lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)NCCc1ccccc1
InChIKey: KOHQEJQWHDVMAG-MDZDMXLPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.46 nM (pChEMBL 8.069999694824219)
Descriptors: MW 267.33, ALogP 2.76, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1O
InChIKey: YFNMOUZZAUENGW-CMDGGOBGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1cccc(O)c1
InChIKey: GMZUXMRGXGHDIM-BQYQJAHWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1524.69 nM (pChEMBL 5.820000171661377)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CCN
InChIKey: LLXFRSWPKMGMGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.25, ALogP -1.33, HBA 7, HBD 5, PSA 157.54, QED 0.33
Compound (SMILES): [N-]=[N+]=NCCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: AQRJWLZVYNLHSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.25, ALogP 0.02, HBA 7, HBD 4, PSA 180.28, QED 0.2
Compound (SMILES): Cn1cnc2c(NC(=N)N)ncnc21
InChIKey: NECSZQJTCBFYIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.2, ALogP -0.33, HBA 5, HBD 3, PSA 105.5, QED 0.42
Compound (SMILES): CC(C)n1cnc2c(N)nc(N)nc21
InChIKey: GHWBEQGSJDSRJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 192.23, ALogP 0.57, HBA 6, HBD 2, PSA 95.64, QED 0.69
Compound (SMILES): CCn1cnc2c(N)nc(N)nc21
InChIKey: FDBDETBIRVYJIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 178.2, ALogP 0.01, HBA 6, HBD 2, PSA 95.64, QED 0.64
Compound (SMILES): CN(C)c1nc(N)nc2c1ncn2CCN=[N+]=[N-]
InChIKey: BTIZUQOCTJSNPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.27, ALogP 0.78, HBA 7, HBD 1, PSA 121.62, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCO)nc21
InChIKey: HJEIDUSHVZUKTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 278.32, ALogP 0.12, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCCO)nc21
InChIKey: UCVJJUUVYWUKLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 292.35, ALogP 0.51, HBA 7, HBD 5, PSA 137.76, QED 0.3
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCCCCCO)nc21
InChIKey: HWHOHSMCVZSDRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.43, ALogP 1.68, HBA 7, HBD 5, PSA 137.76, QED 0.27
Compound (SMILES): CC[C@@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: OJNJHTYAWHGSHZ-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 306.37, ALogP 0.83, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC[C@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: LSLSNRQKKSMLCT-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.37, ALogP 0.9, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC[C@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: OJNJHTYAWHGSHZ-QMMMGPOBSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 306.37, ALogP 0.83, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC[C@@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: LSLSNRQKKSMLCT-QMMMGPOBSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.37, ALogP 0.9, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC(C)[C@@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: VRCMJANXTXVIJP-VIFPVBQESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 320.4, ALogP 1.07, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: ZSUORGHLMRHFOA-VIFPVBQESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.4, ALogP 1.14, HBA 7, HBD 5, PSA 137.76, QED 0.4
Compound (SMILES): CC(C)[C@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: VRCMJANXTXVIJP-SECBINFHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.4, ALogP 1.07, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: ZSUORGHLMRHFOA-SECBINFHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.4, ALogP 1.14, HBA 7, HBD 5, PSA 137.76, QED 0.4
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NC3CC3)nc21
InChIKey: AOFAENYLJJMMGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 274.33, ALogP 1.29, HBA 6, HBD 4, PSA 117.53, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(OC[C@@H]3CCCN3)nc21
InChIKey: KGKVLKDXPJRNHF-VIFPVBQESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.39, ALogP 0.84, HBA 7, HBD 4, PSA 126.76, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@H]3CO)nc21
InChIKey: UVVVCERSUBEYNO-VIFPVBQESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.39, ALogP 0.67, HBA 7, HBD 4, PSA 128.97, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(OC[C@H]3CCCN3)nc21
InChIKey: KGKVLKDXPJRNHF-SECBINFHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 318.39, ALogP 0.84, HBA 7, HBD 4, PSA 126.76, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@@H]3CO)nc21
InChIKey: UVVVCERSUBEYNO-SECBINFHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 318.39, ALogP 0.67, HBA 7, HBD 4, PSA 128.97, QED 0.48
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
InChIKey: QSYLKMKIVWJAAK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of His6-tagged human recombinant DNMT3a expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.Cl
InChIKey: KQWGFMBXFYEBOK-JSSVAETHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2nn[nH]c12
InChIKey: OEUDGDKDYOXFHU-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 627.79, ALogP 3.88, HBA 6, HBD 3, PSA 129.8, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1cc2oc(=O)[nH]c2cc1Br)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: WSIDSJAOLGDFPK-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 708.66, ALogP 4.49, HBA 6, HBD 3, PSA 134.23, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1cc2oc(=O)[nH]c2cc1Cl)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUIONSFUCOPZLD-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 664.21, ALogP 4.38, HBA 6, HBD 3, PSA 134.23, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1cc(I)c2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RCQSJUJRWTWZNW-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 755.66, ALogP 4.34, HBA 6, HBD 3, PSA 134.23, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1cc(Br)c2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: BEZLXEJGNUZTPC-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 708.66, ALogP 4.49, HBA 6, HBD 3, PSA 134.23, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1cc(Cl)c2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: IGMSWNYDGFNYAI-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 664.21, ALogP 4.38, HBA 6, HBD 3, PSA 134.23, QED 0.36
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(Cl)c2cn[nH]c12
InChIKey: AOBPSENKFBJNAZ-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 661.25, ALogP 5.13, HBA 5, HBD 3, PSA 116.91, QED 0.34
Compound (SMILES): CCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2c(C)n[nH]c12
InChIKey: BMBUNRAVRJCKBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 654.86, ALogP 5.04, HBA 5, HBD 3, PSA 116.91, QED 0.33
Compound (SMILES): CC(C)c1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: NFKNHAHXAMZIFN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 654.86, ALogP 5.3, HBA 5, HBD 3, PSA 116.91, QED 0.32
Compound (SMILES): CCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: WZSCJOMKGFGYAC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 640.83, ALogP 4.74, HBA 5, HBD 3, PSA 116.91, QED 0.35
Compound (SMILES): O=C(NC(Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RHWMJBIOLRHWNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 647.22, ALogP 4.83, HBA 5, HBD 3, PSA 116.91, QED 0.35
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: MMNFZCWXLBJTKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: OYZXLODRFPWHAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain cortex using acetylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 639.29, ALogP 11.42, HBA 4, HBD 1, PSA 42.74, QED 0.13
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: LCSSDHOWSYPALV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain cortex using acetylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 25.78 nM (pChEMBL 7.590000152587891)
Descriptors: MW 622.83, ALogP 10.9, HBA 4, HBD 1, PSA 42.74, QED 0.13
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: SNSRJILUVKITFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain cortex using acetylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 634.87, ALogP 10.77, HBA 5, HBD 1, PSA 51.97, QED 0.12
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)n(CCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2-c2ccccc2)cc1
InChIKey: VRPRFMSKPPZJFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain cortex using acetylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 80.65 nM (pChEMBL 7.090000152587891)
Descriptors: MW 590.81, ALogP 10.37, HBA 4, HBD 1, PSA 42.74, QED 0.14
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: CTKVSMROPKAEKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain cortex using acetylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 59.76 nM (pChEMBL 7.21999979019165)
Descriptors: MW 625.26, ALogP 11.03, HBA 4, HBD 1, PSA 42.74, QED 0.14
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: XHZBLSBIPISEOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain cortex using acetylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 38.51 nM (pChEMBL 7.409999847412109)
Descriptors: MW 608.81, ALogP 10.51, HBA 4, HBD 1, PSA 42.74, QED 0.14
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)nc2-c2ccc(OC)cc2)cc1
InChIKey: DQBUKJYBZYAJSZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.64, ALogP 6.77, HBA 7, HBD 0, PSA 74.2, QED 0.16
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1C
InChIKey: WAPDTPUXKPBRHS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 440.53, ALogP 3.99, HBA 8, HBD 2, PSA 114.98, QED 0.31
Compound (SMILES): CC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O
InChIKey: IMCULZLDMUOSGK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.86, ALogP 4.65, HBA 4, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3c(ccc4ccccc43)n2)ccc1OCCCC#N
InChIKey: YOQGRTLMSXKKJZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.45, ALogP 5.44, HBA 5, HBD 1, PSA 92.44, QED 0.32
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4)c3)nc2c1
InChIKey: OIYNIULYIODNSU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 401.42, ALogP 5.58, HBA 5, HBD 1, PSA 98.27, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2C1c1ccccc1Cl
InChIKey: TZMXXBNAGWGOMD-XKZIYDEJSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.45, ALogP 5.06, HBA 8, HBD 1, PSA 111.1, QED 0.32
Compound (SMILES): Clc1ccc(/C=C/c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccc4ccccc4c23)cc1
InChIKey: CIOXBDFHBJODCS-JLHYYAGUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468, ALogP 9.55, HBA 1, HBD 0, PSA 12.89, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCCCC3)cc2)c2ccccc2)cc1
InChIKey: OWUYAKXOEONUBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 436.58, ALogP 5.08, HBA 4, HBD 0, PSA 49.85, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QSYJQQBEKFPBTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.58, ALogP 5.37, HBA 3, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(CN(CC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: TVKFBBFTWFSSOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.64, ALogP 5.61, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DOWDHAPVKJQUKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 412.56, ALogP 4.83, HBA 4, HBD 0, PSA 53.76, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: VSOOECPINLTQAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.62, ALogP 5.29, HBA 4, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NRQZKQDCFMTUQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 408.57, ALogP 5.24, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HUMIWYMGKVOYIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 414.62, ALogP 5.36, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JDRCDVZZIVLMMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.61, ALogP 5, HBA 5, HBD 0, PSA 53.51, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SPOADXIYHPOBHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 400.59, ALogP 4.97, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): C=CCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: WCIURNCHFIBBPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 372.53, ALogP 4.22, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: TUMVRWAIIYSROD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.57, ALogP 4.94, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: RJGQTAJDZYVVIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.62, ALogP 6.05, HBA 3, HBD 0, PSA 40.62, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: SLKSBTBCUUFNIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.55, ALogP 4.53, HBA 5, HBD 0, PSA 62.99, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: RUHWKBFHCCZIQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.61, ALogP 5.64, HBA 4, HBD 0, PSA 53.76, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: ZAWKJKUJHNYFAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 430.61, ALogP 5.07, HBA 4, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: MBPQEOSRDRLVBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.67, ALogP 6.18, HBA 3, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: MBEJBOCHGXPBEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 445.61, ALogP 4.7, HBA 6, HBD 0, PSA 62.74, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(N3CCCCC3)cc2)cc1
InChIKey: SGWQQLRAZYJWBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 434.61, ALogP 5.38, HBA 3, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: YKMOKNGXGVSTSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 443.01, ALogP 5.58, HBA 3, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: AMOGWGAQMCOLMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 426.56, ALogP 5.06, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: HGJIZKBPLUWBIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.65, ALogP 6.05, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: JVGQUBQKBOAEDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 438.59, ALogP 4.93, HBA 4, HBD 0, PSA 49.85, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JCWSHTMGPCJHIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 422.59, ALogP 5.23, HBA 3, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: MLIRNYDPGUFOBG-KOQIBWAZSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Binding affinity to histidine-tagged mouse EphA2 Fc fusion protein by SPR assay
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1369.55
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCC(=O)Nc4cccc(-c5ccc6c(c5)COC6(CCCN(C)C)c5ccc(F)cc5)c4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YCPGWXQYWPBVKD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in COS7 cells after 3 mins by beta-counting
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1115.4
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4[C@@H]5CC[C@@H]4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-NUSMLGSUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in COS7 cells after 3 mins by beta-counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1011.1
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)c(-c3ccc4ccccc4c3)n2)cc1
InChIKey: CZBNBNMWMXVDGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3nn(-c4ccc(S(N)(=O)=O)cc4)cc3CO)ccc2c1
InChIKey: RDNRSNVCVXUCII-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.47, ALogP 2.84, HBA 6, HBD 2, PSA 107.44, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2CO)cc1
InChIKey: KCFTVGHUMTYSSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2CO)cc1
InChIKey: NQJIPJCUNGQYHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(-n2nc(CO)cc2-c2ccccc2)c1
InChIKey: QYFQLUSDWRLUEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(-n2nc(CO)cc2-c2ccc3ccccc3c2)c1
InChIKey: AUOCTKBTMUGTFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3cc(CO)nn3-c3cccc(S(N)(=O)=O)c3)ccc2c1
InChIKey: OSHNLQSWTVHXJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 409.47, ALogP 2.84, HBA 6, HBD 2, PSA 107.44, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SIRBZAXVIYKVEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 343.41, ALogP 1.99, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(Br)cc2)cc1
InChIKey: GLKLAUDPKPNXRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 408.28, ALogP 2.44, HBA 5, HBD 2, PSA 98.21, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FFMSHTGPYOSHOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 354.39, ALogP 1.55, HBA 6, HBD 2, PSA 122, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MBMHDQJMJMNGPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 359.41, ALogP 1.69, HBA 6, HBD 2, PSA 107.44, QED 0.72
Compound (SMILES): COc1cccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: HVGGEKFTJATLPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 359.41, ALogP 1.69, HBA 6, HBD 2, PSA 107.44, QED 0.72
Compound (SMILES): COc1ccccc1-c1cc(CO)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VDOFVKYFXMZLJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.41, ALogP 1.69, HBA 6, HBD 2, PSA 107.44, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2cccc3ccccc23)cc1
InChIKey: KSOJBPIIYODYPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc3ccccc3c2)cc1
InChIKey: BPHGLAHPWFKRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: AFNXGCOXGDSWNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.47, ALogP 2.84, HBA 6, HBD 2, PSA 107.44, QED 0.53
Compound (SMILES): COc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1Br
InChIKey: MKMZIUBBZPCKAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 488.36, ALogP 3.6, HBA 6, HBD 2, PSA 107.44, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CGSMNSXGIIUVMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.48, ALogP 3.35, HBA 5, HBD 2, PSA 98.21, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIKey: LKRHCZWLLVRMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.5, ALogP 3.99, HBA 5, HBD 2, PSA 98.21, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)c(-c3ccccc3)n2)cc1
InChIKey: XWVDFYMCQBYNTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCO)cc2-c2ccccc2)cc1
InChIKey: YAWVSOOWMFJKGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.41, ALogP 1.72, HBA 5, HBD 2, PSA 98.21, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2cccnc2)cc1
InChIKey: OXDZTUCLLJDORR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 330.37, ALogP 1.07, HBA 6, HBD 2, PSA 111.1, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccccc2)cc1
InChIKey: FTOOYJLGHAFKNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)NO
InChIKey: LOOCMEANYXITRW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.39, ALogP 3.42, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): COc1ccc(C23CC4CC(CC(CC(=O)NO)(C4)C2)C3)cc1
InChIKey: PAOMPJTZWNBUGT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.41, ALogP 3.43, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2)NO
InChIKey: ONPVMOALGKWBBR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.83, ALogP 4.07, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2)NO
InChIKey: OODXONPFVQGFEJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.28, ALogP 4.18, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): O=C(C[C@@H](CCO)c1ccc(Cl)cc1Cl)NO
InChIKey: WWKGAIHIFOJBCT-SSDOTTSWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (66-mer) as substrate by LC-MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.14, ALogP 2.35, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NO
InChIKey: JKZCKUGJZBWOQO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 209.29, ALogP 2.1, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCCC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: CRCMZQXNUBIPBC-RXRRLZEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1352.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(CO)CC1
InChIKey: WBACUVOSWHRDHQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.74, ALogP 2.58, HBA 2, HBD 2, PSA 52.57, QED 0.87