lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1CCCN1c1ccc(C#N)c2ccccc12
InChIKey: XLFOJSTZVSAFDR-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 250.34, ALogP 4.09, HBA 2, HBD 0, PSA 27.03, QED 0.8
Compound (SMILES): CC(C)[C@H]1CCCN1c1ccc(C#N)c2ccccc12
InChIKey: XYXBSMMPIGQJQP-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 264.37, ALogP 4.34, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): N#Cc1ccc(N2CCC[C@@H]2C(N)=O)c2ccccc12
InChIKey: FJNTVFARGUTSRD-OAHLLOKOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 265.32, ALogP 2.17, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): N#Cc1ccc(N2CCC[C@@H]2C#N)c2ccccc12
InChIKey: ZSRZWOCLRCXTHZ-CYBMUJFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 247.3, ALogP 3.2, HBA 3, HBD 0, PSA 50.82, QED 0.78
Compound (SMILES): C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c2ccccc12
InChIKey: LWQKZNNGOSPTCG-ZBEGNZNMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 252.32, ALogP 2.67, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): C[C@H]1[C@H](O)CCN1c1ccc(C#N)c2ccccc12
InChIKey: LWQKZNNGOSPTCG-MEDUHNTESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 252.32, ALogP 2.67, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): C[C@H]1C(=O)CCN1c1ccc(C#N)c2ccccc12
InChIKey: TYYIQIGXZBGEKB-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 250.3, ALogP 2.88, HBA 3, HBD 0, PSA 44.1, QED 0.78
Compound (SMILES): C[C@H]1[C@@H](CO)CCN1c1ccc(C#N)c2ccccc12
InChIKey: ACYXDSBSDZXJHI-GXTWGEPZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 266.34, ALogP 2.92, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): C[C@H]1[C@@H](C(C)(C)O)CCN1c1ccc(C#N)c2ccccc12
InChIKey: ONJLFPJXEMBCFJ-GUYCJALGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 294.4, ALogP 3.7, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): COC(=O)[C@H]1CCN(c2ccc(C#N)c3ccccc23)[C@H]1C
InChIKey: SFTFIXSWTCMWCF-JSGCOSHPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.35, ALogP 3.1, HBA 4, HBD 0, PSA 53.33, QED 0.8
Compound (SMILES): CNCc1cccc(-c2cccnc2)c1
InChIKey: LZJRRTLTBULOHU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 104000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 198.27, ALogP 2.47, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): OCCCc1ccc(OCc2ccccc2)cc1
InChIKey: FZALPKMIIYFLAP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated with enzyme for 10 mins prior to substrate addition by fluorescence based assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 242.32, ALogP 3.19, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2C(C(=O)OCc3ccccc3)[C@@H]3C=C[C@H]2CC3)cc1
InChIKey: BBCJBLNADOAKDK-LAXGTINGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 121.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.53, ALogP 3.37, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2[C@H]3C=C[C@H](C3)[C@H]2C(=O)OCc2ccccc2)cc1
InChIKey: XIHQRHHJDDDMDV-GOVXWBHASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 110.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.51, ALogP 2.98, HBA 5, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC=CCC2C(=O)OCc2ccccc2)cc1
InChIKey: KNGRBMODSUDEEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 110.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.5, ALogP 3.13, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): CC1=CCC(C(=O)OCc2ccccc2)C(C(=O)NS(=O)(=O)c2ccc(C)cc2)C1
InChIKey: RYCGXWUSGIURLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 130.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 427.52, ALogP 3.52, HBA 5, HBD 1, PSA 89.54, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2[C@H](C(=O)OCc3ccccc3)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1
InChIKey: OSIVXUJCLKQDRM-ZQOWUTGHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 632.18, ALogP 5.62, HBA 5, HBD 1, PSA 89.54, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2[C@H](O)[C@@H]3O)cc1
InChIKey: VLGLEFSKOMYQAF-AQCRWYFXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 383.42, ALogP -0.12, HBA 6, HBD 4, PSA 141, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)O)cc1
InChIKey: YZQRTUXKCCIBHS-AJSWTNHPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 110.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.39, ALogP -0.51, HBA 6, HBD 4, PSA 141, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC(O)C(O)CC2C(=O)O)cc1
InChIKey: KACYOWJLTLADFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 154.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 357.38, ALogP -0.37, HBA 6, HBD 4, PSA 141, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC(C)(O)C(O)CC2C(=O)O)cc1
InChIKey: IGAUVYRDZRKQFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 144.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 371.41, ALogP 0.02, HBA 6, HBD 4, PSA 141, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)(Cl)[C@]2(Cl)[C@@](O)(Cl)[C@]3(O)Cl)cc1
InChIKey: ZLEQRQVNYJYEMC-GSDRPPDWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 120.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 576.07, ALogP 2.13, HBA 6, HBD 4, PSA 141, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC1CCN(Cc2ccccc2)CC1
InChIKey: JUIGHVDBLCBOOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 377.49, ALogP 2.93, HBA 4, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2ccccc2)CC1
InChIKey: IPLRZZABEVUDRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 45360 nM (pChEMBL 4.340000152587891)
Descriptors: MW 419.57, ALogP 4.1, HBA 4, HBD 1, PSA 52.65, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccccc2)CC1
InChIKey: BHKIRWHWXZUESZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 17670 nM (pChEMBL 4.75)
Descriptors: MW 447.62, ALogP 4.88, HBA 4, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC1CCN(Cc2ccccc2F)CC1
InChIKey: PCAWBSTVWSSTOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 23080 nM (pChEMBL 4.639999866485596)
Descriptors: MW 395.48, ALogP 3.07, HBA 4, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2ccccc2F)CC1
InChIKey: ITVZKRSKOYVPEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 437.56, ALogP 4.24, HBA 4, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccccc2F)CC1
InChIKey: LPUHGKXTOHAWQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 43390 nM (pChEMBL 4.360000133514404)
Descriptors: MW 465.61, ALogP 5.02, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: KUBIZMMWMILEGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 68330 nM (pChEMBL 4.170000076293945)
Descriptors: MW 411.93, ALogP 3.58, HBA 4, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: WLECTSFFDYHRGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 54410 nM (pChEMBL 4.260000228881836)
Descriptors: MW 454.01, ALogP 4.75, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC1CCN(Cc2ccc(O)cc2)CC1
InChIKey: DNYWYCCLRXNZRJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.49, ALogP 2.63, HBA 5, HBD 2, PSA 72.88, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2ccc(O)cc2)CC1
InChIKey: HJXILFWTTCAHNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 435.57, ALogP 3.8, HBA 5, HBD 2, PSA 72.88, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccc(O)cc2)CC1
InChIKey: JCIZQGGVQLJNSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 463.62, ALogP 4.58, HBA 5, HBD 2, PSA 72.88, QED 0.36
Compound (SMILES): COc1ccc(CN2CCC(NCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: XGSVNQWVLYUGCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 477.65, ALogP 4.89, HBA 5, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): c1ccc(CN2CCC(NCCCCCn3ccc4ccccc43)CC2)cc1
InChIKey: IVHLTIDBEQJESR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 375.56, ALogP 5.07, HBA 3, HBD 1, PSA 20.2, QED 0.53
Compound (SMILES): c1ccc(CN2CCC(NCCCCCCn3ccc4ccccc43)CC2)cc1
InChIKey: QUBQVMGEJKDABO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.59, ALogP 5.46, HBA 3, HBD 1, PSA 20.2, QED 0.46
Compound (SMILES): c1ccc(CN2CCC(NCCCCCCCCn3ccc4ccccc43)CC2)cc1
InChIKey: YCTJTIRKQYGPIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 417.64, ALogP 6.24, HBA 3, HBD 1, PSA 20.2, QED 0.35
Compound (SMILES): Fc1ccccc1CN1CCC(NCCCCCCn2ccc3ccccc32)CC1
InChIKey: ISEKSDTZKHMDQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 407.58, ALogP 5.6, HBA 3, HBD 1, PSA 20.2, QED 0.44
Compound (SMILES): Fc1ccccc1CN1CCC(NCCCCCCCCn2ccc3ccccc32)CC1
InChIKey: NUEJCXRCGLPRBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 435.63, ALogP 6.38, HBA 3, HBD 1, PSA 20.2, QED 0.33
Compound (SMILES): Clc1cccc(CN2CCC(NCCCCCCn3ccc4ccccc43)CC2)c1
InChIKey: SZEUNMXCEYPGMI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.03, ALogP 6.11, HBA 3, HBD 1, PSA 20.2, QED 0.4
Compound (SMILES): Clc1cccc(CN2CCC(NCCCCCCCCn3ccc4ccccc43)CC2)c1
InChIKey: FEZSAHGZTGVKNU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 452.09, ALogP 6.89, HBA 3, HBD 1, PSA 20.2, QED 0.3
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\C(C)=C\c5ccccc5)c(=O)n4n3)ccc2c1
InChIKey: FTQZTYNKJVJGGH-UXEQUZMNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 453.57, ALogP 5.07, HBA 6, HBD 0, PSA 56.49, QED 0.37
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\c5ccc(C(C)C)cc5)c(=O)n4n3)ccc2c1
InChIKey: GEGNCRSXSSQSKG-CFRMEGHHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.58, ALogP 5.14, HBA 6, HBD 0, PSA 56.49, QED 0.37
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\c5ccc(-c6ccccc6)cc5)c(=O)n4n3)ccc2c1
InChIKey: OHJVZLMHMDOBPF-YUMHPJSZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.6, ALogP 5.68, HBA 6, HBD 0, PSA 56.49, QED 0.31
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\c5cccc6ccccc56)c(=O)n4n3)ccc2c1
InChIKey: KIZWKGIIOPQZIS-XYGWBWBKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 463.56, ALogP 5.17, HBA 6, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\c5ccc(C)s5)c(=O)n4n3)ccc2c1
InChIKey: CIIFPTDYENWNLM-NDENLUEZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 433.56, ALogP 4.38, HBA 7, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\c5ccc(Br)s5)c(=O)n4n3)ccc2c1
InChIKey: KJAZUGFAZMQIBZ-WQRHYEAKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 498.43, ALogP 4.84, HBA 7, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: XDBURBJSGGQIIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 970.12, ALogP 9.83, HBA 11, HBD 7, PSA 216.92, QED 0.03
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: ZQADIWXHQYQOOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1030.17
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)cc2)n1
InChIKey: GOWLQRSLBZKASM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 968.1, ALogP 9.49, HBA 11, HBD 5, PSA 199.34, QED 0.07
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOC(CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3)cc2)n1
InChIKey: AOURXVFSQGNTBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 998.13, ALogP 9.16, HBA 12, HBD 6, PSA 217.36, QED 0.05
Compound (SMILES): Nc1cccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)c1
InChIKey: VDYYZYAHNFWOPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in ionomycin-induced calcium mobilization mediated degranulation by tryptase release assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.34, ALogP 3.27, HBA 6, HBD 4, PSA 101.88, QED 0.55
Compound (SMILES): COC(=O)COc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)OC)cc3)n2)cc1
InChIKey: PGBMJWBLHPCMCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in ionomycin-induced calcium mobilization mediated degranulation by tryptase release assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.43, ALogP 3.21, HBA 10, HBD 2, PSA 120.9, QED 0.44
Compound (SMILES): COC(=O)COc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(N)=O)cc3)n2)cc1
InChIKey: QYCIWTPOVRMNHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in ionomycin-induced calcium mobilization mediated degranulation by tryptase release assay
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 441.42, ALogP 2.52, HBA 9, HBD 3, PSA 137.69, QED 0.41
Compound (SMILES): COC(=O)COc1ccc(Nc2nc(Nc3ccc(OCC(N)=O)cc3)ncc2F)cc1
InChIKey: KDOCBXROCILLCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in ionomycin-induced calcium mobilization mediated degranulation by tryptase release assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.42, ALogP 2.52, HBA 9, HBD 3, PSA 137.69, QED 0.41
Compound (SMILES): NC(=O)COc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1
InChIKey: WNIDDNZWJASUGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in ionomycin-induced calcium mobilization mediated degranulation by tryptase release assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.36, ALogP 2.67, HBA 7, HBD 4, PSA 122.39, QED 0.5
Compound (SMILES): N#CCOc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1
InChIKey: FGVFBIWZADOJDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in ionomycin-induced calcium mobilization mediated degranulation by tryptase release assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.34, ALogP 3.71, HBA 7, HBD 3, PSA 103.09, QED 0.62
Compound (SMILES): NC(=O)COc1ccc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc1
InChIKey: QXAQKNZEZUFWAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in ionomycin-induced calcium mobilization mediated degranulation by tryptase release assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.36, ALogP 2.67, HBA 7, HBD 4, PSA 122.39, QED 0.5
Compound (SMILES): N#CCOc1ccc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc1
InChIKey: GKHSBHLDGUQELD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 351.34, ALogP 3.71, HBA 7, HBD 3, PSA 103.09, QED 0.62
Compound (SMILES): CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(C(C)(C)C)cc3)n2)c1
InChIKey: CTOGRDMHAXLKPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in ionomycin-induced calcium mobilization mediated degranulation by tryptase release assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 4.53, HBA 6, HBD 3, PSA 88.17, QED 0.52
Compound (SMILES): COc1ccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)cc1
InChIKey: YHHDGRQPZAIHTE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): COc1cccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)c1
InChIKey: UYGJJCFYLNPFLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 26290 nM (pChEMBL 4.579999923706055)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1
InChIKey: YCNCAAGOHGWDJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 23150 nM (pChEMBL 4.630000114440918)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2ccccc2F)cc1
InChIKey: PLSPSQHMRALPIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1cccc(F)c1
InChIKey: KRTMUNBMEBTQHY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1ccc(F)cc1
InChIKey: UUJDPVZMABMNKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: ONCZLGJYRSLJLI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: GXNAMQCHEBEFKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: DCMJFSRYJJGBFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: KOKDIYJGSDDWRF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 584.35, ALogP 6.51, HBA 6, HBD 0, PSA 52.6, QED 0.16
Compound (SMILES): COc1ccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)c(OC)c1
InChIKey: CSRPUNBVIHBARD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 20020 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.61, ALogP 5, HBA 8, HBD 0, PSA 71.06, QED 0.21
Compound (SMILES): O=C(OC1CSSC1)c1ccc(OCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: GCTPNECPUUSHCX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 35030 nM (pChEMBL 4.460000038146973)
Descriptors: MW 548.27, ALogP 5.37, HBA 7, HBD 0, PSA 61.83, QED 0.26
Compound (SMILES): O=C(OC1CSSC1)c1ccc(OCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: IDLGTFIMMKPSMC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 32240 nM (pChEMBL 4.489999771118164)
Descriptors: MW 562.3, ALogP 5.76, HBA 7, HBD 0, PSA 61.83, QED 0.23
Compound (SMILES): O=C(OC1CSSC1)c1ccc(OCCCCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: ORHZAHXENVKNIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 30820 nM (pChEMBL 4.510000228881836)
Descriptors: MW 604.38, ALogP 6.93, HBA 7, HBD 0, PSA 61.83, QED 0.16
Compound (SMILES): O=C(OC1CSSC1)c1ccc(CCCCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: ZZQGXJVGZKQIGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 17360 nM (pChEMBL 4.760000228881836)
Descriptors: MW 588.38, ALogP 7.09, HBA 6, HBD 0, PSA 52.6, QED 0.17
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: OEZSWEGTHWRRJV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 26740 nM (pChEMBL 4.570000171661377)
Descriptors: MW 556.3, ALogP 5.73, HBA 6, HBD 0, PSA 52.6, QED 0.2
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3csc4ccccc34)CC2)c1
InChIKey: VQWVYUAACJVKFJ-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 625.78, ALogP 4.21, HBA 6, HBD 3, PSA 136.66, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)c1
InChIKey: UKDJOYOHJVUIJF-DGPALRBDSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 613.74, ALogP 3.93, HBA 6, HBD 4, PSA 154.68, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: PLHNGODJVSQPTC-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 563.68, ALogP 2.65, HBA 6, HBD 3, PSA 145.89, QED 0.27
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(c3ccccc3)CC2)c(C(C)C)c1
InChIKey: TULVKTALXJSDBV-YTTGMZPUSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 617.86, ALogP 5.58, HBA 5, HBD 3, PSA 119.59, QED 0.19
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: UBCLXFCVXPUWOM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 2747.89 nM (pChEMBL 5.559999942779541)
Descriptors: MW 322.37, ALogP 3.41, HBA 3, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): Cc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: OWIRKKBXTWOBCK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 33.04 nM (pChEMBL 7.480000019073486)
Descriptors: MW 306.37, ALogP 3.71, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): Nc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: YXNKLABYTKPQJO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 307.36, ALogP 2.98, HBA 3, HBD 4, PSA 95.83, QED 0.56
Compound (SMILES): O=C(NCc1cccc(Cl)c1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: LIKHRPJMIIDTOS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.79, ALogP 4.05, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: NBHRRTQAIWUZBO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 310.33, ALogP 3.54, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3ccnc(N)c3)cc2)c1
InChIKey: IFVYEXXVNRWBHH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 43.95 nM (pChEMBL 7.360000133514404)
Descriptors: MW 348.41, ALogP 3.66, HBA 4, HBD 3, PSA 89.27, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(C3=NC=NC4NC=CC34)cc2)c1
InChIKey: VXWKWVCSWMPYPN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 187.93 nM (pChEMBL 6.730000019073486)
Descriptors: MW 375.43, ALogP 2.91, HBA 5, HBD 3, PSA 87.11, QED 0.75
Compound (SMILES): COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)CCN(C)C)c1
InChIKey: BAHXPIWYZSSLOJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 7.998 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.56, ALogP 3.75, HBA 5, HBD 2, PSA 76.73, QED 0.53
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN(C)C
InChIKey: UAPCOCUFSXAQBI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.54, ALogP 4.08, HBA 5, HBD 2, PSA 82.72, QED 0.5
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1N(C)CCN(C)C
InChIKey: UHXMAFHSGZFOGZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.59, ALogP 4.14, HBA 5, HBD 2, PSA 76.73, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: ZBEBZCLXHQPVNZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 292.34, ALogP 3.4, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CNC(=O)N(C)c1ccc(-c2cn[nH]c2)cc1
InChIKey: VQBXEWOXSPQXCB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 230.27, ALogP 1.85, HBA 2, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): CNC(=O)N(CCO)c1ccc(-c2cn[nH]c2)cc1
InChIKey: RBBPVLPSAIZNMD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 260.3, ALogP 1.21, HBA 3, HBD 3, PSA 81.25, QED 0.77
Compound (SMILES): CNC(=O)N(CCN(C)C)c1ccc(-c2cn[nH]c2)cc1
InChIKey: DFANWVNYSIAHQW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 2984 nM (pChEMBL 5.53000020980835)
Descriptors: MW 287.37, ALogP 1.78, HBA 3, HBD 2, PSA 64.26, QED 0.88
Compound (SMILES): CNC(=O)N(CCCN(C)C)c1ccc(-c2cn[nH]c2)cc1
InChIKey: JFEOXRGEOATFAC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 3326.6 nM (pChEMBL 5.480000019073486)
Descriptors: MW 301.39, ALogP 2.17, HBA 3, HBD 2, PSA 64.26, QED 0.86
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)N(CCN(C)C)Cc1ccccc1
InChIKey: ATLICTBANQEVII-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.59, ALogP 3.61, HBA 5, HBD 2, PSA 76.73, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1)N1CCOCC1
InChIKey: BAQMOLTXMVSBBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 615.66, ALogP 5.58, HBA 7, HBD 2, PSA 113.34, QED 0.25
Compound (SMILES): O=C(c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1)N1CCCCC1
InChIKey: FMWZPFXDAGFGQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 613.69, ALogP 6.73, HBA 6, HBD 2, PSA 104.11, QED 0.22
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1
InChIKey: MLSPTYFHHLAAEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 559.65, ALogP 6.17, HBA 6, HBD 2, PSA 87.04, QED 0.24
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c1CO
InChIKey: CXNFFFGNHMIMLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 601.68, ALogP 5.94, HBA 7, HBD 2, PSA 96.27, QED 0.24
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)c1
InChIKey: CZXOUILJWNXLSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 573.63, ALogP 5.81, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): CC(=O)c1cc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cs1
InChIKey: PDOUUIMOCJLPBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 550.62, ALogP 6.37, HBA 7, HBD 2, PSA 100.87, QED 0.23
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4cc[nH]n4)cc23)c1CO
InChIKey: RSCGMICCVQPHLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 492.51, ALogP 4.83, HBA 6, HBD 3, PSA 112.48, QED 0.32
Compound (SMILES): Cn1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)n1
InChIKey: YFJJCCMQBJCZCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 506.54, ALogP 4.84, HBA 7, HBD 2, PSA 101.62, QED 0.35
Compound (SMILES): COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cn1
InChIKey: OBVIMDIPWWIJTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 533.56, ALogP 5.51, HBA 7, HBD 2, PSA 105.92, QED 0.29
Compound (SMILES): CN(C)C(=O)c1cc2c(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)ncnc2[nH]1
InChIKey: OMQIOKCPPZNPEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 497.53, ALogP 4.14, HBA 6, HBD 2, PSA 104.11, QED 0.38
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCCCC4)cc23)c1CO
InChIKey: ZMLIIERALLGDSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 506.58, ALogP 6.4, HBA 5, HBD 2, PSA 83.8, QED 0.29
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCSCC4)cc23)c1CO
InChIKey: JAYDNIWJCWDBNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 524.62, ALogP 5.96, HBA 6, HBD 2, PSA 83.8, QED 0.3
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCNCC4)cc23)c1CO
InChIKey: RWGQMHFNTTYPMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 507.57, ALogP 4.81, HBA 6, HBD 3, PSA 95.83, QED 0.32
Compound (SMILES): CN1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: QHMGDMJRYVRKIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 521.6, ALogP 5.16, HBA 6, HBD 2, PSA 87.04, QED 0.33
Compound (SMILES): CC(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: NTQCGSQPRMCNBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 549.61, ALogP 5.07, HBA 6, HBD 2, PSA 104.11, QED 0.32
Compound (SMILES): CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: XEYAFMKZYFQOMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 578.65, ALogP 5.21, HBA 6, HBD 2, PSA 107.35, QED 0.3
Compound (SMILES): O=C(N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1)N1CCOCC1
InChIKey: DMAUZCZUHODWQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 620.69, ALogP 4.98, HBA 7, HBD 2, PSA 116.58, QED 0.29