lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: PWJHFYJVKXVMET-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation counting
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation counting
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation counting
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation counting
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation counting
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.57, ALogP 4.92, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Nc1ncc(-c2cnn(CC(=O)N3CCOCC3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: GFOIQLNLIWYHQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) after 1 hr by ELISA based assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 511.61, ALogP 5.06, HBA 8, HBD 1, PSA 95.5, QED 0.34
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 = 130 nM (pChEMBL 6.889999866485596)
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 = 500 nM (pChEMBL 6.300000190734863)
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 = 46 nM (pChEMBL 7.340000152587891)
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 = 130 nM (pChEMBL 6.889999866485596)
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 = 29 nM (pChEMBL 7.539999961853027)
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 = 850 nM (pChEMBL 6.070000171661377)
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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
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), Mus musculus
UniProt: Q61618
Assay: Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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), Mus musculus
UniProt: Q61618
Assay: Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
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(NC)cc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: DVEWTVCBLKZYMV-NEWQXWLQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor expressed in CHO cell membranes
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
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(NC)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: AGWMCSVUOOBINU-YLPMWNLDSA-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 = 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: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 9.64 nM (pChEMBL 8.020000457763672)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor expressed in CHO cell membranes
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor expressed in CHO cell membranes
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 556.05, ALogP 2.03, HBA 12, HBD 4, PSA 155.9, QED 0.27
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 = 3981.07 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 = 216 nM (pChEMBL 6.670000076293945)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and 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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and 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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and 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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and 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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidonic acid substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 1396 nM (pChEMBL 5.860000133514404)
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 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 = 5.7 nM (pChEMBL 8.239999771118164)
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]3CC4CC[C@@]3(C)C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: HSOUOLCAXCYNOZ-HLJLCESISA-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 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 475.08, ALogP 7.42, 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 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 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 475.08, ALogP 7.28, HBA 2, HBD 1, PSA 34.03, QED 0.4
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: HPVKFMJMYJDNHE-UHFFFAOYSA-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 473.06, ALogP 7.17, HBA 2, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: YNUCTIKDGMNEIK-UHFFFAOYSA-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 487.09, ALogP 7.42, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: UXOFABYNPQNTAF-OEQAEZTDSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.09, ALogP 7.66, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@H](C)C3CCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: RQUJDHMEYAJNQY-OAQYLSRUSA-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 449.04, ALogP 7.17, HBA 2, HBD 1, PSA 34.03, QED 0.43
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NC3CCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: COBKXVUAUIDLMI-UHFFFAOYSA-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 420.98, ALogP 6.54, HBA 2, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N3CCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: RZSULJZVDIXTMO-UHFFFAOYSA-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 406.96, ALogP 6.1, HBA 2, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: XGCXGZFEDZXWKK-UHFFFAOYSA-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 = 1707 nM (pChEMBL 5.769999980926514)
Descriptors: MW 518.49, ALogP 7.09, HBA 3, HBD 0, PSA 28.48, QED 0.28
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NN3CCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: VMAGXTDYDZLRPW-UHFFFAOYSA-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 407.95, ALogP 5.21, HBA 3, HBD 1, PSA 37.27, QED 0.63
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NN3CCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: HCANBHDXWIUIDF-UHFFFAOYSA-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 421.97, ALogP 5.6, HBA 3, HBD 1, PSA 37.27, QED 0.58
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NN3CCCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: MSMZCNLUFBKVAO-UHFFFAOYSA-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 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 436, ALogP 5.99, HBA 3, HBD 1, PSA 37.27, QED 0.53
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)Nc3cccc4ccccc34)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: CFBCITLIPCNBOS-UHFFFAOYSA-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 465, ALogP 7.88, HBA 2, HBD 1, PSA 34.03, QED 0.28
Compound (SMILES): Cc1ccc(Cn2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: DCFVTADSSVUZAM-UHFFFAOYSA-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 504.51, ALogP 7.45, HBA 3, HBD 0, PSA 11.41, QED 0.27
Compound (SMILES): Cc1ccc(Cn2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: VVUWIOCZJUFILS-UHFFFAOYSA-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 538.95, ALogP 8.1, HBA 3, HBD 0, PSA 11.41, QED 0.25
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)C4CC[C@@]3(C)C4)c3c2-c2ccc(Cl)c(C)c2C3)cc1
InChIKey: YSFWVUDJACXIRG-VEBGKWJASA-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 487.09, ALogP 7.32, HBA 2, HBD 1, PSA 34.03, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@@H]2C=C(CO)[C@@H]3C[C@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-BHIFYINESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: cAMP Assay: Cells were seeded at a density of 10,000 cells per well in poly-L-lysine treated 96-well culture plates (BD Biosciences). The following day wells were incubated with 40 μl DMEM/F12 containing 0.5% (w/v) BSA and 0.5 mM 3-isobutyl-1-methylxanthine (Sigma-Aldrich) for 30 minutes prior to 15 min stimulation with 50 μM forskolin (Tocris Cookson) and varying concentrations of indicated compounds at 37° C., 5% CO2. Assays were stopped by removal of media and addition of 100% ice cold ethanol. Plates were then frozen for a minimum of two hours before complete evaporation of ethanol. The well contents were then reconstituted in 50 μl cAMP assay buffer (20 mM HEPES pH 7.5 and 5 mM EDTA). Half of the reconstituted sample was transferred to round bottom 96-well plates (Greiner Bio-One GmbH) with 50 μl 0.01% w/v PKA (cAMP dependent protein kinase (Sigma-Aldrich) in 1 mM Na citrate pH 6.5 with 2 mM dithiothreitol) and 25 μl [3H]-cAMP (at 22 nM in cAMP assay buffer) (GE Healthcare, Life Sciences). This was allowed to equilibrate for 3-18 hours. Following this a charcoal slurry (5% (w/v) activated charcoal and 0.2% (w/v) BSA in cAMP assay buffer) was added to the samples and the plates centrifuged at 3000×g, 4° C. for 5 min.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1
InChIKey: TVXHJIDNWXNUMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes by competition association assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.01, ALogP 6.15, HBA 8, HBD 1, PSA 108.61, QED 0.32
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3cscn3)c2C#N)cc1
InChIKey: XOUZHVIBEJKUDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes by competition association assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 379.47, ALogP 3.83, HBA 8, HBD 1, PSA 108.61, QED 0.67
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccc4)n3)c2C#N)cc1
InChIKey: NDOSNWYPBJCLHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes by competition association assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 455.57, ALogP 5.5, HBA 8, HBD 1, PSA 108.61, QED 0.38
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(N4CCOCC4)n3)c2C#N)cc1
InChIKey: FFFYRUMZWXFMNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes by competition association assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 464.58, ALogP 3.67, HBA 10, HBD 1, PSA 121.08, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccn4)n3)c2C#N)cc1
InChIKey: PZHUEYIPPSPYPV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes by competition association assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 456.56, ALogP 4.89, HBA 9, HBD 1, PSA 121.5, QED 0.41
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: QXORAPZZHCKPIB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation counting
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 398.55, ALogP 5.04, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: BAMKKHHTCLKCOQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 412.58, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KPTPOXGMWXQMFV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 481.47, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: DHGQDGVOFHPDSG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation counting
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 373.5, ALogP 3.92, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(O)cc1
InChIKey: PWZXRLJPNZIKGI-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 292.26, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=c1oc(Oc2ccccc2)nn1Cc1cccc([N+](=O)[O-])c1
InChIKey: CIWWJOCCTQXUNF-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 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 313.27, ALogP 2.59, HBA 7, HBD 0, PSA 100.4, QED 0.53
Compound (SMILES): Nc1cccc(Cn2nc(Oc3ccccc3)oc2=O)c1
InChIKey: XBXJIQLJWDYRGA-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 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 283.29, ALogP 2.26, HBA 6, HBD 1, PSA 83.28, QED 0.74
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: CXRSLAPJNNXWPN-PYRSVMMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 470.61, ALogP 4.77, HBA 4, HBD 1, PSA 56.92, QED 0.51
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: PPXQLQIKWKMUJM-ZKLLXXQBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 482.67, ALogP 5.1, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CN(C(=O)Cc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIKey: MFMBQOYXVBNXQJ-UVLAHWMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 468.64, ALogP 4.71, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: BZHSMEWFZDVZAT-PXUSUCDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 454.61, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: CXRSLAPJNNXWPN-RWIWYQPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 470.61, ALogP 4.77, HBA 4, HBD 1, PSA 56.92, QED 0.51
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CN(C(=O)CCc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIKey: DXZGRYLXICSYEN-WWOYOULDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 482.67, ALogP 5.1, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CN(C(=O)Cc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIKey: MFMBQOYXVBNXQJ-VWNIWGECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 468.64, ALogP 4.71, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: BZHSMEWFZDVZAT-VFTKGZTKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.61, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: JXWCMWQRMRFPLA-PYRSVMMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 0.232 nM (pChEMBL 9.630000114440918)
Descriptors: MW 472.63, ALogP 4.99, HBA 4, HBD 1, PSA 56.92, QED 0.62
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: LNQRQQNRENNENZ-ZKLLXXQBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 0.229 nM (pChEMBL 9.640000343322754)
Descriptors: MW 484.68, ALogP 5.32, HBA 3, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: KHCZTDWYSGVKSZ-UVLAHWMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 470.66, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: YSMZPJJULQBQCD-PXUSUCDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 456.63, ALogP 5, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: JXWCMWQRMRFPLA-RWIWYQPJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 472.63, ALogP 4.99, HBA 4, HBD 1, PSA 56.92, QED 0.62
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccccc4Cl)c23)c1
InChIKey: FTJOQDUGAGFHMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.89, ALogP 3.93, HBA 5, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)c1
InChIKey: APTZOLCMZQNBAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.89, ALogP 3.93, HBA 5, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(Cl)cc4)c23)c1
InChIKey: GRKHWSIIZZRHBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.89, ALogP 3.93, HBA 5, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(OC)cc4)c23)c1
InChIKey: YJPQMIQMTGFJMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.47, ALogP 3.29, HBA 6, HBD 3, PSA 109, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccncc4)c23)c1
InChIKey: FLWDQXQPTMVOLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(CN)cc4)c23)c1
InChIKey: GMVVBHGDCSWBIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.49, ALogP 2.74, HBA 6, HBD 4, PSA 125.79, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(C(=O)O)cc4)c23)c1
InChIKey: FNRKRAHEJJODJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.45, ALogP 2.97, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(Br)cc23)c1
InChIKey: CGGLCGPBRBEBNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.24, ALogP 2.37, HBA 5, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccccc4)cc23)c1
InChIKey: ZDCFCBAJUCODDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.45, ALogP 3.28, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccccc4C)cc23)c1
InChIKey: QVQALZRFHOCGOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.47, ALogP 3.59, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4cccc(C)c4)cc23)c1
InChIKey: SPPKDDHWXPUFAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.47, ALogP 3.59, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccc(C)cc4)cc23)c1
InChIKey: VFQPSAHXVPLCEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.47, ALogP 3.59, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
InChIKey: ICLSHNIWDHMQDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.44, ALogP 4.3, HBA 5, HBD 3, PSA 99.77, QED 0.42