lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cl.NCC1CC1c1cc(F)c(F)cc1OCCF
InChIKey: LLJLIQBITIQSJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(F)cc1OCCF
InChIKey: DONNJXVUHXCJHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: BFKVRYNWYCDLDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: YHHAEGAFEUZTKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): C=CCOc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: PPGSSOHTEFDPQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 272.18, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: JRDORSXUUGUHGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): COc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: PLYUWWSULGPEOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1Cl
InChIKey: CQZYWGQCJACRGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ALYNXQPRNHJMPO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using Biophen CS-21(66) as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.54, HBA 6, HBD 2, PSA 99.88, QED 0.2
Compound (SMILES): Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: LNGOACYVBRPKCR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using Biophen CS-21(66) as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 502.51, ALogP 6.41, HBA 6, HBD 2, PSA 99.88, QED 0.19
Compound (SMILES): O=C(NC(c1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: YPYKNZPTAOGMPI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using Biophen CS-21(66) as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.46, ALogP 6.67, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: SUERLEAEQXSRKX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using Biophen CS-21(66) as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.37, ALogP 4.84, HBA 4, HBD 3, PSA 97.43, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CSTAEACZUNFQMP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using Biophen CS-21(66) as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.4, ALogP 4.89, HBA 4, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21
InChIKey: RYCBSFIKWACFBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 518.07, ALogP 5.04, HBA 8, HBD 1, PSA 88.83, QED 0.37
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(CC[C@@](O)(CC(=O)O)C(=O)O)cc1
InChIKey: QNFWRHKLBLSSPB-MRXNPFEDSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 294.35, ALogP 2.21, HBA 3, HBD 3, PSA 94.83, QED 0.75
Compound (SMILES): COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
InChIKey: FGYMJXFSHBLHLW-CYBMUJFWSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.28, ALogP 0.62, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: CTEGQKDJTBWFHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 mAChR expressed in FIpIn-CHO cells after 4 hrs by scintillation counting method in the presence of ACh
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 311.79, ALogP 2.74, HBA 5, HBD 2, PSA 77.24, QED 0.91
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2
InChIKey: SIKYDKLGPWRPMZ-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 2.03, HBA 8, HBD 1, PSA 110.08, QED 0.72
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2
InChIKey: BGAJNPLDJJBRHK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): Cl.NOCc1cccc(Cl)c1
InChIKey: PZPCEIVCWGWHCC-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: BXQVEFQXOWJFLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.87, ALogP 5.4, HBA 4, HBD 0, PSA 70.82, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: IHWFCBNZRRITRU-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A L31V mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 843.02
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: KXZBJOSVAGHWQS-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A Y93C mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 843.02
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: IQDAWMWSGXPSNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from 5-HT2C receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 329.4, ALogP 2.21, HBA 7, HBD 3, PSA 101.1, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N(C)C)=NC3(CCCCC3)N2)c1
InChIKey: XMHPSFHTLVKATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from 5-HT2C receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.46, ALogP 2.81, HBA 7, HBD 2, PSA 78.32, QED 0.81
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from 5-HT2C receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: MWRXFEODZOVBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from 5-HT2C receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1897 nM (pChEMBL 5.71999979019165)
Descriptors: MW 328.42, ALogP 1.78, HBA 6, HBD 4, PSA 103.9, QED 0.68
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1F
InChIKey: MKDIHNLGIBZCHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: YASCELUJQFTHGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: MJLDXOHMJFYWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: MSCOUTAOTYHWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cl.NCC1CC1c1cc(F)c(F)cc1OCCF
InChIKey: LLJLIQBITIQSJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(F)cc1OCCF
InChIKey: DONNJXVUHXCJHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: BFKVRYNWYCDLDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: YHHAEGAFEUZTKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): C=CCOc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: PPGSSOHTEFDPQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 272.18, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: JRDORSXUUGUHGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): COc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: PLYUWWSULGPEOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1Cl
InChIKey: CQZYWGQCJACRGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ALYNXQPRNHJMPO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using Biophen CS-21(66) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.54, HBA 6, HBD 2, PSA 99.88, QED 0.2
Compound (SMILES): Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: LNGOACYVBRPKCR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Biophen CS-11(32) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.51, ALogP 6.41, HBA 6, HBD 2, PSA 99.88, QED 0.19
Compound (SMILES): O=C(NC(c1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: YPYKNZPTAOGMPI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using Biophen CS-21(66) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.46, ALogP 6.67, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: SUERLEAEQXSRKX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using Biophen CS-21(66) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.37, ALogP 4.84, HBA 4, HBD 3, PSA 97.43, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CSTAEACZUNFQMP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using Biophen CS-21(66) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.4, ALogP 4.89, HBA 4, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21
InChIKey: RYCBSFIKWACFBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 518.07, ALogP 5.04, HBA 8, HBD 1, PSA 88.83, QED 0.37
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
InChIKey: FGYMJXFSHBLHLW-CYBMUJFWSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.28, ALogP 0.62, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: CTEGQKDJTBWFHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 mAChR expressed in FIpIn-CHO cells after 4 hrs by scintillation counting method in the presence of ACh
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.79, ALogP 2.74, HBA 5, HBD 2, PSA 77.24, QED 0.91
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2
InChIKey: SIKYDKLGPWRPMZ-LBPRGKRZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 2.03, HBA 8, HBD 1, PSA 110.08, QED 0.72
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2
InChIKey: BGAJNPLDJJBRHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): Cl.NOCc1cccc(Cl)c1
InChIKey: PZPCEIVCWGWHCC-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: BXQVEFQXOWJFLQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.87, ALogP 5.4, HBA 4, HBD 0, PSA 70.82, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: IHWFCBNZRRITRU-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A Y93C mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 843.02
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: KXZBJOSVAGHWQS-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A Y93H mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 843.02
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: IQDAWMWSGXPSNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from 5-HT3 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 2.21, HBA 7, HBD 3, PSA 101.1, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N(C)C)=NC3(CCCCC3)N2)c1
InChIKey: XMHPSFHTLVKATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from 5-HT3 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.46, ALogP 2.81, HBA 7, HBD 2, PSA 78.32, QED 0.81
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from 5-HT3 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: MWRXFEODZOVBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from 5-HT3 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 1.78, HBA 6, HBD 4, PSA 103.9, QED 0.68
Compound (SMILES): COc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: MJLDXOHMJFYWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: MSCOUTAOTYHWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(F)cc1OCCF
InChIKey: DONNJXVUHXCJHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: YHHAEGAFEUZTKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: JRDORSXUUGUHGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): COc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: PLYUWWSULGPEOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ALYNXQPRNHJMPO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Biophen CS-11(32) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.54, HBA 6, HBD 2, PSA 99.88, QED 0.2
Compound (SMILES): O=C(NC(c1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: YPYKNZPTAOGMPI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Biophen CS-11(32) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.46, ALogP 6.67, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: SUERLEAEQXSRKX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Biophen CS-11(32) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.37, ALogP 4.84, HBA 4, HBD 3, PSA 97.43, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CSTAEACZUNFQMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Biophen CS-11(32) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.4, ALogP 4.89, HBA 4, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in lysed HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
InChIKey: FGYMJXFSHBLHLW-CYBMUJFWSA-N
Target: Solute carrier family 13 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13183
Assay: Inhibition of NaDC1 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.28, ALogP 0.62, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 2532 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2
InChIKey: SIKYDKLGPWRPMZ-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 2.03, HBA 8, HBD 1, PSA 110.08, QED 0.72
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2
InChIKey: BGAJNPLDJJBRHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using 3-butyryl-7-methoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: BXQVEFQXOWJFLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]R21412 from mGluR5 in male human post mortem parietal cortical tissue after 30 mins by scintillation counting method
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 422.87, ALogP 5.4, HBA 4, HBD 0, PSA 70.82, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: IHWFCBNZRRITRU-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A Y93H mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 843.02
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: KXZBJOSVAGHWQS-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A L31V mutant in HCV genotype 1b assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 843.02
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: IQDAWMWSGXPSNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from 5-HT5A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 329.4, ALogP 2.21, HBA 7, HBD 3, PSA 101.1, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N(C)C)=NC3(CCCCC3)N2)c1
InChIKey: XMHPSFHTLVKATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from 5-HT5A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.46, ALogP 2.81, HBA 7, HBD 2, PSA 78.32, QED 0.81
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from 5-HT5A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: MWRXFEODZOVBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from 5-HT5A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 994 nM (pChEMBL 6)
Descriptors: MW 328.42, ALogP 1.78, HBA 6, HBD 4, PSA 103.9, QED 0.68
Compound (SMILES): COc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: MJLDXOHMJFYWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: MSCOUTAOTYHWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(F)cc1OCCF
InChIKey: DONNJXVUHXCJHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: YHHAEGAFEUZTKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: JRDORSXUUGUHGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): COc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: PLYUWWSULGPEOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ALYNXQPRNHJMPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by 5-5'-Dithiobis(2 nitrobenzoic acid)-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.54, HBA 6, HBD 2, PSA 99.88, QED 0.2
Compound (SMILES): O=C(NC(c1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: YPYKNZPTAOGMPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by 5-5'-Dithiobis(2 nitrobenzoic acid)-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.46, ALogP 6.67, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: SUERLEAEQXSRKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by 5-5'-Dithiobis(2 nitrobenzoic acid)-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.37, ALogP 4.84, HBA 4, HBD 3, PSA 97.43, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CSTAEACZUNFQMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by 5-5'-Dithiobis(2 nitrobenzoic acid)-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.4, ALogP 4.89, HBA 4, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44