lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCN4CCCC4)n4ncc(C#N)c4n3)c2c1
InChIKey: VROBSOYWNQARKV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.5, ALogP 3.01, HBA 8, HBD 2, PSA 103.28, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1
InChIKey: LGAQZKSRZOPELW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.49, ALogP 2.87, HBA 8, HBD 2, PSA 103.28, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCCN4CCCC4)n4ncc(C#N)c4n3)c2c1
InChIKey: CBGDEHATHAAROF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.53, ALogP 3.4, HBA 8, HBD 2, PSA 103.28, QED 0.43
Compound (SMILES): CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: LEBFBYRNCKITGV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.43, ALogP 3.1, HBA 7, HBD 1, PSA 91.25, QED 0.58
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(-n3ccc4ccc(CO)cc43)nc12
InChIKey: UYYKRBTVNGXKAC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.38, ALogP 2.61, HBA 7, HBD 2, PSA 91.17, QED 0.59
Compound (SMILES): CS(=O)(=O)Cc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: PODHIPRCOHXUCL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.47, ALogP 2.66, HBA 8, HBD 1, PSA 105.08, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2C
InChIKey: QRFPAAIZIPRHSO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.43, ALogP 3.29, HBA 7, HBD 2, PSA 100.04, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: UZZGMJZTCZOSGC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.4, ALogP 3.28, HBA 6, HBD 3, PSA 110.9, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCO
InChIKey: KGMKLEHOPKHACL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 415.46, ALogP 2.75, HBA 8, HBD 3, PSA 120.27, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCCO
InChIKey: OAKYYFZNZIPXEQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 429.48, ALogP 3.14, HBA 8, HBD 3, PSA 120.27, QED 0.42
Compound (SMILES): COC(=O)CCn1cc(-c2cc(NC3CC3)n3ncc(C#N)c3n2)c2cc(NC(C)=O)ccc21
InChIKey: IBXUXSHNNSYWQC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 457.49, ALogP 3.32, HBA 9, HBD 2, PSA 126.34, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)O
InChIKey: FXZDYVDTIVZZCX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 443.47, ALogP 3.23, HBA 8, HBD 3, PSA 137.34, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)OC(CO)C1=O
InChIKey: ZNJYVLMQVAYAFG-LCUIJRPUSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 457.66, ALogP 6, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(C)c1)=C1C(=O)OC(CO)C1=O
InChIKey: OEECGLYZTWBFHW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(Cl)c1)=C1C(=O)OC(CO)C1=O
InChIKey: ZEJLCQTUIKYPOY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(F)c1)=C1C(=O)OC(CO)C1=O
InChIKey: GHNKILNIEXMJQB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(O)c1)=C1C(=O)OC(CO)C1=O
InChIKey: SJQLNZBCIVLZCU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(OC)c1)=C1C(=O)OC(CO)C1=O
InChIKey: JJTRQPFRSASSFK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)OC(CO)C1=O
InChIKey: WURFZCKCJCNQJQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(C)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: CYVQANHKEPNOJM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(Cl)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: YOAMEUWFKXXKAI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(F)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: YFJHTLXIJGZIKC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1N1CCCCC1)Oc1ccc(Br)cc1
InChIKey: FQNKFDKEWQCBDO-IAGOWNOFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophysiological assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.31, ALogP 4.33, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCC#CCN1CCC[C@@H]1CNC(=O)c1ccc2ncsc2c1
InChIKey: RUTJFDTXJCNTGK-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophysiological assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.45, ALogP 2.9, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CCC#CCN1CCC[C@H]1CNC(=O)c1ccc2ncsc2c1
InChIKey: RUTJFDTXJCNTGK-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophysiological assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.45, ALogP 2.9, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CC1CCCC1N1CC[C@H](NC(=O)c2ccc3ncsc3c2)C1
InChIKey: KDXUTZYWCBAXSE-UGWHAMFMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophysiological assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.47, ALogP 3.29, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(O)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: MNNMCDOZYMPKIW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(OC)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: GCVAIVIHGPRFBK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: OUEUCFSTVBXIEQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1C)=C1C(=O)OC(CO)C1=O
InChIKey: MXDGGQCDRJPWFE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1Cl)=C1C(=O)OC(CO)C1=O
InChIKey: LMHWQIYQRWPTSH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1F)=C1C(=O)OC(CO)C1=O
InChIKey: AHCPTFZLRYCIQU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1OC)=C1C(=O)OC(CO)C1=O
InChIKey: YKDAGORLJXJUPV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)OC(CO)C1=O
InChIKey: XYFKHXMRFZPURY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cnc2ccccc2n1
InChIKey: XUUMNYDGUHORQI-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 273.34, ALogP 2.12, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(Cl)cc(Cl)c1
InChIKey: OGYGRXXTPVHAFZ-BAQGIRSFSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of dynamin1-mediated endocytosis in human U2OS cells assessed as inhibition of Texas red-Tf uptake incubated for 30 mins prior to Texas red-Tf addition measured after 8 mins by receptor-mediated endocytosis assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 290.2, ALogP 3.48, HBA 3, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(OCCCN(C)C)cc2)SC1=S
InChIKey: IJWHNRNMKOWVPY-QINSGFPZSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of dynamin1-mediated endocytosis in human U2OS cells assessed as inhibition of Texas red-Tf uptake incubated for 30 mins prior to Texas red-Tf addition measured after 8 mins by receptor-mediated endocytosis assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.51, ALogP 3.24, HBA 5, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OCCCN(C)C)cc2)SC1=S
InChIKey: XSXKOIMDNZRKRL-SSZFMOIBSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of dynamin1-mediated endocytosis in human U2OS cells assessed as inhibition of Texas red-Tf uptake incubated for 30 mins prior to Texas red-Tf addition measured after 8 mins by receptor-mediated endocytosis assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 362.52, ALogP 3.4, HBA 5, HBD 0, PSA 32.78, QED 0.31
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: VQEGBPLWBGWJNY-UITAMQMPSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.24, ALogP 2.73, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2csc3ccc(Cl)cc23)SC1=S
InChIKey: MLUFAPWPCYDSJX-JYOAFUTRSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of dynamin1-mediated endocytosis in human U2OS cells assessed as inhibition of Texas red-Tf uptake incubated for 30 mins prior to Texas red-Tf addition measured after 8 mins by receptor-mediated endocytosis assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.88, ALogP 3.84, HBA 5, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CN(c3ccccc3)C2)C1c1ccccc1
InChIKey: CPUFPLQEEWPFPE-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as inhibition of 3[H]-D-Aspartate uptake after 6 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2.84, HBA 5, HBD 1, PSA 79.35, QED 0.91
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CN(Cc3ccccc3)C2)C1c1ccccc1
InChIKey: RNOTZWPIQLEUBN-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as inhibition of 3[H]-D-Aspartate uptake after 6 mins by scintillation counting method
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 357.41, ALogP 2.83, HBA 5, HBD 1, PSA 79.35, QED 0.91
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CN(C(=O)c3ccccc3)C2)C1c1ccccc1
InChIKey: LUTHMPIDKXKDPE-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as inhibition of 3[H]-D-Aspartate uptake after 6 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 2.47, HBA 5, HBD 1, PSA 96.42, QED 0.87
Compound (SMILES): C[C@@H](c1ccccc1)N1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccccc1
InChIKey: CEQKYQRKQFTTBN-YCRPNKLZSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as inhibition of 3[H]-D-Aspartate uptake after 6 mins by scintillation counting method
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 371.44, ALogP 3.39, HBA 5, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): C[C@H](c1ccccc1)N1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccccc1
InChIKey: CEQKYQRKQFTTBN-QVKFZJNVSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as inhibition of 3[H]-D-Aspartate uptake after 6 mins by scintillation counting method
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 371.44, ALogP 3.39, HBA 5, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): COc1ccccc1-c1cccn2nc(N)nc12
InChIKey: ZWFPVUBQZQFVFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 2132 nM (pChEMBL 5.670000076293945)
Descriptors: MW 240.27, ALogP 1.99, HBA 5, HBD 1, PSA 65.44, QED 0.74
Compound (SMILES): Nc1nc2c(-c3cccnc3)cccn2n1
InChIKey: WRFIDIKMEQWQMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.23, ALogP 1.37, HBA 5, HBD 1, PSA 69.1, QED 0.66
Compound (SMILES): COc1ccc(-c2cccn3nc(N)nc23)cn1
InChIKey: ZAKFPSAFWOHCKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 2874 nM (pChEMBL 5.539999961853027)
Descriptors: MW 241.25, ALogP 1.38, HBA 6, HBD 1, PSA 78.33, QED 0.73
Compound (SMILES): Nc1nc2c(-c3ccncc3)cccn2n1
InChIKey: RTIGNTBNXXAABX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 211.23, ALogP 1.37, HBA 5, HBD 1, PSA 69.1, QED 0.66
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccn3nc(N)nc23)c1
InChIKey: XEEVJRWLNSZSAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 288.33, ALogP 1.38, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(N)nc23)cc1
InChIKey: WDNUVLHOFJIDRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 288.33, ALogP 1.38, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): Nc1nc2c(-c3ccc(C(F)(F)F)cc3)cccn2n1
InChIKey: IXXXZKAKULPJHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 278.24, ALogP 3, HBA 4, HBD 1, PSA 56.21, QED 0.74
Compound (SMILES): COc1ccccc1-c1cccn2nc(Nc3ccccc3)nc12
InChIKey: HBCGXHDDFKAZGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 316.36, ALogP 4.15, HBA 5, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccn3nc(Nc4ccccc4)nc23)c1
InChIKey: WDNHLKQUQTYIIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.43, ALogP 3.54, HBA 6, HBD 1, PSA 76.36, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccccc4)nc23)cc1
InChIKey: XLCDCOGTVWLGOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 364.43, ALogP 3.54, HBA 6, HBD 1, PSA 76.36, QED 0.6
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1
InChIKey: FTQMDBNOBLWTEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): COc1cccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)c1
InChIKey: TYNLXQIQTDHRRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: JQINQDGMMPSNCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(S(C)(=O)=O)c4)nc23)cc1
InChIKey: HNQDVIYDZGTLTL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 693.36 nM (pChEMBL 6.159999847412109)
Descriptors: MW 442.52, ALogP 2.95, HBA 8, HBD 1, PSA 110.5, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: WSPIZPODLJKULH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 442.52, ALogP 2.95, HBA 8, HBD 1, PSA 110.5, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCOCC5)c4)nc23)cc1
InChIKey: KCFIWVSFAVCRGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1
InChIKey: UUVZHZJBZYONMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIKey: OJYGBLKQPJSZIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(Cc2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: YWMLURLUTWNCDX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 476.61, ALogP 3.29, HBA 8, HBD 1, PSA 82.84, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(CN5CCS(=O)(=O)CC5)c4)nc23)cc1
InChIKey: XHYSVEHSAPSKSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 511.63, ALogP 2.77, HBA 9, HBD 1, PSA 113.74, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCC(N6CCOCC6)CC5)c4)nc23)cc1
InChIKey: GYQHHRDRGBGZKH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1178.1 nM (pChEMBL 5.929999828338623)
Descriptors: MW 532.67, ALogP 3.84, HBA 9, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): CN1CCN(C2CCN(c3cccc(Nc4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)c3)CC2)CC1
InChIKey: AOZVGWQFXBDXCF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2385.2 nM (pChEMBL 5.619999885559082)
Descriptors: MW 545.71, ALogP 3.76, HBA 9, HBD 1, PSA 86.08, QED 0.39
Compound (SMILES): CN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: QVEWCURGCSBRER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.59, ALogP 4.35, HBA 7, HBD 1, PSA 79.6, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)cc1
InChIKey: ZTWLETHVLGNRKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 490.63, ALogP 4.07, HBA 8, HBD 1, PSA 82.84, QED 0.44
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1
InChIKey: QYLHIQHJHCIUAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 452.48, ALogP 4.91, HBA 6, HBD 1, PSA 48.7, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)c2)CC1
InChIKey: DRBLSGJGTGHHCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.48, ALogP 4.03, HBA 6, HBD 1, PSA 48.7, QED 0.56
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(P(C)(C)=O)cc5)cccn4n3)c2)CC1
InChIKey: NIPWBXDGHVSIOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.52, ALogP 4.14, HBA 7, HBD 1, PSA 65.77, QED 0.45
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](c3ccccc3)[C@H]21
InChIKey: SEVLDDAIFKZMCD-OYTPZHDJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 364.53, ALogP 3.81, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]21
InChIKey: SEVLDDAIFKZMCD-JTKSJCOOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 364.53, ALogP 3.81, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): OC[C@H]1[C@H]2CN(Cc3ccccc3)[C@H](c3ccccc3)[C@H]2[C@@H]1N1CCCC1
InChIKey: RSLYNHHGHMPLKL-OYTPZHDJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 362.52, ALogP 3.56, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): OC[C@@H]1[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]2[C@H]1N1CCCC1
InChIKey: RSLYNHHGHMPLKL-JTKSJCOOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 362.52, ALogP 3.56, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](C)[C@H]21
InChIKey: QGKCXGBLQBZVNB-IQZDNPOKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.46, ALogP 2.46, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](C)[C@@H]21
InChIKey: QGKCXGBLQBZVNB-UJCHZGTJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.46, ALogP 2.46, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): C[C@@H]1[C@@H]2[C@H](CN1Cc1ccccc1)[C@H](CO)[C@H]2N1CCCC1
InChIKey: YKCXNSAIVWHWKR-IQZDNPOKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.45, ALogP 2.21, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@H]1[C@H]2[C@@H](CN1Cc1ccccc1)[C@@H](CO)[C@@H]2N1CCCC1
InChIKey: YKCXNSAIVWHWKR-UJCHZGTJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.45, ALogP 2.21, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]21
InChIKey: SHPCAECDGCBRNC-OYTPZHDJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 443.43, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]21
InChIKey: SHPCAECDGCBRNC-JTKSJCOOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.43, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](c3ccccn3)[C@H]21
InChIKey: YXLCOBLTAWMMRS-ZDRNMDQLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.52, ALogP 3.2, HBA 4, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccn3)[C@@H]21
InChIKey: YXLCOBLTAWMMRS-HUMDQVGNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.52, ALogP 3.2, HBA 4, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): OC[C@H]1[C@H]2CN(Cc3ccccc3)[C@H](c3ccccc3)[C@H]2[C@@H]1N1CCCCC1
InChIKey: ZYXIICVCCTVXCC-ZLOLNMDISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 376.54, ALogP 3.95, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): OC[C@@H]1[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]2[C@H]1N1CCCCC1
InChIKey: ZYXIICVCCTVXCC-QVXKZJQXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 376.54, ALogP 3.95, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
InChIKey: NPUVRWFJDAPMIA-BDPKFFACSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 dimer DNA binding activity in human U251MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.46, ALogP 2.46, HBA 8, HBD 1, PSA 108.36, QED 0.42
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
InChIKey: CIBBPLMBWXKCDP-RRPNGBMBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 dimer DNA binding activity in human U251MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 434.49, ALogP 3.12, HBA 8, HBD 0, PSA 97.36, QED 0.37
Compound (SMILES): O=C(O)c1coc2ccc(OCc3cccc(Br)c3)cc2c1=O
InChIKey: WQEAVRFDDFXXQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 375.17, ALogP 3.83, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): O=Cc1coc2ccc(OCc3cccc(Br)c3)cc2c1=O
InChIKey: HLVJIDKGASLPIU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 359.17, ALogP 3.95, HBA 4, HBD 0, PSA 56.51, QED 0.66
Compound (SMILES): COC(=O)c1coc2ccc(OCc3cccc(Br)c3)cc2c1=O
InChIKey: BXKICCICVDQHRH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 389.2, ALogP 3.92, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CC(=O)c1c(O)cccc1OCc1cccc(Br)c1
InChIKey: OBYULQUJRBRNQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)c1c(O)cccc1OCc1ccc(Br)cc1
InChIKey: RUBLCFRHGQTMRM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)c1cc(OCc2cccc(Br)c2)ccc1O
InChIKey: FKIPCCAXEIPAQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)c1cc(OCc2ccc(Br)cc2)ccc1O
InChIKey: WJKQZTXSEIYYFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(Br)c2)cc1O
InChIKey: KWTLOPBWGVZIHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(Br)cc2)cc1O
InChIKey: OAXATZGCTRXLHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=c1ccoc2cccc(OCc3ccccc3)c12
InChIKey: UTBWUZPIMJPLAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=c1ccoc2cccc(OCc3ccc(Br)cc3)c12
InChIKey: DCTUFQYGQXNTDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.17, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=C1CC(O)Oc2ccc(OCc3cccc(Br)c3)cc21
InChIKey: IRFCHHBCICASSA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 349.18, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): O=C1CC(O)Oc2cccc(OCc3ccc(Br)cc3)c21
InChIKey: OCLVHMIYIIEXHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.18, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccc(F)cc21
InChIKey: TYYKJAASQGXIHN-MDWZMJQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.34, ALogP 1.86, HBA 3, HBD 2, PSA 50.41, QED 0.59
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccc(Br)cc21
InChIKey: LKVHNQCLMDNZFP-MDWZMJQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.25, ALogP 2.48, HBA 3, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): NC(=S)N/N=C1\CCSc2cc(F)c(F)cc21
InChIKey: ZZBPBPQRJFCQGP-RIYZIHGNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.33, ALogP 2, HBA 3, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): NC(=S)N/N=C1\CCSc2c(F)cc(F)cc21
InChIKey: HFBAOOYRUHUXKJ-RIYZIHGNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.33, ALogP 2, HBA 3, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): NC(=S)N/N=C1\CCSc2c(Br)cc(F)cc21
InChIKey: KNSSHRJTGIFFNE-RIYZIHGNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.24, ALogP 2.62, HBA 3, HBD 2, PSA 50.41, QED 0.61