILES): CCS(=O)(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: VEOGEUNQVYQFSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 468.55, ALogP 1.64, HBA 7, HBD 3, PSA 130.39, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1cccs1
InChIKey: UTFKNYLMBYMPAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.57, ALogP 3.2, HBA 7, HBD 3, PSA 113.32, QED 0.42
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)Cc1cccs1
InChIKey: UTNVGHMFCVXRLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.6, ALogP 3.13, HBA 7, HBD 3, PSA 113.32, QED 0.39
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1ccco1
InChIKey: YVMGIKKPULODNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.5, ALogP 2.73, HBA 7, HBD 3, PSA 126.46, QED 0.43
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCCn2c(C(C)(C)C)nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)c1
InChIKey: WTTACYODHNPAOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 520.59, ALogP 1.42, HBA 9, HBD 3, PSA 148.21, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: STFTZQVOSDDPFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.55, ALogP 2.87, HBA 6, HBD 3, PSA 113.32, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCCn2c(C(C)(C)C)nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)cc1
InChIKey: AMRUDLBDXGFIDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 573.65, ALogP 2.64, HBA 8, HBD 4, PSA 159.49, QED 0.27
Compound (SMILES): CC(C)(C)c1nc(C(=O)[N-]Cc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)C1CC1.[Na+]
InChIKey: ZYLBDTGQHTZQRZ-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.51, ALogP 2.23, HBA 6, HBD 3, PSA 113.32, QED 0.54
Compound (SMILES): CCC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)[N-]Cc2ccc(F)cc2)c(O)c1=O.[Na+]
InChIKey: VZTCAXPSOMLHOM-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.5, ALogP 2.23, HBA 6, HBD 3, PSA 113.32, QED 0.55
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCC[N-]S(=O)(=O)c1ccccc1.[Na+]
InChIKey: DBWACKCSMUAVHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.6, ALogP 2.68, HBA 7, HBD 3, PSA 130.39, QED 0.38
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCC[N-]S(=O)(=O)C1CC1.[Na+]
InChIKey: LJPSRVSSQJHZGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.56, ALogP 1.79, HBA 7, HBD 3, PSA 130.39, QED 0.47