lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccccc1O
InChIKey: SIJDFZKBANXYHS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.46, ALogP 4.67, HBA 6, HBD 1, PSA 70.32, QED 0.63
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccccc2O)c1C#N
InChIKey: QVVWJHAOXIWUHG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 319.41, ALogP 4.19, HBA 5, HBD 2, PSA 81.32, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: JXLQKYFQQIQLFY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 421.54, ALogP 4.99, HBA 8, HBD 0, PSA 77.78, QED 0.44
Compound (SMILES): COc1cc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc(OC)c1OC
InChIKey: ADDBLBULCSGDJR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.49, ALogP 4.51, HBA 7, HBD 1, PSA 88.78, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(O)c(O)c(O)c1
InChIKey: QRXMSYDWMLLMGF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 379.46, ALogP 4.08, HBA 8, HBD 3, PSA 110.78, QED 0.41
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2cc(O)c(O)c(O)c2)c1C#N
InChIKey: DGJOMQLSYQRKEP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.41, ALogP 3.6, HBA 7, HBD 4, PSA 121.78, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(OC)c(OC)c1
InChIKey: SAHPZOMEOHDPLX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 391.51, ALogP 4.98, HBA 7, HBD 0, PSA 68.55, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc1OC
InChIKey: ZELFPARDICXKCT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.46, ALogP 4.5, HBA 6, HBD 1, PSA 79.55, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)c(O)c1
InChIKey: JFHOOWDTITWEIJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.46, ALogP 4.38, HBA 7, HBD 2, PSA 90.55, QED 0.47
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(O)c(O)c2)c1C#N
InChIKey: ULJZICYJVOKVTR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.41, ALogP 3.9, HBA 6, HBD 3, PSA 101.55, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(OC)cc(OC)c1
InChIKey: BYHZHMAFSFZAET-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 391.51, ALogP 4.98, HBA 7, HBD 0, PSA 68.55, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1
InChIKey: VFTWXLGCJTXXTF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.46, ALogP 4.5, HBA 6, HBD 1, PSA 79.55, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(O)cc(O)c1
InChIKey: KZMJDUPDYNIFGT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 363.46, ALogP 4.38, HBA 7, HBD 2, PSA 90.55, QED 0.61
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2cc(O)cc(O)c2)c1C#N
InChIKey: BVOHKPOJDKJGOQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 3.9, HBA 6, HBD 3, PSA 101.55, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(OC)cc1OC
InChIKey: HGSKVKVCKYYMSX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.51, ALogP 4.98, HBA 7, HBD 0, PSA 68.55, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c(OC)c1
InChIKey: DYPUAMPPRLBFRH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.46, ALogP 4.5, HBA 6, HBD 1, PSA 79.55, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)cc1O
InChIKey: XFTYADLXWBHJAO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 363.46, ALogP 4.38, HBA 7, HBD 2, PSA 90.55, QED 0.61
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(C#N)cc1
InChIKey: AQYRASGVPDDNPT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.47, ALogP 4.84, HBA 6, HBD 0, PSA 73.88, QED 0.57
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(C#N)cc2)c1C#N
InChIKey: AATLSBQUWZMTKX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.42, ALogP 4.36, HBA 5, HBD 1, PSA 84.88, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(C#N)c1
InChIKey: NRWQXZGMOPQUSF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 356.47, ALogP 4.84, HBA 6, HBD 0, PSA 73.88, QED 0.57
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2cccc(C#N)c2)c1C#N
InChIKey: YCOIEWVJGZZCHE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.42, ALogP 4.36, HBA 5, HBD 1, PSA 84.88, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1Nc1ccccc1
InChIKey: VZVULEBRMPVZNB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 346.48, ALogP 5.04, HBA 6, HBD 1, PSA 62.12, QED 0.59
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1Nc1ccc(Cl)cc1
InChIKey: XYXYBWNVCHDXCD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.92, ALogP 5.69, HBA 6, HBD 1, PSA 62.12, QED 0.51
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(Nc2ccc(Cl)cc2)c1C#N
InChIKey: NWAYOQLTBOMNQC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 352.87, ALogP 5.22, HBA 5, HBD 2, PSA 73.12, QED 0.72
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1Oc1ccccc1
InChIKey: JWZGYMGHNSPQPA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.46, ALogP 5.09, HBA 6, HBD 0, PSA 59.32, QED 0.54
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(Oc2ccc(Cl)cc2)c1C#N
InChIKey: QHYLSDKTPRXXTJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 353.85, ALogP 5.26, HBA 5, HBD 1, PSA 70.32, QED 0.74
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(Cc2ccccc2)c1C#N
InChIKey: FUGJPOMGWOUGAA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 317.44, ALogP 4.41, HBA 4, HBD 1, PSA 61.09, QED 0.83
Compound (SMILES): Cc1cc(O)cc2c1Oc1cc(O)cc(C)c1C(=O)O2
InChIKey: KCAVPBLHZJMMLN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 272.26, ALogP 3.04, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): O=CN(O)C(Cc1ccc(C(=O)O)cc1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: VZDQUYBTCHUAJS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.48, ALogP 4.31, HBA 7, HBD 2, PSA 130.44, QED 0.21
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H]1CCCO1
InChIKey: QYMSAHRHXPUNSA-MUMRKEEXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.44, ALogP 3.55, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): CC1(C)OC[C@H](CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: GPQULZGUYNODGJ-FUBQLUNQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.29
Compound (SMILES): COc1ccccc1/C=C1\N=C2SCCCN2C1=O
InChIKey: RAWGXWUDNKRGHQ-LUAWRHEFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.37, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)cc1OC
InChIKey: KPWCPPBAOAAQRC-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): COc1cccc(/C=C2\N=C3SCCCN3C2=O)c1OC
InChIKey: BEJABIGGCSYDJF-LUAWRHEFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)c(OC)c1
InChIKey: VJGBJSCFWTWOIR-WQLSENKSSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at human GPR35 assessed as reduction of zaprinast-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): CC(C)c1ccc(/C=C2\N=C3SCCCN3C2=O)cc1
InChIKey: ONQXDSAOZGJTQF-UVTDQMKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.4, ALogP 3.49, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C3SCCCN3C2=O)cc1
InChIKey: NZVVIFOMXVSSOZ-RAXLEYEMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 2.43, HBA 4, HBD 0, PSA 35.91, QED 0.78
Compound (SMILES): O=C1/C(=C/c2cccc(Oc3ccccc3)c2)N=C2SCCCN12
InChIKey: AFDRRYWYTXYOJI-LGMDPLHJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 336.42, ALogP 4.15, HBA 4, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3)c2)N=C2SCCCN12
InChIKey: WYZZEBCEIWNKCQ-AQTBWJFISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 350.44, ALogP 3.94, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: XJBQRMOGMULGPP-PDGQHHTCSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at human GPR35 assessed as reduction of zaprinast-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.89, ALogP 4.6, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)N=C2SCCCN12
InChIKey: STEMEZOWSYEKBF-PDGQHHTCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.89, ALogP 4.6, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)N=C2SCCCN12
InChIKey: XHZPDJWLDJSJEG-ZDLGFXPLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 419.33, ALogP 5.25, HBA 4, HBD 0, PSA 41.9, QED 0.64
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)N=C2SCCCN12
InChIKey: OFXGLLJUEZXTBC-WQRHYEAKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.33, ALogP 5.25, HBA 4, HBD 0, PSA 41.9, QED 0.64
Compound (SMILES): O=C(Oc1cccc(/C=C2\N=C3SCCCN3C2=O)c1)c1ccccc1
InChIKey: QFKUTMZIJHAEGY-LGMDPLHJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.58, HBA 5, HBD 0, PSA 58.97, QED 0.47
Compound (SMILES): O=C(Oc1cccc(/C=C2\N=C3SCCCN3C2=O)c1)c1ccc(Cl)cc1
InChIKey: OJQWPKHJTWYDHA-ATVHPVEESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.87, ALogP 4.24, HBA 5, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): O=C1/C(=C/C=C/c2ccccc2)N=C2SCCCN12
InChIKey: JUDWZGFRAKZCAL-VEJZVKIUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 2.92, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C1N=C2SCCCN2/C1=C\C=C\c1ccccc1
InChIKey: APRBPPZVNUNKCS-VEJZVKIUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 2.92, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)N=C2SCCCCN12
InChIKey: SMXWEELYOFIWGW-JXAWBTAJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.44, ALogP 4.42, HBA 3, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cccc(Oc3ccccc3)c2)N=C2SCCCCN12
InChIKey: MVJJGIOLTJZDSD-JXAWBTAJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.44, ALogP 4.55, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3)c2)N=C2SCCCCN12
InChIKey: TYPYKTGWUCNEDE-RGEXLXHISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.47, ALogP 4.33, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCCN12
InChIKey: ZUALWPVGMXNPBN-UYRXBGFRSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at human GPR35 assessed as reduction of zaprinast-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)N=C2SCCCCN12
InChIKey: DFGYYJBCGOVQHP-UYRXBGFRSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at human GPR35 assessed as reduction of zaprinast-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)N=C2SCCCCN12
InChIKey: NEHXBXHIBHJACX-UYRXBGFRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)N=C2SCCCCN12
InChIKey: WHWVZMKQQBJZQV-ODLFYWEKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.36, ALogP 5.64, HBA 4, HBD 0, PSA 41.9, QED 0.59
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(F)cc3)c2)N=C2SCCCCN12
InChIKey: LTOMIGDXDJJDTE-UYRXBGFRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.46, ALogP 4.47, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): CCOC(=O)COc1cccc(/C=C2\N=C3SCCCCN3C2=O)c1
InChIKey: PHXLKIQQLZJXSP-PTNGSMBKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.69, HBA 6, HBD 0, PSA 68.2, QED 0.6
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: OKEQUIXTUXJQNT-SXUGAWPOSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity against human GPR18 expressed in CHO cells assessed as reduction in delta9-THC-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.67, ALogP 2.36, HBA 11, HBD 7, PSA 203.44, QED 0.04
Compound (SMILES): O=C1/C(=C/c2ccccc2)N=C2SCCCN12
InChIKey: VPVLVCLXJKWFTA-LUAWRHEFSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at human GPR35 assessed as reduction of zaprinast-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.32, ALogP 2.36, HBA 3, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)N=C2SCCCN12
InChIKey: SBWMAEWKXXBSGJ-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2)N=C2SCCCN12
InChIKey: GWJYZCALWBDHTL-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)N=C2SCCCN12
InChIKey: QIOSBVONOYJYHD-FLIBITNWSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at human GPR35 assessed as reduction of zaprinast-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2Cl)N=C2SCCCN12
InChIKey: PBHQXZWCGJMABF-YFHOEESVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.21, ALogP 3.67, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)N=C2SCCCN12
InChIKey: PDVQMRNULGDUHO-WDZFZDKYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.21, ALogP 3.67, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2c(Cl)cccc2Cl)N=C2SCCCN12
InChIKey: PCLSYWYZRQXVAJ-XFFZJAGNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.21, ALogP 3.67, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6cccnc6[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: GBEUKTWTUSPHEE-JWJWXJQQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from Androgen receptor expressed in human MDA-MB-453 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 479.6, ALogP 4.13, HBA 4, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(CC)NC(c2ccccc2)=CC1c1ccccc1
InChIKey: DSRLLQOHJOEKEZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 333.43, ALogP 4.64, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1
InChIKey: BWRLTXMPYHAFDY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 353.85, ALogP 4.91, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccccc1
InChIKey: HZKGSGWGVFPUFT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 289.38, ALogP 4.28, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CC1=C(C(=O)SC(C)(C)C)C(c2ccccc2)C=C(c2ccccc2)N1
InChIKey: COZFLQRHDQMCDS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 95800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 363.53, ALogP 5.75, HBA 3, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1ccc(C2C=C(c3ccccc3)NC(C)=C2C(=O)SC(C)(C)C)cc1
InChIKey: RGSQYERELHRACU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 393.55, ALogP 5.76, HBA 4, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CC1=C(C(=O)SC(C)(C)C)C(c2ccc(Br)cc2)C=C(c2ccc(C)cc2)N1
InChIKey: UNQJQSRUEFSRIG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 456.45, ALogP 6.82, HBA 3, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): CC1=C(C(=O)SC(C)(C)C)C(c2ccc(C)cc2)C=C(c2ccccc2)N1
InChIKey: ZSGWOJWFYYVXLK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 377.55, ALogP 6.06, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CC1=C(C(=O)SC(C)(C)C)C(c2ccc(C)cc2)C=C(c2ccc(C)cc2)N1
InChIKey: LLDHTTUPQLNXDV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.58, ALogP 6.36, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccc(C)cc2)=CC1c1cccs1
InChIKey: RNCVNIOVMAWDNH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 339.46, ALogP 4.62, HBA 4, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC1=C(C(=O)SC(C)(C)C)C(/C(C)=C/c2ccccc2)C=C(c2ccccc2)N1
InChIKey: MKONNNAFOIOGDI-FBMGVBCBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 403.59, ALogP 6.68, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccccc1
InChIKey: PPBLJZVNNCYRIG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 319.4, ALogP 4.25, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LCIQFCBYTOZSAR-UWUGKGPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 662.86, ALogP 3.53, HBA 10, HBD 4, PSA 151.98, QED 0.25
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: YGEGMWGMNMIZDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.87, ALogP 5, HBA 7, HBD 2, PSA 94.6, QED 0.56
Compound (SMILES): CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: XYZNPRRSDJXCBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 430.89, ALogP 5.39, HBA 7, HBD 2, PSA 94.6, QED 0.46
Compound (SMILES): CCOC(=O)Nc1cc(Cl)c(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: VICRGMHHXOINSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 437.28, ALogP 5.27, HBA 7, HBD 2, PSA 94.6, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cc(Cl)c(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: SESGSQQDLZGSBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 436.3, ALogP 4.84, HBA 6, HBD 3, PSA 97.4, QED 0.51
Compound (SMILES): CCCCNC(=O)Nc1cc(Cl)c(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: QVAYUKALNWYHRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 464.35, ALogP 5.62, HBA 6, HBD 3, PSA 97.4, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(C)=O)c(C)c3)c2cc1OC.Cl
InChIKey: WRLWZGXZCDUDFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.66, HBA 6, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): CCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: FWDUFEHJEOZVFW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.05, HBA 6, HBD 2, PSA 85.37, QED 0.68
Compound (SMILES): CCCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: STRHLIHSIVLDEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 380.45, ALogP 4.44, HBA 6, HBD 2, PSA 85.37, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: JPOVNOHWSGTMJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.48, ALogP 4.83, HBA 6, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1C.Cl
InChIKey: BZIDOYRTKAPMGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 467.57, ALogP 4.98, HBA 8, HBD 2, PSA 97.84, QED 0.41
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OCCN(CC)CC)cc23)cc1C.Cl
InChIKey: OWPSKEHHBNUROM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 467.57, ALogP 4.98, HBA 8, HBD 2, PSA 97.84, QED 0.41
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN4CCCCC4)c(OC)cc23)cc1C.Cl
InChIKey: CINTYJXSTIXXGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 479.58, ALogP 5.12, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: OOLYGGOEVPIMQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 535.69, ALogP 5.82, HBA 5, HBD 4, PSA 95.15, QED 0.19
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: MBKDKHIIZHYJTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 549.72, ALogP 6.21, HBA 5, HBD 4, PSA 95.15, QED 0.17
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: VYWFOHVIUYHPNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 563.75, ALogP 6.6, HBA 5, HBD 4, PSA 95.15, QED 0.15
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: PKGYZDAFSIPMQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 591.8, ALogP 7.38, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: FHATWAGGQYRQPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 549.72, ALogP 6.21, HBA 5, HBD 4, PSA 95.15, QED 0.17
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: SCHQCMNAPKJPQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 563.75, ALogP 6.6, HBA 5, HBD 4, PSA 95.15, QED 0.15
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: LDXYGTJNLGRHJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 577.77, ALogP 6.99, HBA 5, HBD 4, PSA 95.15, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: QTBDNYWBQSZWHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 605.83, ALogP 7.77, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: AOVPNGCKZMQENI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 577.77, ALogP 6.99, HBA 5, HBD 4, PSA 95.15, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: VNQRCHATDCVDNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 591.8, ALogP 7.38, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: JDRMLVJCKYUDNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 605.83, ALogP 7.77, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: GBZZPKKWNBBTAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 633.88, ALogP 8.55, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: UAYCTIQFWGSWCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 591.8, ALogP 7.38, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: FRQTXBXXLGDXFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 605.83, ALogP 7.77, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: KIBXKBOGHTXWAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 8.09 nM (pChEMBL 8.09000015258789)
Descriptors: MW 619.85, ALogP 8.16, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: QQVRUADRNZCKIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 647.91, ALogP 8.94, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: QYMLZRHRRKIIJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 605.83, ALogP 7.77, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: SAXDXBYFFVMTOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 619.85, ALogP 8.16, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: PZQLXTFQBSNEQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 633.88, ALogP 8.55, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: LPEGXXJNGPFEMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 661.94, ALogP 9.33, HBA 5, HBD 4, PSA 95.15, QED 0.08