lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c(C)c1C(C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: KNSSBXCHRPNPDS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay I : For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 receptors, were washed with HEPES (10 mM, pH 7.5), scraped off the culture plates with the same buffer, and centrifuged at 4 C for 5 min at 2500 x g. The cell pellet was either stored at -80 C or used directly. Before the experiments, cell membranes were re-suspended in binding assay buffer (10 mM HEPES, 0.5% (w/v) bovine serum albumin, pH 7.5) by homogenisation with a Polytron homogeniser at 50 Hz for 20 s. In competition experiments, cell homogenates (150μΙ) were incubated in assay buffer (10 mM HEPES, pH 7.5, 0.5 % (w/v) bovine serum albumin, 5 mM MgCI2, 1 mMCaCI2, and tween 0.05%) for 1 h at room temperature with about 100 pM of the radioligand ([125l]orexin A, 2100 Ci/mmole, 50 μΙ), and with various concentrations of compounds of the invention (50 μΙ) in triplicates.
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.47, ALogP 4.25, HBA 6, HBD 2, PSA 97.72, QED 0.44
Compound (SMILES): COc1ccccc1C(C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: PHQZHIDSSMQLSG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COc1cccc(C(C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)c1
InChIKey: XICVVFDXUOCBKP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): CC(NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccn1
InChIKey: HXYCWSRDMNSHFN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 455.44, ALogP 4.31, HBA 6, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): CC(NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1cccnc1
InChIKey: UEIIOMUQEUVWNY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.44, ALogP 4.31, HBA 6, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COc1ccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1
InChIKey: GUDQJFKBBOAOIC-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay I : For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 receptors, were washed with HEPES (10 mM, pH 7.5), scraped off the culture plates with the same buffer, and centrifuged at 4 C for 5 min at 2500 x g. The cell pellet was either stored at -80 C or used directly. Before the experiments, cell membranes were re-suspended in binding assay buffer (10 mM HEPES, 0.5% (w/v) bovine serum albumin, pH 7.5) by homogenisation with a Polytron homogeniser at 50 Hz for 20 s. In competition experiments, cell homogenates (150μΙ) were incubated in assay buffer (10 mM HEPES, pH 7.5, 0.5 % (w/v) bovine serum albumin, 5 mM MgCI2, 1 mMCaCI2, and tween 0.05%) for 1 h at room temperature with about 100 pM of the radioligand ([125l]orexin A, 2100 Ci/mmole, 50 μΙ), and with various concentrations of compounds of the invention (50 μΙ) in triplicates.
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1
InChIKey: GUDQJFKBBOAOIC-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 2287 nM (pChEMBL 5.639999866485596)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1[C@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: KNSSBXCHRPNPDS-LBPRGKRZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.47, ALogP 4.25, HBA 6, HBD 2, PSA 97.72, QED 0.44
Compound (SMILES): Cc1n[nH]c(C)c1[C@@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: KNSSBXCHRPNPDS-GFCCVEGCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 472.47, ALogP 4.25, HBA 6, HBD 2, PSA 97.72, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1
InChIKey: KSZRPNZKQXWNEQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.45, ALogP 4.36, HBA 6, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1
InChIKey: OFEXDHUBLMOHCY-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 454.45, ALogP 4.91, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)n[nH]c2n1)c1ccccc1
InChIKey: KFHGSCZEZXGFSX-AWEZNQCLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.43, ALogP 4.9, HBA 4, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): C[C@H](NC(=O)CNc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1
InChIKey: XCGOFXSJHBHNTE-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 453.47, ALogP 4.94, HBA 5, HBD 2, PSA 71.84, QED 0.43
Compound (SMILES): Cc1nn(C)c(C)c1[C@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: VZJOTTKLMKQRID-ZDUSSCGKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.5, ALogP 4.26, HBA 7, HBD 1, PSA 86.86, QED 0.44
Compound (SMILES): Cc1ccc2c(n1)CC[C@@H]2NC(=O)COc1cc(C)c2c(C3CC3)nn(C)c2n1
InChIKey: FVNQXXWGMZMSAA-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay II : For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 receptors, were washed with HEPES (10 mM, pH 7.5), scraped off the culture plates with the same buffer, and centrifuged at 4 C for 5 min at 2500 x g. The cell pellet was either stored at -80 C or used directly. Before the experiments, cell membranes were re-suspended in binding assay buffer (10 mM HEPES, 0.5% (w/v) bovine serum albumin, pH 7.5) by homogenisation with a Polytron homogeniser at 50 Hz for 20 s. In competition experiments, cell homogenates (150μΙ) were incubated in assay buffer (10 mM HEPES, pH 7.5, 0.5 % (w/v) bovine serum albumin, 5 mM MgCI2, 1 mMCaCI2, and tween 0.05%) for 1 h at room temperature with about 1 nM of the radioligand [3H]-SB649868, 66 Ci/mmole, 50 μΙ), and with various concentrations of compounds of the invention (50 μΙ) in triplicates.
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 391.48, ALogP 3.04, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccn3)nn(C)c2n1)c1ccccc1
InChIKey: NAFUUSQAXBQFMU-AWEZNQCLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 455.44, ALogP 4.31, HBA 6, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4ncccn4)nn(C)c3n2)cc1
InChIKey: XEHRVSMGEOQPQE-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.49, ALogP 3.3, HBA 7, HBD 1, PSA 94.82, QED 0.52
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4cnccn4)nn(C)c3n2)cc1
InChIKey: OHTWQRAVWUWAEJ-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.49, ALogP 3.3, HBA 7, HBD 1, PSA 94.82, QED 0.52
Compound (SMILES): Cc1nn(C)c(C)c1C(C)NC(=O)COc1cc(C(F)F)c2c(C3CC3)nn(C)c2n1
InChIKey: HMRNTTNSOLTLME-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.48, ALogP 3.39, HBA 7, HBD 1, PSA 86.86, QED 0.62
Compound (SMILES): Cc1cc2c(cn1)[C@@H](NC(=O)COc1cc(C)c3c(C4CC4)nn(C)c3n1)CC2
InChIKey: WSMBSTCBCDWSLS-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 391.48, ALogP 3.04, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): Cc1nn(C)c(C)c1C(C)NC(=O)COc1cc(C(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: CESWXAPSIOXDGJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 468.51, ALogP 4.18, HBA 7, HBD 1, PSA 86.86, QED 0.44
Compound (SMILES): Cc1[nH]c2c(c1C1(C)NC3=C(C(=O)CC(c4ccccc4)C3)C1=O)C(=O)CC(c1ccccc1)C2
InChIKey: YVWLDFHLGQRPSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 allosteric site (unknown origin)
Measurement: IC50 > 91000 nM (pChEMBL 4.040999889373779)
Descriptors: MW 464.57, ALogP 5.02, HBA 4, HBD 2, PSA 79.03, QED 0.53
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@@H](C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4cnc[nH]4)C(=O)NC(C)(Cc4c(F)cccc4F)C(=O)N3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCc3ccccc3)NC2=O)cc1
InChIKey: NSYZWXZQIZFGOQ-JJHRFMJFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1804.08
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@@H](C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4cnc[nH]4)C(=O)NC(C)(Cc4ccccc4F)C(=O)N3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCc3ccccc3)NC2=O)cc1
InChIKey: CSIIWNHDIKXROH-JJHRFMJFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1786.09
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@@H](C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4cnc[nH]4)C(=O)NC(C)(Cc4ccccc4)C(=O)N3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCc3ccccc3)NC2=O)cc1
InChIKey: VZFTWBACYOLEIM-JJHRFMJFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1768.1
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@@H](C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCc3ccccc3)NC2=O)cc1
InChIKey: GXFXIFZWOSQDQY-HIQGHICLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1754.07
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@@H](C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc4cnc[nH]4)NC(C)=O)C(=O)N[C@@](C)(Cc4c(F)cccc4F)C(=O)N3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCc3ccccc3)NC2=O)cc1
InChIKey: IYPFNWMUIJIVPY-AXRNXOJASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1846.11
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@@H](C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4cnc[nH]4)C(=O)N[C@@](C)(Cc4c(F)cccc4F)C(=O)N3)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CCCc3ccccc3)NC2=O)cc1
InChIKey: MCOQDNFIBWECNM-NAQAZYQPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1914.19
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: PTPFTVYZISIYCE-IJVULZQCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1455.7
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H](CS)C(N)=O)cc1
InChIKey: FBLPGYNYRACILM-GASOIMOHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1584.82
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H](CS)C(N)=O)cc1
InChIKey: GCQRZOXAAZLDFW-HXEVQIOBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1570.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc2ncncc2cc1OCc1ccccc1Cl
InChIKey: QOTJRZOWKVKEEE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 473.75, ALogP 6.81, HBA 4, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc2ncncc2cc1OCc1ccccc1Cl
InChIKey: QTPYBNBJYWVMJR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay
Measurement: IC50 = 2788 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.3, ALogP 6.16, HBA 4, HBD 2, PSA 76.14, QED 0.39
Compound (SMILES): O=C(Nc1cc2ncncc2cc1OCc1cccc(Cl)c1)Nc1cccc2ccccc12
InChIKey: CIGZUVLALLRNKR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.92, ALogP 6.66, HBA 4, HBD 2, PSA 76.14, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc2ncncc2cc1OCc1cccc(F)c1
InChIKey: BNFQFMIEPQWQPW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay
Measurement: IC50 = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 457.29, ALogP 6.3, HBA 4, HBD 2, PSA 76.14, QED 0.37
Compound (SMILES): O=C(Nc1cc2ncncc2cc1OCc1cccc(F)c1)Nc1cccc2ccccc12
InChIKey: NSKONMUHTQGLCV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 438.46, ALogP 6.15, HBA 4, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COCC(N)=N1
InChIKey: ZZUPAAPYPBQGKS-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.8, ALogP 2.59, HBA 5, HBD 2, PSA 89.6, QED 0.9
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)cn1
InChIKey: TWRLXESQDISYIS-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 359.36, ALogP 1.48, HBA 7, HBD 2, PSA 111.72, QED 0.86
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1
InChIKey: VDDPPIGLCDMNCU-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 377.35, ALogP 1.77, HBA 7, HBD 2, PSA 111.72, QED 0.84
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1
InChIKey: VDDPPIGLCDMNCU-DLBZAZTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.35, ALogP 1.77, HBA 7, HBD 2, PSA 111.72, QED 0.84
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F
InChIKey: GIPPQVKFNKABNR-HZPDHXFCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.77, ALogP 3.35, HBA 6, HBD 2, PSA 102.49, QED 0.7
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@]1(F)C(F)(F)F
InChIKey: GIPPQVKFNKABNR-CVEARBPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 449.77, ALogP 3.35, HBA 6, HBD 2, PSA 102.49, QED 0.7
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: RCCXUFNTTANXEO-HZPDHXFCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.78, ALogP 3.05, HBA 6, HBD 2, PSA 102.49, QED 0.73
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1C(F)(F)F
InChIKey: RCCXUFNTTANXEO-JKSUJKDBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.78, ALogP 3.05, HBA 6, HBD 2, PSA 102.49, QED 0.73
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)N=C(N)CO[C@@H]3F)c2)cn1
InChIKey: PXAKVDFZCBAGJB-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 403.39, ALogP 2.16, HBA 7, HBD 2, PSA 111.72, QED 0.79
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: SNYCUVYLIGMAED-QGPPJTFUSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.37, ALogP -0.09, HBA 13, HBD 6, PSA 212.37, QED 0.13
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JYRNKRQKTHSDQB-PIORMBHWSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.72, ALogP -0.16, HBA 12, HBD 6, PSA 212.37, QED 0.18
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: IZZLFNBHULBCLL-AESZWTTRSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 557.7, ALogP -0.04, HBA 14, HBD 7, PSA 258.9, QED 0.13
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]3O)c2n1
InChIKey: RCQOWDJMQNAQFL-KQYNXXCUSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.37, ALogP -0.09, HBA 13, HBD 6, PSA 212.37, QED 0.13
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
InChIKey: HCAOYDQLBKPHRD-UUOKFMHZSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.72, ALogP -0.16, HBA 12, HBD 6, PSA 212.37, QED 0.18
Compound (SMILES): CC(=O)N1CCCc2nc(COc3ccccc3)cn21
InChIKey: QKWVBBLVGAJHMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 271.32, ALogP 1.89, HBA 4, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): CC(=O)N1CCCc2nc(COc3ccccc3)sc21
InChIKey: NHXDOTZFMWBEJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.37, ALogP 3.02, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): CC(=O)N1CCCc2nc(COc3ccccc3)oc21
InChIKey: UZGXLHRQVSILLA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 272.3, ALogP 2.55, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): CC(=O)N1CCCn2nc(COc3ccccc3)c(F)c21
InChIKey: BMDPGHXZAPGTPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 3236 nM (pChEMBL 5.489999771118164)
Descriptors: MW 289.31, ALogP 2.36, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: MLGZKVPTJOZDIX-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.6, ALogP 4.08, HBA 4, HBD 3, PSA 95.66, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccccc3)cc21
InChIKey: SBTLNIGOFFIEFE-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 428.58, ALogP 4.66, HBA 3, HBD 3, PSA 75.35, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3CCCCC3)cc21
InChIKey: BNTZRKSEGYXAIV-AZGAKELHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 435.61, ALogP 4.67, HBA 4, HBD 4, PSA 87.38, QED 0.53
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3CCCCC3)ccc21
InChIKey: VTURHVYLUFXVJQ-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 477.65, ALogP 4.62, HBA 4, HBD 3, PSA 95.66, QED 0.57
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(CC3CCCCC3)cc21
InChIKey: YZFVQCJXMRJONS-RRPNLBNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.62, ALogP 5.2, HBA 3, HBD 3, PSA 75.35, QED 0.59
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: XKVCLVBSFZEOMB-IOWSJCHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 521.66, ALogP 5.24, HBA 4, HBD 3, PSA 95.66, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccc4ccccc4c3)cc21
InChIKey: BOBJJBKOJGWXGL-IOWSJCHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 478.64, ALogP 5.82, HBA 3, HBD 3, PSA 75.35, QED 0.33
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cccc4ccccc34)ccc21
InChIKey: VDUSIGSQGZWLMD-IOWSJCHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 521.66, ALogP 5.24, HBA 4, HBD 3, PSA 95.66, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3cccc4ccccc34)cc21
InChIKey: BDKXSAWAOQTOOB-IOWSJCHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.64, ALogP 5.82, HBA 3, HBD 3, PSA 75.35, QED 0.33
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3Cc4ccccc4C3)ccc21
InChIKey: SDHVKIPCPNNVQK-XZWHSSHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 511.67, ALogP 4.45, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3CCc4ccccc43)cc21
InChIKey: TTXSDEBRWAKODM-PBJPIWIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.63, ALogP 4.82, HBA 4, HBD 4, PSA 87.38, QED 0.42
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3CCc4ccccc43)ccc21
InChIKey: SWFRGHVUTBNYJG-ZWBSKDEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.67, ALogP 4.77, HBA 4, HBD 3, PSA 95.66, QED 0.44
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2O)Cc2ccccc21
InChIKey: RBDZAUOXRXNMMO-WQLSENKSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Cc2ccccc21
InChIKey: PPOMQCAGVJQMEO-GHXNOFRVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)c1ccccc1
InChIKey: QRWXUOIBXUCQKJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.41, ALogP 5.21, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: KMCSNINJDQEUSB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.87, ALogP 5.72, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1
InChIKey: MCCIFKLDYHXXJP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 454.32, ALogP 5.83, HBA 3, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: VBBVMLZXVOZNIK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 443.42, ALogP 6.08, HBA 3, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)CC(CC(=O)O)c3ccccc3)cc2)cc1
InChIKey: DIEDXRCNBQHMSM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.45, ALogP 5.37, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CC(C)c1ccc(Oc2ccc(NC(=O)CC(CC(=O)O)c3ccccc3)cc2)cc1
InChIKey: GVPVRFWYZLQQFM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.51, ALogP 6.19, HBA 3, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): N#Cc1ccc(Oc2ccc(NC(=O)CC(CC(=O)O)c3ccccc3)cc2)cc1
InChIKey: AHYGMNPSLIETGU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.43, ALogP 4.94, HBA 4, HBD 2, PSA 99.42, QED 0.56
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: JUTCCKPVWGLSCN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 444.31, ALogP 6.37, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1)c1ccccc1
InChIKey: GRSLZTOJSVMRGD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 409.87, ALogP 5.72, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2cccc(Br)c2)cc1)c1ccccc1
InChIKey: UJADEKDYGZTGTF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.32, ALogP 5.83, HBA 3, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): O=C1COc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1
InChIKey: LLNGPIQOLNBVEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 487.56, ALogP 2.81, HBA 7, HBD 2, PSA 91.34, QED 0.47
Compound (SMILES): O=C1COc2c(cccc2C2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1
InChIKey: QVTFMRCALHRROQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 486.57, ALogP 3.87, HBA 6, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): O=C1CCc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1
InChIKey: RAWYHWWKZBOKPS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 485.58, ALogP 3.36, HBA 6, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): O=C1CCc2c(cccc2C2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1
InChIKey: DTYXVZRWCMJUOM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.6, ALogP 4.42, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VMATVFNOMSFWNE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 473.53, ALogP 2.91, HBA 7, HBD 2, PSA 99.01, QED 0.38
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2C(=O)COc3ccccc32)CC1
InChIKey: NNRBEHWLAFGHPH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.57, ALogP 3.55, HBA 6, HBD 1, PSA 79.31, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: AJVUWOJCUJMYCS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 472.54, ALogP 3.9, HBA 7, HBD 1, PSA 84.91, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: VFJLUSQFBJYEIR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 470.57, ALogP 3.71, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: RYNOMDCROVJNRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(NC1CCN(CC(O)COc2ccccc2C(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: LRUQDGQDQUKJEI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.56, ALogP 3.55, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: DFHYYUOTBAUYHX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.56, ALogP 4.01, HBA 5, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIKey: MFAWWJPOJNZHOM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIKey: XSYRPGQSNLOMKV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccccc2)CC1
InChIKey: WNTURYBMEBLEJN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.46, ALogP 2.55, HBA 4, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): COc1ccccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: WWJPTIQVZZTQLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): COc1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIKey: NCDRTMQMVMDRCU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIKey: BOXIFJWEKQNIOS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccccc2C(F)(F)F)CC1
InChIKey: UMNHBQRHGQYCEP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.46, ALogP 3.57, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): COc1cnc(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1
InChIKey: RVYZKEKQLMFLLY-JKSUJKDBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 360.35, ALogP 1.03, HBA 8, HBD 2, PSA 124.61, QED 0.83
Compound (SMILES): COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)cn1
InChIKey: MFDHEHSRVZGAHP-JKSUJKDBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 3467 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.35, ALogP 1.03, HBA 8, HBD 2, PSA 124.61, QED 0.83