lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QTZJLWFULMKGIZ-BDSZUSOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from mouse DOR expressed in HEK293 cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 671.79, ALogP -0.38, HBA 10, HBD 6, PSA 187.79, QED 0.12
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: RKXDQMHWZITBEE-ZYGMWPOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mouse MOR expressed in HEK293 cells
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 631.73, ALogP -1.16, HBA 10, HBD 6, PSA 187.79, QED 0.13
Compound (SMILES): C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: MIXOHPZCHZHHDN-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.79, ALogP 3.53, HBA 4, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): C[C@@H](Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: JESYOVHVFOMDTA-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1ccc(O[C@H](C)C(=O)Nc2nc(-c3ccccc3)n[nH]2)cc1
InChIKey: RDZNLLGXAYYJJS-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 322.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: LQIMJLRYHPNVSC-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 342.79, ALogP 3.53, HBA 4, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): C[C@@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: CBMMTMVYWAPTAN-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 326.33, ALogP 3.02, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: QEBGDAXCDXZCHH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 356.81, ALogP 3.92, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): CC[C@@H](Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: HLRYLSLKGMHUIW-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.37, ALogP 3.27, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nc(-c3ccccc3)n[nH]2)c1
InChIKey: IYUUTJNKJYFZRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: SMKGGROYQAQCRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 294.31, ALogP 2.49, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: LIWQLVVQJLOYQG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: UXYCTALHOWXMTN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 322.37, ALogP 3.11, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=C(COc1ccc2c(c1)CCC2)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: VABPMXNJLMPQNR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 334.38, ALogP 2.98, HBA 4, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2nc(-c3ccccc3)n[nH]2)c1
InChIKey: ITKWIBGPSULSAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.37, ALogP 3.11, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): C[C@@H](Sc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: SIEKMMVTGNLKTQ-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.41, ALogP 3.59, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: IAXHPEHCYOLQQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 292.34, ALogP 3.04, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=C(COCc1ccccc1)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: UMMLQJMMIYGHCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.34, ALogP 2.63, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)Nc1nc(-c2ccc(F)cc2)n[nH]1
InChIKey: DJVRIRUVAXISMT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 312.3, ALogP 2.63, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: RQOWDDLKGBMJFX-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SKNBE-2 cells transfected with wild type APP assessed as inhibition of intracellular amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.45, ALogP 8.27, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Cc1ccc(/N=N/c2c(=N)[nH]n3cc4c(nc23)CCCC4)cc1
InChIKey: BIOBOUAUSSZFBX-QZQOTICOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.37, ALogP 3.74, HBA 5, HBD 2, PSA 81.66, QED 0.69
Compound (SMILES): COc1ccc(/N=N/c2c(=N)[nH]n3cc4c(nc23)CCC4)cc1
InChIKey: RSVIUMBOCMSOAO-FMQUCBEESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 308.35, ALogP 3.05, HBA 6, HBD 2, PSA 90.89, QED 0.73
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3cccc(OC)c3)cc2)cc1
InChIKey: GPGWSJNBTROZBS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.47, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(-c3cccc(OC)c3)cc2)cc1
InChIKey: GPGWSJNBTROZBS-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.47, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(-c3cccc(OC)c3)cc2)cc1
InChIKey: GPGWSJNBTROZBS-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.47, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(-c3cc(OC)ccc3F)cc2)cc1
InChIKey: ZVEKQEZLKOEKGP-OAQYLSRUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.46, ALogP 5.66, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc(CCC(=O)O)cc3)cc2)c1
InChIKey: ZWECPBBNZTWDFT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 380.42, ALogP 5.1, HBA 3, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3)cc2)c1
InChIKey: WVEWOJXUDQZEKF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.42, ALogP 5.1, HBA 3, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3)cc2C(C)(C)C)c1
InChIKey: BJOXXURHNRXMAX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.52, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@H](C)CC(=O)O)c3)cc2C(C)(C)C)c1
InChIKey: YPNJEBYQBOLQMQ-GOSISDBHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.55, ALogP 6.96, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1
InChIKey: HUGCGGRRMLWFCI-HXUWFJFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 464.58, ALogP 7.35, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CCC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1
InChIKey: GOFGLMCLGYEAQR-OAQYLSRUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.6, ALogP 7.74, HBA 3, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C(C)C)c3)cc2C(C)(C)C)c1
InChIKey: JVRQAGBRXMSVNM-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 478.6, ALogP 7.59, HBA 3, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C(C)(C)C)c1
InChIKey: YBEQAKFLMMFRMV-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 476.59, ALogP 7.35, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CCC4)c3)cc2C(C)(C)C)c1
InChIKey: SZXYULHJUQUOCA-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 490.62, ALogP 7.74, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CCCC4)c3)cc2C(C)(C)C)c1
InChIKey: NCSCCPLHMDCSQG-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 504.64, ALogP 8.13, HBA 3, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CCCCC4)c3)cc2C(C)(C)C)c1
InChIKey: NLSDSRAWGFKIFW-NDEPHWFRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.67, ALogP 8.52, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)c4ccccc4)c3)cc2C(C)(C)C)c1
InChIKey: CZMPYWGLNLJPNO-NDEPHWFRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.62, ALogP 7.98, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): S=C=NCCCCCc1ccccc1
InChIKey: XTHYKVRNGUYFOS-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 205.33, ALogP 3.5, HBA 2, HBD 0, PSA 12.36, QED 0.39
Compound (SMILES): C[C@@H](N=C=S)c1ccccc1
InChIKey: QQCJPTVZIZVKEZ-MRVPVSSYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 163.24, ALogP 2.85, HBA 2, HBD 0, PSA 12.36, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: NOEBJLGZGKXWLU-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 551.63, ALogP 5.27, HBA 5, HBD 3, PSA 83.48, QED 0.39
Compound (SMILES): C[C@H](Nc1ccc2ncn(-c3cc(C4CC4)[nH]n3)c2n1)c1ncc(F)cn1
InChIKey: YKPNHIXFGPKGEI-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 364.39, ALogP 3.12, HBA 7, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): Cc1cc(-n2cnc3ccc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1
InChIKey: SKSNCQVCTOVJTO-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 338.35, ALogP 2.55, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](CO)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: CEDQYWYBSMPQAF-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 397.41, ALogP 2.61, HBA 8, HBD 3, PSA 113.77, QED 0.44
Compound (SMILES): CC(C)Oc1cc(-n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1
InChIKey: ORGZROPLWGSXRB-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 383.39, ALogP 2.43, HBA 9, HBD 2, PSA 119.32, QED 0.52
Compound (SMILES): CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1
InChIKey: BXERIDNAQJVEFF-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.4, ALogP 2.94, HBA 8, HBD 3, PSA 113.77, QED 0.43
Compound (SMILES): CCOc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1
InChIKey: LHUAYUBPRYGIMX-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 401.38, ALogP 2.55, HBA 8, HBD 3, PSA 113.77, QED 0.44
Compound (SMILES): COc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1
InChIKey: HHCLGERVDPIQQT-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 387.35, ALogP 2.16, HBA 8, HBD 3, PSA 113.77, QED 0.46
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)Nc2cccc4c6c([nH]c24)[C@@H]2Oc4c(OCCc7ccccc7)ccc7c4[C@@]24CCN(CC2CC2)[C@H](C7)[C@]4(O)C6)CC[C@@]3(O)[C@H]1C5.Cl
InChIKey: UWJBWPTZMWPJLO-AQCFVGFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from mouse DOR expressed in HEK293 cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1134.34
Compound (SMILES): Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(OCCc4ccccc4)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: HXOIETBHRZNHME-WDJKZLNSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from mouse DOR expressed in HEK293 cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 533.67, ALogP 5.07, HBA 5, HBD 3, PSA 83.74, QED 0.3
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccccc2)C(=O)N1
InChIKey: NWWZGWZTAZLVRQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 262.22, ALogP -0.64, HBA 5, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(C(F)(F)F)cc2)C(=O)N1
InChIKey: LXUDTRDQVKIQBB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 330.22, ALogP 0.38, HBA 5, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)NC(=O)NC2=O)cc1
InChIKey: NYMLUNFPRGMRNW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 292.25, ALogP -0.63, HBA 6, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: LGIWFZRBXLCBCI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 307.22, ALogP -0.74, HBA 7, HBD 3, PSA 155.71, QED 0.29
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N1
InChIKey: QYUJNLGEANWSCR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 338.32, ALogP 1.02, HBA 5, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3cccc(Cl)c3)cc2)C(=O)N1
InChIKey: HWKBTEUWFWNXHM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 372.76, ALogP 1.68, HBA 5, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C(=O)N1
InChIKey: PMSYYJDPQTWTTO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 383.32, ALogP 0.93, HBA 7, HBD 3, PSA 155.71, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: AADOVZDIDBIZSH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.35, ALogP 1.33, HBA 5, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: AHVFZGRDMQDODJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 372.76, ALogP 1.68, HBA 5, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccc(CO)cc3)cc2)C(=O)N1
InChIKey: FHMXFHQIBLHDDW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 368.35, ALogP 0.52, HBA 6, HBD 4, PSA 132.8, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: AGAWLHFJRLMKEA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.35, ALogP 1.03, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)N1
InChIKey: SDXNOQQCPWCNQG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 422.32, ALogP 1.92, HBA 6, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): CSc1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: NNAGWFHDLZVPJZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.41, ALogP 1.75, HBA 6, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: DUYNKLSOEWBOEC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.41, ALogP 0.43, HBA 7, HBD 3, PSA 146.71, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: HIPJPXVTDXVQMU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.36, ALogP 1.23, HBA 6, HBD 3, PSA 129.64, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: OROXFGPUFVFZQS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 381.34, ALogP 0.12, HBA 6, HBD 4, PSA 155.66, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: BHEWROOMWGCNFD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 409.4, ALogP 0.73, HBA 6, HBD 3, PSA 132.88, QED 0.49
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccsc3)cc2)C(=O)N1
InChIKey: VGXSIAPPDJZRCX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 344.35, ALogP 1.08, HBA 6, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): CC(=O)N1CC(Cc2ccccc2)C(c2ccccc2)=N1
InChIKey: SEHXMGVQUDTTFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 278.36, ALogP 3.11, HBA 2, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CC(Cc2ccccc2)C(c2ccccc2)=N1
InChIKey: ZMNUYNSZJGYBBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.44, ALogP 4.8, HBA 2, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): O=C(NC1CCCCC1)N1CC(Cc2ccccc2)C(c2ccccc2)=N1
InChIKey: MMYHWSSYVWCYBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 361.49, ALogP 4.61, HBA 2, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CC(Cc2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NFCGWQZELQIMSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 389.89, ALogP 5.45, HBA 2, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1)N1CC(Cc2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LTZRCLLEOYQAII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.93, ALogP 5.26, HBA 2, HBD 1, PSA 44.7, QED 0.75
Compound (SMILES): Cc1cccc(C2=NN(C(=O)Nc3ccccc3)CC2Cc2ccccc2)c1
InChIKey: RAGYWYVHJWEEIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.47, ALogP 5.11, HBA 2, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Cc1cccc(C2=NN(C(=O)NC3CCCCC3)CC2Cc2ccccc2)c1
InChIKey: VYMYVFYIWQAGTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.52, ALogP 4.92, HBA 2, HBD 1, PSA 44.7, QED 0.81
Compound (SMILES): Cc1cc(C2=NN(C(=O)Nc3ccccc3)CC2Cc2ccccc2)ccc1Cl
InChIKey: ZTCBBXBKENLBTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 403.91, ALogP 5.76, HBA 2, HBD 1, PSA 44.7, QED 0.59
Compound (SMILES): Cc1cc(C2=NN(C(=O)NC3CCCCC3)CC2Cc2ccccc2)ccc1Cl
InChIKey: KSZPIHAXMHBLHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 409.96, ALogP 5.57, HBA 2, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): Cc1cc(C2=NN(C(=O)NC3C4(C)CCC(C4)C3(C)C)CC2Cc2ccccc2)ccc1Cl
InChIKey: MQHICJVDYIXPEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 464.05, ALogP 6.45, HBA 2, HBD 1, PSA 44.7, QED 0.56
Compound (SMILES): Cc1ccc(CC2CN(C(=O)Nc3ccccc3)N=C2c2ccc(Cl)c(C)c2)cc1
InChIKey: MPSGYMNNAPVFRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 417.94, ALogP 6.07, HBA 2, HBD 1, PSA 44.7, QED 0.55
Compound (SMILES): Cc1ccc(CC2CN(C(=O)NC3CCCCC3)N=C2c2ccc(Cl)c(C)c2)cc1
InChIKey: UCDCIZSUJJLWLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 423.99, ALogP 5.88, HBA 2, HBD 1, PSA 44.7, QED 0.66
Compound (SMILES): Cc1ccc(CC2CN(C(=O)NC3C4(C)CCC(C4)C3(C)C)N=C2c2ccc(Cl)c(C)c2)cc1
InChIKey: SAZCFFCYWUHWFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 478.08, ALogP 6.76, HBA 2, HBD 1, PSA 44.7, QED 0.52
Compound (SMILES): Cc1cc(C2=NN(C(=O)NC3CCCCC3)CC2C2CCCC2)ccc1Cl
InChIKey: XJTZVQABWKWVIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 387.96, ALogP 5.52, HBA 2, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): Cc1cccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)nc(N3CCN(C)CC3)nc12
InChIKey: VNPLXDZLURAZHZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5cccc(Cl)c45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: NSFGGHWNWJTVMO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccc(Cl)cc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: ZRYGSUWUNVQPFR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5cc(Cl)ccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: UHIFMIXIMAHXIB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5c(Cl)cccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: AQGHYUYFBXMRBC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): Cc1cccc2c(C3=C(c4nc(N5CCN(C)CC5)nc5ccccc45)C(=O)NC3=O)c[nH]c12
InChIKey: FANQQVWXAKUWNI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OWLWQUHZHTVSAN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 452.52, ALogP 2.44, HBA 7, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): CC(C)n1cc(C2=C(c3nc(N4CCN(C)CC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JHFLXYPDFJHPMX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.57, ALogP 3.48, HBA 7, HBD 1, PSA 83.36, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=C(c2nc(N3CCN(C)CC3)nc3ccccc23)C(=O)NC1=O
InChIKey: UWFSHWFUBYEFAT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3nc(N4CCNCC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: URLJNGHIJZMXTK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.49, ALogP 2.1, HBA 7, HBD 2, PSA 92.15, QED 0.48
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: VYEDIUSUJGAGMG-WBVHZDCISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.42, ALogP 2.89, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): C=CCCCN1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: FLORGHJNTGTZHV-AEFFLSMTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-AEA after 10 mins by liquid scintillation counting
Measurement: IC50 = 82800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 329.44, ALogP 3.37, HBA 3, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): C=CCCCN1C[C@@H]([C@@H](C)OCCCCc2ccccc2)C1=O
InChIKey: ZBTVTNFEAMZJOY-MJGOQNOKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-AEA after 10 mins by liquid scintillation counting
Measurement: IC50 = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.46, ALogP 3.84, HBA 2, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): C=CCCC(=O)N1CC([C@@H](C)OCCCCc2ccccc2)C1
InChIKey: GOVLRZDQLPFNCP-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-AEA after 10 mins by liquid scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 315.46, ALogP 3.84, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OCCCCc2ccccc2)C1=O
InChIKey: JPZQJQBRTDSJSO-AEFFLSMTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Irreversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-AEA after 10 mins by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 329.44, ALogP 3.37, HBA 3, HBD 0, PSA 46.61, QED 0.38
Compound (SMILES): c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2
InChIKey: OCKIPDMKGPYYJS-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human alpha7 nAchR
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 216.28, ALogP 1.48, HBA 3, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): c1cc(-c2cnc3c(c2)C[C@@]2(CN4CCC2CC4)O3)co1
InChIKey: JIZUYTTWXWPPBM-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human alpha7 nAchR
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 282.34, ALogP 2.74, HBA 4, HBD 0, PSA 38.5, QED 0.81
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
InChIKey: TXCYUSKWBHUVEP-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from alpha7 nAChR in rat brain membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 270.34, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): COc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)oc12
InChIKey: GUUAJKBOCMZUJW-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from alpha7 nAChR in rat brain membranes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.46, ALogP 3.93, HBA 4, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)s1
InChIKey: PIEZNFVNSICXLK-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from alpha7 nAChR in rat hippocampal synaptosomes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.48, ALogP 2.89, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): c1cncc(C2CCC3CCN2CC3)c1
InChIKey: WIEWCOLOPGXZDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus oocyte
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 202.3, ALogP 2.63, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1
InChIKey: GTMRUYCIJSNXGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to alpha7 nAChR in rat brain membranes
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): c1ccc(-c2ccc(N3CC4CNCC4C3)cn2)cc1
InChIKey: OREHKCAJBKZGSF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): CN1CC2CN(c3ccc(-c4ccccc4)nc3)CC2C1
InChIKey: UJLKEVKJFLTZAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 279.39, ALogP 2.75, HBA 3, HBD 0, PSA 19.37, QED 0.84