lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(C)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: FOIUHMWZDCXFLU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.55, ALogP 3.51, HBA 6, HBD 0, PSA 65.8, QED 0.62
Compound (SMILES): COc1cc(C(C)(C)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: ROHVZQDYFDDREK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.58, ALogP 3.68, HBA 6, HBD 0, PSA 65.8, QED 0.6
Compound (SMILES): COc1cc(C(O)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: FIUWMNITVWJXRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 435.52, ALogP 2.44, HBA 7, HBD 1, PSA 86.03, QED 0.67
Compound (SMILES): COc1cc(C(O)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QKYVACPTDUSMRG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 436.51, ALogP 1.83, HBA 8, HBD 1, PSA 98.92, QED 0.66
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: LEMRFTMHRMUKQX-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.49, ALogP 1.32, HBA 8, HBD 2, PSA 109.92, QED 0.67
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(C[C@@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: LEMRFTMHRMUKQX-FCHUYYIVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 422.49, ALogP 1.32, HBA 8, HBD 2, PSA 109.92, QED 0.67
Compound (SMILES): COc1cc([C@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-FCHUYYIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): COc1cc([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-VXKWHMMOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): COc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: QADORNQEUSGQKZ-WCSIJFPASA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 451.52, ALogP 1.93, HBA 8, HBD 2, PSA 106.26, QED 0.62
Compound (SMILES): COc1nc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: BVBYURDHTLBZGE-HMTLIYDFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): Cc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: KZRHLRULVTWQQF-NQCNTLBGSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 436.51, ALogP 1.63, HBA 8, HBD 2, PSA 109.92, QED 0.66
Compound (SMILES): Cc1nc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: XMDRMFODQNHFJV-NQCNTLBGSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.51, ALogP 1.63, HBA 8, HBD 2, PSA 109.92, QED 0.66
Compound (SMILES): COc1cc(/C=C/CSSC/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: TWZJPOABNAENHF-GGWOSOGESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 57890 nM (pChEMBL 4.239999771118164)
Descriptors: MW 390.53, ALogP 5.22, HBA 6, HBD 2, PSA 58.92, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)SSC(=O)/C=C/c1ccc(F)cc1
InChIKey: JNXPVKMAHRGSFE-YDWXAUTNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 32410 nM (pChEMBL 4.489999771118164)
Descriptors: MW 362.42, ALogP 5.13, HBA 4, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)SSC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: SQAJINHFGYGTSJ-YDWXAUTNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 35620 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.33, ALogP 6.15, HBA 4, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)SSC(=O)/C=C/c1cccc(Br)c1
InChIKey: FSVPCKLJSBIUIQ-FIFLTTCUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 38740 nM (pChEMBL 4.409999847412109)
Descriptors: MW 484.23, ALogP 6.37, HBA 4, HBD 0, PSA 34.14, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)SSC(=O)/C=C/c1ccc(Br)cc1
InChIKey: FNWVCPXSZNWNBL-YDWXAUTNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 37180 nM (pChEMBL 4.429999828338623)
Descriptors: MW 484.23, ALogP 6.37, HBA 4, HBD 0, PSA 34.14, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)SSC(=O)/C=C/c1ccc(O)cc1
InChIKey: VTABEVNFTDQSMB-YDWXAUTNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 24540 nM (pChEMBL 4.610000133514404)
Descriptors: MW 358.44, ALogP 4.26, HBA 6, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: JECWTCZKSSSWEB-FNCQTZNRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 15980 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.49, ALogP 4.87, HBA 6, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: CYGXBVOSCODRDJ-MKICQXMISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 446.55, ALogP 4.88, HBA 8, HBD 0, PSA 71.06, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: KWJUSVLCZZDHLD-NXZHAISVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 418.49, ALogP 4.28, HBA 8, HBD 2, PSA 93.06, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: ZHKHUQVGYHWMLJ-MKICQXMISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 14890 nM (pChEMBL 4.829999923706055)
Descriptors: MW 446.55, ALogP 4.88, HBA 8, HBD 0, PSA 71.06, QED 0.42
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: IBNJJBGOQUDBKY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation counting
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.37, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2[nH]1
InChIKey: OXADJUSYVLITBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation counting
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.52, ALogP 4.24, HBA 2, HBD 2, PSA 48.13, QED 0.61
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: XEQQTZYAFZACLX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.5, ALogP 4.51, HBA 3, HBD 1, PSA 45.48, QED 0.62
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: PWJHFYJVKXVMET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation counting
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.57, ALogP 4.98, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: MRCYIBGVKYPKAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 412.58, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: WMWWIRQFIVCLLM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 495.49, ALogP 6.59, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: XFUBYPOXEIGKQC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation counting
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 386.54, ALogP 4.91, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc2cc(Br)ccc2c1
InChIKey: DNULEDAKWYIMHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation counting
Measurement: IC50 = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 465.44, ALogP 5.68, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): COc1ccc2cc(C(=O)NCCCN3CCC(Cc4ccccc4)CC3)ccc2c1
InChIKey: BJTGZJWWRAYVMS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation counting
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 416.57, ALogP 4.92, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Nc1ncc(-c2cnn(CC(=O)N3CCCCC3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: BAIGINCNHVLOGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 509.64, ALogP 6.21, HBA 7, HBD 1, PSA 86.27, QED 0.29
Compound (SMILES): Nc1ncc(-c2cnn(CC(=O)N3CCOCC3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: GFOIQLNLIWYHQN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 1 hr by ELISA based assay
Measurement: IC50 = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 511.61, ALogP 5.06, HBA 8, HBD 1, PSA 95.5, QED 0.34
Compound (SMILES): Nc1ncc(-c2cnn(C3CCCNC3=O)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: WQBLUMQSXZOTJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.58, ALogP 5.65, HBA 7, HBD 2, PSA 95.06, QED 0.34
Compound (SMILES): CC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: XTDVBIQBXDJOAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 440.53, ALogP 5.79, HBA 7, HBD 1, PSA 83.03, QED 0.36
Compound (SMILES): C#CCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: AIJJEYUTVNTQLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 422.51, ALogP 5.83, HBA 6, HBD 1, PSA 65.96, QED 0.36
Compound (SMILES): CNC(=O)CCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: OILGZKVLXFRJIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 469.57, ALogP 5.34, HBA 7, HBD 2, PSA 95.06, QED 0.34
Compound (SMILES): CS(=O)(=O)OC1CCCN(C(=O)CCn2cc(-c3cnc(N)c4c(-c5ccc(Oc6ccccc6)cc5)csc34)cn2)C1
InChIKey: XPADIUFBPVAQAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 617.75, ALogP 5.56, HBA 10, HBD 1, PSA 129.64, QED 0.21
Compound (SMILES): Nc1ncc(-c2cnn(CCC(=O)O)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: HJXVHUFOCTVABX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.53, ALogP 5.68, HBA 7, HBD 2, PSA 103.26, QED 0.33
Compound (SMILES): C=CC(=O)NCCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: RKIFAARLAPFAHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 481.58, ALogP 5.5, HBA 7, HBD 2, PSA 95.06, QED 0.29
Compound (SMILES): C=CC(=O)n1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: MAORGKOFKSYRNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1687 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.51, ALogP 6.03, HBA 7, HBD 1, PSA 83.03, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1C=C(c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)CCC1
InChIKey: CBLSJYHCVZFZDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 2867 nM (pChEMBL 5.539999961853027)
Descriptors: MW 499.64, ALogP 7.71, HBA 6, HBD 1, PSA 77.68, QED 0.31
Compound (SMILES): Nc1ncc(C2=CNCCC2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: GYUYPXOPUOLPSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 3601 nM (pChEMBL 5.440000057220459)
Descriptors: MW 399.52, ALogP 6.06, HBA 5, HBD 2, PSA 60.17, QED 0.44
Compound (SMILES): Cc1cc(C#N)cnc1C(O)CN1CCN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC1
InChIKey: XVHBSQZSXHVVKZ-HMTLIYDFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 436.51, ALogP 1.63, HBA 8, HBD 2, PSA 109.92, QED 0.66
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(CC(O)c3ncc(C#N)cc3Cl)CC2)ccc2c1COC2=O
InChIKey: TZVGCXFECRFDTR-BGERDNNASA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.93, ALogP 1.97, HBA 8, HBD 2, PSA 109.92, QED 0.63
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(CC(O)c3cc(C4CC4)c(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: SSEYFNCMPYATLA-SKCDSABHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.55, ALogP 2.19, HBA 8, HBD 2, PSA 109.92, QED 0.6
Compound (SMILES): COc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)nc(C)c1C#N
InChIKey: SJKMQTMFLAKEIX-NQCNTLBGSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.54, ALogP 1.63, HBA 9, HBD 2, PSA 119.15, QED 0.59
Compound (SMILES): CCOc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: CAQVSEXEZMCYJR-NQCNTLBGSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 466.54, ALogP 1.72, HBA 9, HBD 2, PSA 119.15, QED 0.56
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(CC(O)c3cc(C(F)(F)F)c(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: UZMFXSVETZYGHA-HMTLIYDFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 490.48, ALogP 2.34, HBA 8, HBD 2, PSA 109.92, QED 0.59
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-XEDFETBMSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): Cc1c([C@H](O)CN2CCN(C[C@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: LEMRFTMHRMUKQX-YADHBBJMSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 1.32, HBA 8, HBD 2, PSA 109.92, QED 0.67
Compound (SMILES): Cc1c([C@H](O)CN2CCN(C[C@@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: LEMRFTMHRMUKQX-FGZHOGPDSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 1.32, HBA 8, HBD 2, PSA 109.92, QED 0.67
Compound (SMILES): CCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: QINHVPXTCNLQAU-RUZZFIIFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q28309
Assay: Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.96, ALogP 1.4, HBA 9, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: CPDWVNNYXONUCC-YWNJHDJRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q28309
Assay: Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 486.99, ALogP 1.79, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): CCCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: AQICAVVSPZOFNC-VYYPKGNMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 501.01, ALogP 2.18, HBA 9, HBD 4, PSA 125.19, QED 0.3
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C)C)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZZKYCXDDFGDRLG-YWNJHDJRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 486.99, ALogP 1.79, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: RAFCTIJDYDBMIG-YWNJHDJRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 484.97, ALogP 1.54, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: YDOKJMSQIQAPID-VYYPKGNMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 499, ALogP 1.93, HBA 9, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC4CC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: SKIVTDUDCHYPDY-VYYPKGNMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499, ALogP 1.79, HBA 9, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC4CCC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: NWASDXLELXICHM-BONGUKEGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.02, ALogP 2.18, HBA 9, HBD 4, PSA 125.19, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)cc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: DVEWTVCBLKZYMV-NEWQXWLQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q28309
Assay: Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.94, ALogP 1.62, HBA 8, HBD 4, PSA 112.3, QED 0.44
Compound (SMILES): CCNc1cc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: DTTFXWQRYRYGNI-RQEHDQILSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of cAMP production
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 471.97, ALogP 2.01, HBA 8, HBD 4, PSA 112.3, QED 0.43
Compound (SMILES): CCCNc1cc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: GIRNPZMJVDKGMF-UXUGMQHLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 486, ALogP 2.4, HBA 8, HBD 4, PSA 112.3, QED 0.41
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4)cc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: ATXRZGVYMWHPDJ-UXUGMQHLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 483.98, ALogP 2.15, HBA 8, HBD 4, PSA 112.3, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: AGWMCSVUOOBINU-YLPMWNLDSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 501.96, ALogP 0.86, HBA 12, HBD 4, PSA 155.9, QED 0.31
Compound (SMILES): CCNc1nc(-n2cc(-c3ccc(Cl)s3)nn2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: NVZSOQBQZXXOME-ZSUDJIDQSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 515.99, ALogP 1.25, HBA 12, HBD 4, PSA 155.9, QED 0.3
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC4CC4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: XVUQJMZGDBLFHF-LPWMEBHJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 542.03, ALogP 1.64, HBA 12, HBD 4, PSA 155.9, QED 0.27
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC4CCC4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: VKNKIASVBQOFDY-HWMDPKOESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 556.05, ALogP 2.03, HBA 12, HBD 4, PSA 155.9, QED 0.27
Compound (SMILES): CCCNc1cc(-n2cc(-c3ccc(Cl)s3)nn2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: DDVCTYWOXDUZLX-MBTDWPLKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.03, ALogP 2.24, HBA 11, HBD 4, PSA 143.01, QED 0.29
Compound (SMILES): COc1ccn2nc(C)c(C(=O)NCc3ccc(N4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)c2c1
InChIKey: HQECXZKIRDUGLC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in human HEK293 cells by manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.57, ALogP 5.86, HBA 6, HBD 1, PSA 68.1, QED 0.32
Compound (SMILES): CC1=CC(c2ccccc2[N+](=O)[O-])NC(=S)N1
InChIKey: XWBDLWZCHDMKEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental cotyledons COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition after 20 mins by competitive PGE2 EIA method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 249.29, ALogP 2.02, HBA 3, HBD 2, PSA 67.2, QED 0.48
Compound (SMILES): CNC(=O)CN1C=C(c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)CCC1
InChIKey: SIUADMSHNDIPKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 455.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 470.6, ALogP 5.52, HBA 6, HBD 2, PSA 80.48, QED 0.39
Compound (SMILES): C=CC(=O)N1C=C(c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)CCC1
InChIKey: UUHYHPNLDMTDLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 342.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.57, ALogP 6.49, HBA 5, HBD 1, PSA 68.45, QED 0.35
Compound (SMILES): Nc1ncc(C2CCCNC2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: RDJIJUZNOVAKEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.54, ALogP 5.8, HBA 5, HBD 2, PSA 60.17, QED 0.45
Compound (SMILES): C=CC(=O)N1CCCC(c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)C1
InChIKey: CKMWOMWBWMWMAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 455.58, ALogP 6.23, HBA 5, HBD 1, PSA 68.45, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)CC1
InChIKey: BVNYKEYPZXOOEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 499.64, ALogP 7.36, HBA 6, HBD 1, PSA 77.68, QED 0.32
Compound (SMILES): Nc1ncc(C2=CCNCC2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: DOLRNMIQVQCIAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 853.9 nM (pChEMBL 6.070000171661377)
Descriptors: MW 399.52, ALogP 5.71, HBA 5, HBD 2, PSA 60.17, QED 0.46
Compound (SMILES): C=CC(=O)N1CC=C(c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)CC1
InChIKey: UFYXLOMOBZMQDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 183.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 453.57, ALogP 6.14, HBA 5, HBD 1, PSA 68.45, QED 0.37
Compound (SMILES): Nc1ncc(C2CCNCC2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: RIAZFKVGASTEOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.54, ALogP 5.8, HBA 5, HBD 2, PSA 60.17, QED 0.45
Compound (SMILES): COc1nn(Cc2ccc3ccccc3c2)c(=O)o1
InChIKey: PBPFQWRJICHXDA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in COS7 cell membranes pre-incubated for 10 mins before [3H]-AEA substrate addition by liquid scintillation counting
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.72
Compound (SMILES): COc1nn(Cc2cccc(N)c2)c(=O)o1
InChIKey: QGFPZGVBASJTKW-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in glycerol production from 1-AG hydrolysis pre-incubated for 30 mins before 1-AG substrate addition and measured 90 mins post substrate addition by fluorescence method
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 221.22, ALogP 0.48, HBA 6, HBD 1, PSA 83.28, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)O)cc1OC(C)=O
InChIKey: ZDIYGBWFISUTHI-GQCTYLIASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.23, ALogP 1.63, HBA 5, HBD 1, PSA 89.9, QED 0.5
Compound (SMILES): C#CCCOC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: RVLQODIVTXFDKD-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 316.31, ALogP 2.12, HBA 6, HBD 0, PSA 78.9, QED 0.26
Compound (SMILES): C#CCCCCOC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: AOWYTXJHVAPHCD-PKNBQFBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 344.36, ALogP 2.9, HBA 6, HBD 0, PSA 78.9, QED 0.24
Compound (SMILES): C#CCCCCCOC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: JVEQWEQDVCSQIP-ZRDIBKRKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 358.39, ALogP 3.29, HBA 6, HBD 0, PSA 78.9, QED 0.22
Compound (SMILES): C#CCCCCCCCCOC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: OUSGGHVJIJZOQD-FYWRMAATSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.47, ALogP 4.46, HBA 6, HBD 0, PSA 78.9, QED 0.17
Compound (SMILES): C#CCCNC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: CHTAKXOCKIGYBD-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.33, ALogP 1.69, HBA 5, HBD 1, PSA 81.7, QED 0.28
Compound (SMILES): C#CCCOC(=O)/C=C/c1ccc(F)c(F)c1
InChIKey: SAOCVLNXKFKYTI-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.22, ALogP 2.54, HBA 2, HBD 0, PSA 26.3, QED 0.35
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)CCCN=[N+]=[N-])cc1OC(C)=O
InChIKey: CVHVTXBWUBNAHF-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.33, ALogP 3.21, HBA 6, HBD 0, PSA 118.43, QED 0.14
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCc2cnnn2CCCO)cc1OC(C)=O
InChIKey: AORXRFHQIXRDQN-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 1.31, HBA 10, HBD 1, PSA 129.84, QED 0.35
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCCCc2cnnn2CCCO)cc1OC(C)=O
InChIKey: MSFSGUCOJFOZCF-CSKARUKUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.47, ALogP 2.09, HBA 10, HBD 1, PSA 129.84, QED 0.23
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCCCCc2cnnn2CCCO)cc1OC(C)=O
InChIKey: BHVNKPFNLGYRLV-PKNBQFBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 459.5, ALogP 2.48, HBA 10, HBD 1, PSA 129.84, QED 0.21
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCCCCCCCc2cnnn2CCCO)cc1OC(C)=O
InChIKey: CAVBFQXQFHVKJH-WYMLVPIESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.58, ALogP 3.65, HBA 10, HBD 1, PSA 129.84, QED 0.16
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NCCc2cnnn2CCCO)cc1OC(C)=O
InChIKey: VTSIBWZHYQXYLR-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.43, ALogP 0.88, HBA 9, HBD 2, PSA 132.64, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)OCCc1cnnn1CCCO
InChIKey: WZTVFTFKSFGMGG-HWKANZROSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.33, ALogP 1.74, HBA 6, HBD 1, PSA 77.24, QED 0.59
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCCn2cc(CCO)nn2)cc1OC(C)=O
InChIKey: KWVYOIBFLOAUJY-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 1.31, HBA 10, HBD 1, PSA 129.84, QED 0.26
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCCn2cc(CCOC(=O)/C=C/c3ccc(OC(C)=O)c(OC(C)=O)c3)nn2)cc1OC(C)=O
InChIKey: MVKNBFLZWBYQET-QHKWOANTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 663.64, ALogP 3.43, HBA 15, HBD 0, PSA 188.51, QED 0.1
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCc2cnnn2CCCOC(=O)C2(C)CCc3c(C)c(OC(C)=O)c(C)c(C)c3O2)cc1OC(C)=O
InChIKey: CECUNZDQMSGENY-ZRDIBKRKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 691.73, ALogP 4.5, HBA 14, HBD 0, PSA 171.44, QED 0.11
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)OCCCN=[N+]=[N-])O2
InChIKey: MVIBUBGYZVKHCP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins before arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 375.43, ALogP 3.86, HBA 6, HBD 0, PSA 110.59, QED 0.19
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(OC)c2)cc1
InChIKey: AQAKRWFRWHZVCZ-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)C4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: ZOHJVLKORVKWSJ-ROMRHYSTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 475.08, ALogP 7.42, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): Cc1ccc(Cn2cc(CN[C@@H]3C(C)(C)C4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: ZAYMBAYTVPPQET-SQBNHKKPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.09, ALogP 7.78, HBA 2, HBD 1, PSA 16.96, QED 0.4
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@@H]3CC4CC[C@@]3(C)C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: HSOUOLCAXCYNOZ-HLJLCESISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 475.08, ALogP 7.42, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: ULNOOIPBDISLSP-GAIMPSMFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.08, ALogP 7.27, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NC[C@@H]3CCC4C[C@@H]3C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: YJOBSOWAXPPJPA-RRLIAEKXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.08, ALogP 7.28, HBA 2, HBD 1, PSA 34.03, QED 0.4