lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1c(S(=O)(=O)N(C)C)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: DJWHFIFOFQASPX-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 564.65, ALogP 4.45, HBA 6, HBD 3, PSA 120.07, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C.[Na+]
InChIKey: KSDNVHHMLHFKPT-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.62, ALogP 4.11, HBA 6, HBD 4, PSA 128.86, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccoc2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BHHJUVACZVCYCK-BJOYOCHXSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1576.66
Compound (SMILES): CC(C)c1c(S(=O)(=O)N2CCSCC2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: CWLJOYQUEGRPMV-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 622.76, ALogP 4.94, HBA 7, HBD 3, PSA 120.07, QED 0.26
Compound (SMILES): CC(C)c1c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: RXEQNBYKIGMPMP-JUJAXGASSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 691.78, ALogP 4.65, HBA 8, HBD 5, PSA 189.02, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccccc2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: PPLIFRPGJFDPBS-RNJMXCPUSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1586.7
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccncc2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: PZOSXLIEHVTMNZ-JRCFYCOTSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1587.69
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccc(C#N)cc2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: RMCVKIDYNWICTG-PFOJMILHSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1611.71
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccc([N+](=O)[O-])o2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: FDVOMGLGJOALID-HKJSFFBMSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1621.66
Compound (SMILES): CC(/C=N\O[C@H]1CCN(C(=O)C2CCCCN2C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)=C\c1ccccc1
InChIKey: PPJUICLUSKBBLS-AYYDWKIWSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1626.76
Compound (SMILES): CC(C)c1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: NVFYTHYBPAFTOI-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 655.72, ALogP 5.1, HBA 7, HBD 5, PSA 171.95, QED 0.13
Compound (SMILES): CC(C)c1c(S(=O)(=O)N2CCc3ccccc3C2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: ASGAYWCCSXSYRZ-GAQUOPITSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 652.76, ALogP 5.95, HBA 6, HBD 3, PSA 120.07, QED 0.17
Compound (SMILES): CC(C)c1c(S(=O)(=O)N(C)Cc2ccccc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: PDCQTJUTKMCQFI-PQQSRXGVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 640.75, ALogP 6.02, HBA 6, HBD 3, PSA 120.07, QED 0.16
Compound (SMILES): CC(C)c1c(S(=O)(=O)N(C)Cc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: VKGKLSMOHROHEH-PQQSRXGVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 622.76, ALogP 5.88, HBA 6, HBD 3, PSA 120.07, QED 0.16
Compound (SMILES): CC(C)c1c(S(=O)(=O)Nc2ccc(F)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: KUBLAWXKXKQMHY-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 630.69, ALogP 6.14, HBA 6, HBD 4, PSA 128.86, QED 0.14
Compound (SMILES): CC(C)c1c(S(=O)(=O)Nc2ccccc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: VOHQKDZHOQWHFF-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 612.7, ALogP 6, HBA 6, HBD 4, PSA 128.86, QED 0.15
Compound (SMILES): CC(C)c1c(S(=O)(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LRLUYGQIWAIEDE-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 594.71, ALogP 5.86, HBA 6, HBD 4, PSA 128.86, QED 0.15
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: XPAIOGQLUFYLAF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 479.62, ALogP 5.25, HBA 5, HBD 0, PSA 81.17, QED 0.39
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: BMTJSCXROSBKMO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 479.62, ALogP 5.25, HBA 5, HBD 0, PSA 81.17, QED 0.39
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3ccc(CS(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: CUQAUNQWRNMZTG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 493.65, ALogP 5.39, HBA 5, HBD 0, PSA 81.17, QED 0.36
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3cccnc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: FLOHHFDEWSPOAZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.52, ALogP 5.24, HBA 4, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3ccc[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: TVDKLCZIHMRFLG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 418.52, ALogP 4.48, HBA 4, HBD 0, PSA 73.97, QED 0.36
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3ccncc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: MZEUFXJDMMSPCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.52, ALogP 5.24, HBA 4, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3cnc4nc[nH]c4c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: CDVOKILBJWIWEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 442.54, ALogP 5.12, HBA 5, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): Cc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]
InChIKey: VPEWVGXHPXIZAO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 432.55, ALogP 4.79, HBA 4, HBD 0, PSA 73.97, QED 0.34
Compound (SMILES): CC(C)(O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]
InChIKey: JFRDONMCKIEZHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 476.6, ALogP 4.71, HBA 5, HBD 1, PSA 94.2, QED 0.33
Compound (SMILES): CC(C)NC(=O)Nc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]
InChIKey: JZTCADKBKGLOPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.64, ALogP 5.01, HBA 5, HBD 2, PSA 115.1, QED 0.27
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3ccc(C(=O)NC4CC4)[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: GQDBCQQOEJGUPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.61, ALogP 4.37, HBA 5, HBD 1, PSA 103.07, QED 0.31
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3cccc(CCC(=O)O)c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: CTVCUCKNSAOAOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 473.59, ALogP 5.87, HBA 4, HBD 1, PSA 84.33, QED 0.36
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3ccc(CCC(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: OIKJUFYYUTXRTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 473.59, ALogP 5.87, HBA 4, HBD 1, PSA 84.33, QED 0.36
Compound (SMILES): CC(C)(Cc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1)C(=O)O
InChIKey: HRVCWXNJJCPKEK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.65, ALogP 6.5, HBA 4, HBD 1, PSA 84.33, QED 0.31
Compound (SMILES): CC(C)(CC(=O)O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1
InChIKey: CDIRMNDOUXJQQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 501.65, ALogP 6.6, HBA 4, HBD 1, PSA 84.33, QED 0.31
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: LWGNZANWYDVSLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 485.61, ALogP 6.04, HBA 4, HBD 1, PSA 84.33, QED 0.36
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: DTJVPYCUUNKTRC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.35, ALogP 7.14, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccccc2)c2ccccc12
InChIKey: KNRFQWRAGSYANV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 5.84, HBA 2, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccccc2Cl)c2ccccc12
InChIKey: HCRUHERTXLXRRT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 1685 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.91, ALogP 6.49, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2cccc(Cl)c2)c2ccccc12
InChIKey: VPCSFUQDEMJMOB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.91, ALogP 6.49, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(Cl)cc2)c2ccccc12
InChIKey: ZRFURRZZPGOMQH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 352.91, ALogP 6.49, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(Cl)cc2C)c2ccccc12
InChIKey: YUDIHEXNERTCPY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 366.94, ALogP 6.8, HBA 2, HBD 0, PSA 16.13, QED 0.48
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2C)c2ccccc12
InChIKey: UNDSYSUOVNZXCU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 362.52, ALogP 6.15, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2CC)c2ccccc12
InChIKey: BZDYTWSLTAODSM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 376.54, ALogP 6.41, HBA 3, HBD 0, PSA 25.36, QED 0.45
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2OC)c2ccccc12
InChIKey: GOBBMVOPHIAQPY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 378.52, ALogP 5.85, HBA 4, HBD 0, PSA 34.59, QED 0.49
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(OC(F)F)cc2OC)c2ccccc12
InChIKey: SHBHKMNEKPIWEC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.5, ALogP 6.45, HBA 4, HBD 0, PSA 34.59, QED 0.4
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)c2ccccc12
InChIKey: AREQCBAQXYOCPQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor expressed in mouse AtT20 cells assessed as inhibition of sauvagine-stimulated cAMP accumulation
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.54, ALogP 6.46, HBA 3, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(CC(F)F)cc(CC(F)F)cc2OC)c2ccccc12
InChIKey: DJMFVVAZSMMHDE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.56, ALogP 7.46, HBA 3, HBD 0, PSA 25.36, QED 0.27
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(OC)cc2C)c2ccccc12
InChIKey: PMEIEWSECBQACM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 376.54, ALogP 6.46, HBA 3, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): CCCN(CCC)c1cnc(-c2c(C)cc(C)cc2OC)c2ccccc12
InChIKey: UGUKLRPQTRXJEY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 362.52, ALogP 6.15, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CCCN(CCC)c1c(CC)nc(-c2c(C)cc(C)cc2OC)c2ccccc12
InChIKey: OXCIJETVASWDCH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.57, ALogP 6.72, HBA 3, HBD 0, PSA 25.36, QED 0.43
Compound (SMILES): CCCN(CC1CC1)c1c(C)nc(-c2c(C)cc(C)cc2OC)c2ccccc12
InChIKey: SKBSQIBGOQSEKO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.56, ALogP 6.46, HBA 3, HBD 0, PSA 25.36, QED 0.46
Compound (SMILES): COc1cc(C)cc(C)c1-c1nc(C)c(N(CC2CC2)CC2CC2)c2ccccc12
InChIKey: MCTGBZCJSQUTHL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.57, ALogP 6.46, HBA 3, HBD 0, PSA 25.36, QED 0.45
Compound (SMILES): CCCNc1c(C)nc(-c2c(C)cc(C)cc2OC)c2ccccc12
InChIKey: ZNMBYKRMGTUSJP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 334.46, ALogP 5.66, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): COc1cc(C)cc(C)c1-c1nc(C)c(NCCN2CCCC2)c2ccccc12
InChIKey: LUBVCPDQHBOKKT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.54, ALogP 5.34, HBA 4, HBD 1, PSA 37.39, QED 0.62
Compound (SMILES): CCCN(CCN1CCCC1)c1c(C)nc(-c2c(C)cc(C)cc2OC)c2ccccc12
InChIKey: XXVYAUWWKIAOEW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 431.62, ALogP 6.15, HBA 4, HBD 0, PSA 28.6, QED 0.43
Compound (SMILES): CCCN(CCn1ccnc1)c1c(C)nc(-c2c(C)cc(C)cc2OC)c2ccccc12
InChIKey: YMYNXVXNDOYIHZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 428.58, ALogP 5.95, HBA 5, HBD 0, PSA 43.18, QED 0.35
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OCCN(C)C)c2ccccc12
InChIKey: HZAWLWCNSGPLFB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.64, ALogP 6.39, HBA 4, HBD 0, PSA 28.6, QED 0.37
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OCCN2CCCC2)c2ccccc12
InChIKey: FKYIGAVOGVNPFJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 459.68, ALogP 6.93, HBA 4, HBD 0, PSA 28.6, QED 0.33
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OCCN2CCCCC2)c2ccccc12
InChIKey: MSWZGESSMICRIN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.71, ALogP 7.32, HBA 4, HBD 0, PSA 28.6, QED 0.31
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OCCN2CCN(C)CC2)c2ccccc12
InChIKey: TUMNQBGNOIQMMR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 488.72, ALogP 6.08, HBA 5, HBD 0, PSA 31.84, QED 0.35
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OCCN2CCOCC2)c2ccccc12
InChIKey: FNTAYJSRJQLFCN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.68, ALogP 6.16, HBA 5, HBD 0, PSA 37.83, QED 0.35
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OCCN2CCC(O)CC2)c2ccccc12
InChIKey: IOWBIYUCUUAVQS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 489.7, ALogP 6.29, HBA 5, HBD 1, PSA 48.83, QED 0.36
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OCCN2CCCC(O)C2)c2ccccc12
InChIKey: LATWYLCTZRFXDK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 489.7, ALogP 6.29, HBA 5, HBD 1, PSA 48.83, QED 0.36
Compound (SMILES): Cc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: MHXODSYUSQLZGR-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.46, ALogP 1.87, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CCc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: MAXWOEDRRCSRHI-OALUTQOASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 383.49, ALogP 2.13, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): COc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: IDLHJNPBZBJSDO-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.46, ALogP 1.57, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CC(C)c1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: CADNLTAFOMUWRR-PMACEKPBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.52, ALogP 2.69, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2cccc(C3CC3)c2)CC1
InChIKey: UCFPOZCPIVOGIJ-PMACEKPBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.5, ALogP 2.44, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: OEHDRCQWQWUTCW-OALUTQOASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 383.49, ALogP 2.18, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): CC(C)c1cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)ccc1C#N
InChIKey: WIQCNJLTNFUAEJ-SFTDATJTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 422.53, ALogP 2.56, HBA 5, HBD 3, PSA 105.46, QED 0.51
Compound (SMILES): CC[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1
InChIKey: ZMNXZNXBUAETLC-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.5, ALogP 2.3, HBA 6, HBD 3, PSA 123.46, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc3c(c2)OCCO3)C(C)(C)C)c1O
InChIKey: OPANBZMWDXVBKH-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.59, ALogP 2.71, HBA 8, HBD 3, PSA 141.92, QED 0.53
Compound (SMILES): CC[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccc2c(c1)OCCN2C
InChIKey: MTPPDQAZXQWYES-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.58, ALogP 2.13, HBA 8, HBD 3, PSA 135.93, QED 0.53
Compound (SMILES): CC(C)[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1cccc(F)c1
InChIKey: PASCQQQYSMLKAC-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.52, ALogP 2.69, HBA 6, HBD 3, PSA 123.46, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O
InChIKey: XZECPGNWHKHNIN-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 501.57, ALogP 2.67, HBA 8, HBD 3, PSA 141.92, QED 0.54
Compound (SMILES): Cc1cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)cc(C)c1C#N
InChIKey: JLFCWOIZNQXZMP-ICSRJNTNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 408.5, ALogP 2.05, HBA 5, HBD 3, PSA 105.46, QED 0.52
Compound (SMILES): CC[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1
InChIKey: XNHRVFGEAAEHMG-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.49, ALogP 2.2, HBA 7, HBD 3, PSA 136.6, QED 0.61
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)C2(C)CC2)o1
InChIKey: ILVQGPFDBAOPEN-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.53, ALogP 2.59, HBA 7, HBD 3, PSA 136.6, QED 0.58
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2cc(F)cc(F)c2)CC1
InChIKey: KRVYWSXTKLCPHD-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.42, ALogP 1.84, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: IKZZUHATDHDZKR-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 424.33, ALogP 2.87, HBA 4, HBD 3, PSA 81.67, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccco2)C(C)(C)C)c1O
InChIKey: BDLSEEFGQREQHH-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.52, ALogP 2.53, HBA 7, HBD 3, PSA 136.6, QED 0.61
Compound (SMILES): CCC(C)(C)[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccco1
InChIKey: SSBIYBNARHHMGE-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 461.54, ALogP 2.92, HBA 7, HBD 3, PSA 136.6, QED 0.56
Compound (SMILES): CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc(Cl)o2)C(C)(C)C)c1O
InChIKey: XMCIQQDUJUKYBJ-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.96, ALogP 3.18, HBA 7, HBD 3, PSA 136.6, QED 0.57
Compound (SMILES): C[C@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)C(C)(C)C
InChIKey: PPCFLIBERCNFID-IGJPIEKJSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.49, ALogP 3.2, HBA 7, HBD 3, PSA 113.44, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2n[s+]([O-])nc2NCc2ccc3c(c2)OCO3)c1O
InChIKey: KAXIIDNLQZLTRD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 429.46, ALogP 2.7, HBA 9, HBD 3, PSA 131.9, QED 0.4
Compound (SMILES): CC[C@@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1
InChIKey: QMTVQFUSOXHPSA-YHVXIASJSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 413.5, ALogP 3.92, HBA 7, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)c1cccc(F)c1
InChIKey: FXZPQNIHNJKMLA-WYXXSATOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.52, ALogP 4.3, HBA 7, HBD 3, PSA 113.44, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2n[s+]([O-])nc2N[C@@H](c2ccccc2)C(C)(C)C)c1O
InChIKey: XFJBABVMOSLUTO-AHWGAIPKSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.56, ALogP 4.55, HBA 7, HBD 3, PSA 113.44, QED 0.38
Compound (SMILES): CC[C@@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1
InChIKey: BGHMYZUFTBKLKU-RNHBAAACSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 417.49, ALogP 3.82, HBA 8, HBD 3, PSA 126.58, QED 0.39
Compound (SMILES): CC[C@@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)c1cc(C(C)C)co1
InChIKey: FKEAPOKGKRZRRW-ABLSDCBGSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.55, ALogP 4.63, HBA 8, HBD 3, PSA 126.58, QED 0.34
Compound (SMILES): Cc1cc([C@H](Nc2n[s+]([O-])nc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)oc1C
InChIKey: GEWHNBHOBDABRZ-WYXXSATOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.55, ALogP 4.37, HBA 8, HBD 3, PSA 126.58, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: KAJHXHOIEARPHN-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 372.47, ALogP 0.91, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2n[s+]([O-])nc2N[C@@H](c2ccco2)C2(C)CC2)c1O
InChIKey: CMANXHXTSWTYRG-XSTXYMSBSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 429.5, ALogP 3.9, HBA 8, HBD 3, PSA 126.58, QED 0.38
Compound (SMILES): Cc1cc(N2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)ccc1C#N
InChIKey: ZUTQIHRPMPHINT-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.48, ALogP 0.78, HBA 6, HBD 3, PSA 108.7, QED 0.51
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCOc1cccc(-c2cnn[nH]2)c1
InChIKey: CXGKFTZPINCGQW-XMTFNYHQSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Geobacillus stearothermophilus
UniProt: P94451
Assay: Inhibition of alpha glucosidase from bacillus stearothermophilus
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.43, ALogP -0.61, HBA 8, HBD 5, PSA 134.96, QED 0.38
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOc1cccc(-c2cnn[nH]2)c1
InChIKey: RXTFDMXGUDWPDQ-IYWMVGAKSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Geobacillus stearothermophilus
UniProt: P94451
Assay: Inhibition of alpha glucosidase from bacillus stearothermophilus
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.48, ALogP 0.17, HBA 8, HBD 5, PSA 134.96, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: DGAMSHZGOPNBKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.51, ALogP 3.97, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCOc1cccc(-c2cnn[nH]2)c1
InChIKey: MVQWHGULSMYMBF-CIAFKFPVSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Geobacillus stearothermophilus
UniProt: P94451
Assay: Inhibition of alpha glucosidase from bacillus stearothermophilus
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 434.54, ALogP 0.95, HBA 8, HBD 5, PSA 134.96, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2nccc3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: ONBUUUTZCOSQAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 409.51, ALogP 3.97, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1S(=O)(=O)N1CCCCC1
InChIKey: WFVQFUWEGQXOAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.51, ALogP 3.97, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2n[s+]([O-])nc2N[C@@H](c2ccco2)C(C)(C)C)c1O
InChIKey: PISGUALHIYOOTC-XSTXYMSBSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.52, ALogP 4.15, HBA 8, HBD 3, PSA 126.58, QED 0.39
Compound (SMILES): Cc1ccc([C@H](Nc2n[s+]([O-])nc2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: HNQKLXTUDLBLDQ-AUBGMPCYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.55, ALogP 4.46, HBA 8, HBD 3, PSA 126.58, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WKQUYZQZMVHYFW-HOTGVXAUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.89, ALogP 1.25, HBA 5, HBD 3, PSA 84.91, QED 0.53
Compound (SMILES): CC(C)c1cccc(N2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: NNEYUWWQEQYTDH-OALUTQOASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.52, ALogP 1.72, HBA 5, HBD 3, PSA 84.91, QED 0.53
Compound (SMILES): Cc1cccc(C2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: QWCJOBSHHHILCA-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 371.48, ALogP 1.96, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: GNZQSAUOKCWSHO-PMACEKPBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.54, ALogP 2.78, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIKey: WGZHAWNJBUSXGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.91, ALogP 4.08, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIKey: NUSRBMGAJKAGCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.94, ALogP 4.1, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: OZGMDLMBOCCJJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.91, ALogP 4.08, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: BXKQFHCGDMDFFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.91, ALogP 4.08, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: PMWCAKMTCWRRHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.49, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: DCXSNSMWJTWHKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 372.49, ALogP 3.73, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCCCC1
InChIKey: QHLUJWDFVXVLJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.46, ALogP 4.44, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: MFDOGRWACASIFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.56, ALogP 2.83, HBA 5, HBD 1, PSA 100.62, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC2(C)CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: KKFWUXSGRCZZOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.54, ALogP 3.62, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: SJEJLXFLDJTETB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.51, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: XANRBWBVZULVIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.54, ALogP 3.57, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)C2CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: AYBQOVJDZGPZSZ-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.57, ALogP 3.87, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C)C2CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: AYBQOVJDZGPZSZ-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.57, ALogP 3.87, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: AWCFNACDWIHNIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 350.48, ALogP 2.8, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N2CCCC3CCCCC32)cc1S(=O)(=O)N1CCCCC1
InChIKey: BCVVZQTVNPNDRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.58, ALogP 3.96, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCCCC1
InChIKey: NVVMJDVPXDWPFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.58, ALogP 3.82, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCCCC1
InChIKey: NVVMJDVPXDWPFF-ICSRJNTNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.58, ALogP 3.82, HBA 3, HBD 0, PSA 57.69, QED 0.77