lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: AAVHPSORWPTXPA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 355.53, ALogP 3.07, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)C(=O)N(Cc2csc(COc3ccc(F)cc3)n2)CC(C)C)cc1
InChIKey: HHQYKZRYZWXLOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 476.6, ALogP 5.22, HBA 6, HBD 0, PSA 76.57, QED 0.45
Compound (SMILES): [O-][n+]1c(-c2ccc(Br)cc2)nc2c(Br)cccn21
InChIKey: OKCRWCOWRNWOOJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.02, ALogP 3.16, HBA 3, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIKey: MJSKXOIIHARCLW-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 429.49, ALogP 4.85, HBA 5, HBD 2, PSA 53.08, QED 0.62
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(OCc3ccc(C(=O)O)cn3)cc2)c1
InChIKey: LCYBHPNSLOMEAD-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 807.95, ALogP 6.56, HBA 10, HBD 4, PSA 194.6, QED 0.08
Compound (SMILES): N#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNCCO)c1
InChIKey: WFURPYFIAZXDTG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 78.53 nM (pChEMBL 7.110000133514404)
Descriptors: MW 537.02, ALogP 6.28, HBA 7, HBD 2, PSA 100.29, QED 0.2
Compound (SMILES): Oc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4Cl)c23)cc1
InChIKey: FIVUWNLPJKZWSS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 402.31, ALogP 5.98, HBA 5, HBD 2, PSA 58.04, QED 0.41
Compound (SMILES): Cn1cncc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: IQYPMNRUPQZQQR-OAQYLSRUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.95, ALogP 3.74, HBA 9, HBD 0, PSA 106.18, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN2c2ccc(C(F)(F)F)cc2)on1
InChIKey: NCCLVCFBMRRKTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of accumulation of forskolin-stimulated cAMP level incubated for 35 mins by chemiluminescence based assay
Measurement: EC50 = 75.15 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.39, ALogP 4.65, HBA 4, HBD 1, PSA 61.61, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCCCC3=O)nc(N3CCOCC3)n2)cn1
InChIKey: VMNJRUHRPRIOQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5057 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.41, ALogP 2.49, HBA 7, HBD 1, PSA 97.47, QED 0.81
Compound (SMILES): O=C(N[C@@H]1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1)C1CC1
InChIKey: VSCPDLILXGDRHD-LLVKDONJSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 330.41, ALogP 1.88, HBA 4, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): CC(C1CCCCC1)N1C[C@H](O)C[C@]12CCN(C1CCCCC1)C2=O
InChIKey: UTQZVHDRJRCOJG-MDFYDDKXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.53, ALogP 3.33, HBA 3, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCOCC5)n4c3)c3ccccc32)cc1
InChIKey: XNVATZLJKABGJD-URLMMPGGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 620.76, ALogP 6.13, HBA 9, HBD 2, PSA 110.84, QED 0.23
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIKey: SKSUDAWXICVVEY-FBBJSWSOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 705.91, ALogP 7.31, HBA 10, HBD 2, PSA 114.08, QED 0.16
Compound (SMILES): O=C(O)CC(O)(CC(=O)N1CCN(S(=O)(=O)c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)CC1)C(=O)O
InChIKey: PYHLNZSMOIJZLQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 562.51, ALogP -0.61, HBA 10, HBD 5, PSA 227.12, QED 0.23
Compound (SMILES): COC12CNCC1CN(c1ccc3c(c1)CN1[C@H](C)CN(c4ccc(C#N)c5ncccc45)C[C@H]31)C2
InChIKey: STWJRRQLEOCSIF-LJWPGGNMSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at R848 stimulated TRL7 in HEK-Blue hTLR7 cells assessed as inhibition of NF kappa B/Ap-1 activation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 480.62, ALogP 3.3, HBA 7, HBD 1, PSA 67.66, QED 0.62
Compound (SMILES): COc1cccc(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1
InChIKey: XWHLPUSXCOXXOX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 382.39, ALogP 4.54, HBA 4, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCC2CCc3nc(N)sc3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WQOJHMSMEMHFFD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 414.58, ALogP 2.63, HBA 4, HBD 4, PSA 118.42, QED 0.43
Compound (SMILES): CN(c1cnccc1SCc1ccc(-c2ccccc2C(=O)[O-])cc1)c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: XTEHNMJHLKYSNH-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 501.61, ALogP 7.53, HBA 5, HBD 1, PSA 77.22, QED 0.23
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)[C@H]2C[C@@H](c3ccccc3)CN2)CC1
InChIKey: ZOCRTPMGIHWFKT-RTBURBONSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant C-terminal FLAG-tagged human HDAC2 expressed in baculovirus-infected Sf9 cells measured for 2 hrs by fluorescence-based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.45, ALogP 1.75, HBA 5, HBD 1, PSA 72.26, QED 0.9
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(NC(C)=O)cc5)CC4)cn3)CC2)cc1
InChIKey: HVGXPVKSQJFBCU-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 597.72, ALogP 4.18, HBA 7, HBD 2, PSA 120.94, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(F)ccc32)cc1N1CCNCC1
InChIKey: PECOEBMXUCFJPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Biological Assay: The binding affinity of the compound of this invention to human 5-HT6 receptor expressed in CHO cell was evaluated by radioligand binding assay as follows.32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, the compound of the present invention having different test concentrations and a buffer solution were mixed uniformly, and the resulting mixture was incubated at 37° C. for 120 mins, in which the buffer solution was comprised of 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.100 μM of 5-HT was added to the mixture to eliminate nonspecific binding sites. After incubation, the resulting mixture was filtered with glassfabricfilter in vacuo, and the glassfabricfilter should be preimpregnated with 0.3% PEI before filtering and washed with 50 mM of Tris-HCl several times after filtering. After the filter was dried, the radioactivity of the scintillation mixture was determined by liquid scintillation counting with a scintillometer. The reference standard was 5-HT, and IC50 values were calculated from plots of competitive inhibition curves formed based on several inhibition ratios and the corresponding compound concentrations.
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 403.48, ALogP 2.74, HBA 6, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): CN1CCC(n2cc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: KSNJIDXAMSWKBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.33, ALogP 4.41, HBA 5, HBD 2, PSA 83.02, QED 0.43
Compound (SMILES): Fc1ccc(COC2CCN(Cc3cn4ccccc4n3)CC2)cc1F
InChIKey: HNGJYTQPOMPWSQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 357.4, ALogP 3.79, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cc1cccc2c(Nc3ccnc(Nc4cc(CN5CCNCC5)ccc4F)n3)cnnc12
InChIKey: UXJVDSUAKISRHY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 444.52, ALogP 3.76, HBA 8, HBD 3, PSA 90.89, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)CCOCCN2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: WKYKGMDMGSILTF-QSCHNALKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) measured after 90 mins by measuring fluorescence intensity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1006.7
Compound (SMILES): COc1cccc(OC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c1O
InChIKey: HOVCBVRPPZOQBQ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 537.52, ALogP 3.26, HBA 9, HBD 1, PSA 111.71, QED 0.4
Compound (SMILES): Cl.Oc1ccc(Cl)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BGUCJNCHLKWWEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(F)cc2)cc1
InChIKey: JRGVZAVHAKWMKI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 353.35, ALogP 3.33, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): CN(C)CCOc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: KCLKICSVWGPXTL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.58, ALogP 4.8, HBA 6, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: KQRQSNJMXYPROT-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.86, ALogP 2.94, HBA 5, HBD 2, PSA 101.29, QED 0.66
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccc(Br)cc2)n1
InChIKey: GSXFMNDLNSNRMQ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 283.08, ALogP 2.04, HBA 4, HBD 2, PSA 75.35, QED 0.88
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: CQYBUPZZENVLPV-KGLAKQQASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 612.7, ALogP 5.04, HBA 7, HBD 2, PSA 120.03, QED 0.22
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2CC[C@@H](N3CCCC3)C1C2
InChIKey: KFHMCKUPBHRIIT-PJOPYLDSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.35, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl
InChIKey: YTTYYCAUZAPRNY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 569.09, ALogP 4.71, HBA 9, HBD 4, PSA 145, QED 0.23
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC(C)C)cc1)C(C)C)C(=O)OCC
InChIKey: XDKHMUMLLKYJBQ-SBJGAUOOSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 547.65, ALogP 2.14, HBA 8, HBD 3, PSA 149.13, QED 0.21
Compound (SMILES): CCOC(=O)[C@H](NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC)[C@@H](C)CC
InChIKey: SSLLUUKUFXGMDU-UPCLLVRISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 528.63, ALogP 3.07, HBA 9, HBD 3, PSA 127.88, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)c2noc3ccccc23)cc1
InChIKey: ZZMUAPXMNXWVOV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 268.27, ALogP 3.09, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): O=C1NCCOc2cc(F)ccc2CN2CCOc3cn4ncc1c4nc32
InChIKey: ZKSYDANYADIWBT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 369.36, ALogP 1.39, HBA 7, HBD 1, PSA 80.99, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FWRUMOXNJSHAOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(F)ccc1Cl
InChIKey: YOYJIAIEFRYAAG-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 410.25, ALogP 5.81, HBA 3, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(Cc5ccc(C(=O)NO)o5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: LKNZSQAILWSXLZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.73, ALogP 3.95, HBA 10, HBD 4, PSA 161.62, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)C(N)=O
InChIKey: DGFHCELJLORPDV-IWLBMJCGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1155.19
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c(-c4ccncc4)n[nH]c3C(F)(F)F)cc2)c1
InChIKey: HIJLHWROJXCIDE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 444.44, ALogP 4.47, HBA 4, HBD 2, PSA 101.73, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)Nc2cccc(O)c2)cc1
InChIKey: JJSHZYBRPGRBSH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 12420 nM (pChEMBL 4.909999847412109)
Descriptors: MW 283.37, ALogP 3.87, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: YOQHICDEGOTCEU-FTFAESRQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 599.9, ALogP 8.03, HBA 4, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3cccnc3)C2=O)cc1
InChIKey: RDBKADMHALBYIF-DEDYPNTBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 430.48, ALogP 4.26, HBA 4, HBD 2, PSA 88.32, QED 0.47
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cccn2CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: ZCTIETKJPBPXKY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 402.93, ALogP 3.38, HBA 4, HBD 2, PSA 66.37, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(Cn2cc(C(=O)NC3C4CC5CC(C4)CC3C5)c3ccccc32)cc1)NO
InChIKey: LPFUFBXLRJCPLT-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 143.25 nM (pChEMBL 6.840000152587891)
Descriptors: MW 469.59, ALogP 4.76, HBA 4, HBD 3, PSA 83.36, QED 0.28
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(C)C)C2=O
InChIKey: YOIOGYNCIAJKPP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.43, ALogP 4.17, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): N#Cc1ccccc1Cn1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: QFJXOUDDNVLNSK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.33, ALogP 2.73, HBA 6, HBD 0, PSA 80.8, QED 0.65
Compound (SMILES): CN1CCN(CCCOc2cc3c4c(nccc4c2)-c2ccccc2C3=O)CC1
InChIKey: OIWWPZKJWVJFQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 387.48, ALogP 3.46, HBA 5, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3Cc3ccccc32)cc1
InChIKey: LALMVGCKSLDDQQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 357.46, ALogP 4.18, HBA 3, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccc(F)cc1
InChIKey: KVYDMXQWOSKZDI-LGMDPLHJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 386.4, ALogP 5.1, HBA 4, HBD 2, PSA 82.35, QED 0.41
Compound (SMILES): Cc1c(F)cccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: QTYAHGINEOSLMX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 404.42, ALogP 3.25, HBA 5, HBD 1, PSA 102.84, QED 0.7
Compound (SMILES): N#Cc1ccc(CSc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIKey: PGQAFJGPUORZGF-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 277.28, ALogP 1.37, HBA 4, HBD 2, PSA 89.51, QED 0.65
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: GTJTVOBMGAUNFW-NQJUDSLISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 760.89, ALogP 5.98, HBA 10, HBD 5, PSA 162.45, QED 0.06
Compound (SMILES): C[N+](CCOc1ccc(/C=C/c2ccccc2)cc1)(C1CCCCC1)C1CCCCC1.[I-]
InChIKey: BOMVPNICAUUHMI-ZAGWXBKKSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.65, ALogP 7.35, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): C#Cc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: KJQCOHOMZZPYHE-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 515.7, ALogP 4.68, HBA 5, HBD 2, PSA 79.26, QED 0.45
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cccs6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: QBCRTYZRDKHDQX-KRSQEUQLSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 755.56, ALogP -0.01, HBA 20, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): CC(O)c1cc(C(=O)NCc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)n[nH]1
InChIKey: FOKRYDRPQQZUNW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.35, ALogP 2.47, HBA 6, HBD 3, PSA 119.62, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: YHQTUUPNVDYAJW-OALUTQOASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.16
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12
InChIKey: GIZJWWQFOGQPRY-GKIKGMKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): CC(C)Cc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
InChIKey: PHPKNVRHTKXVSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.55, ALogP 4.23, HBA 3, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)c(O)c1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: ZCVCVVNJRDXBEH-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.47, ALogP 3.88, HBA 5, HBD 2, PSA 70, QED 0.45
Compound (SMILES): COc1ccc(CN2C[C@H](O)[C@@](CCC(C)C)(c3ccc(S(C)(=O)=O)cc3O[C@@H](C)CO)C2=O)cc1
InChIKey: QQVYMLIPGZJSRF-YDOVEJIGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli BL21 DE3 assessed as cleavage of fluorogenic substrate using EDANS-RESGIFLETSKR-DABCYL preincubated for 15 mins with compound followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.66, ALogP 2.94, HBA 7, HBD 2, PSA 113.37, QED 0.47
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: MFXBORMLOKAXKZ-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 489.52, ALogP 5.62, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): Brc1cnc(Br)s1
InChIKey: XIBIQFJKUZZLLX-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 386000 nM (pChEMBL 3.4100000858306885)
Descriptors: MW 242.92, ALogP 2.67, HBA 2, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): O=C(Nc1cccnc1)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: QLMOVRNMEMQKBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.36, ALogP 2.79, HBA 5, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): O=C(Cc1ccn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)Nc1ccc(F)cn1
InChIKey: YWTCHPQZRNWWNO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 409.3, ALogP 3.51, HBA 6, HBD 1, PSA 102.95, QED 0.39
Compound (SMILES): FC1CCN(C2(CNCc3ccc(-c4ccccc4)o3)COC2)C1
InChIKey: AGKCDFWGEUZWSU-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.4, ALogP 2.85, HBA 4, HBD 1, PSA 37.64, QED 0.88
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC=C4[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]431
InChIKey: MBETVHLFGXAETJ-NSCYIRBMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) by cell-based calcium assay
Measurement: Ki = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 601.73, ALogP 4.24, HBA 7, HBD 0, PSA 92.53, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(-c3ccccc3)[nH]c(=O)c2O)cc1
InChIKey: NJABTBXQVPKTDC-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 335.36, ALogP 2.38, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: JWVJHPFSZOVESD-UTOPMDEDSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 297.31, ALogP -0.75, HBA 6, HBD 4, PSA 108.25, QED 0.58
Compound (SMILES): CCN(C(=O)[C@@H]1C[C@H](O)C(=O)N1c1cc(C(F)(F)F)cc(C)n1)c1ccc(F)c(Cl)c1
InChIKey: NCUYZRJBSZFZMR-HOTGVXAUSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 459.83, ALogP 3.72, HBA 4, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(C(=O)Cc4cccc(OC)c4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: ZANVAGGTKMUHEH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 612.66, ALogP 5.7, HBA 6, HBD 2, PSA 109.44, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2NC2CCCCC2)c(OC)c1
InChIKey: UNHJHOIOZOVUQT-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.69, ALogP 5.83, HBA 7, HBD 1, PSA 54.27, QED 0.44
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(Br)cn3)cccc2-c2c(O)ccc(C)c21
InChIKey: FBKNNNHAOMQEAH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 438.32, ALogP 5.39, HBA 4, HBD 1, PSA 59.42, QED 0.56
Compound (SMILES): COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: QNFZPAFORCSXME-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.56, ALogP 0.75, HBA 6, HBD 3, PSA 133.91, QED 0.41
Compound (SMILES): NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1)C(=O)CCl
InChIKey: VEZLHDWMUPSOCT-SFHVURJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.98, ALogP 2.21, HBA 4, HBD 4, PSA 137.39, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GLDGDDVMMVDRIF-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 516.99, ALogP 1.78, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1
InChIKey: ZZLFYXKIWOJCHF-ODLFYWEKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 410.29, ALogP 3.4, HBA 4, HBD 2, PSA 87.63, QED 0.6
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN(C(C)=O)[C@@H](CS)C(=O)O
InChIKey: OLLDWHMGTXNHQU-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 532.6, ALogP 1.73, HBA 9, HBD 4, PSA 147.16, QED 0.23
Compound (SMILES): O=C(C1CC1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: JFKRBGQAUZUIHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 380.51, ALogP 4.27, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(N5CCN(C)CC5)cc4c3)n2)cc1C(F)(F)F
InChIKey: FPAYIOWXZXMYAY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 550.59, ALogP 3.83, HBA 7, HBD 1, PSA 83.36, QED 0.39
Compound (SMILES): CCN(CC)Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: IFVPMPLYZAFFCS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 365.45, ALogP 4.1, HBA 2, HBD 2, PSA 48.13, QED 0.72
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(O/C=C/c4ccc(CC(=O)NO)cc4)cc3)n2)cc(OC)c1OC
InChIKey: RWESWSXTEMTXOL-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 546.6, ALogP 5.16, HBA 9, HBD 2, PSA 116.21, QED 0.11
Compound (SMILES): COC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](OC)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2OC)[C@H](OC)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC
InChIKey: FMIROIJNGHURPL-XCXSCKOOSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 718.78, ALogP 3.15, HBA 15, HBD 1, PSA 146.26, QED 0.22
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)c(F)c2)cn1
InChIKey: BSPKCOCVSZVUCJ-AMGIVPHBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.58, ALogP 3.12, HBA 5, HBD 2, PSA 85.77, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)CC1
InChIKey: KJUCBFRDYQROMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 460.54, ALogP 2.7, HBA 6, HBD 2, PSA 103.45, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(N)nc3ccccc23)cc1
InChIKey: ZYHTXQWTMFGCED-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21)NO
InChIKey: GJQDNIBUCYXPDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 437.58, ALogP 4.8, HBA 4, HBD 3, PSA 83.36, QED 0.3
Compound (SMILES): COC(=O)NNC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MJDYOKVCLBJZKG-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C] labeled AMG accumulation incubated for 15 mins
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.99, ALogP 2.6, HBA 8, HBD 5, PSA 125.21, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5ccc(F)c(F)c5)ccc4=O)cc3c2)cn1
InChIKey: UQQRNNVMLIYQAD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 443.46, ALogP 4.38, HBA 6, HBD 0, PSA 65.6, QED 0.4
Compound (SMILES): CCOc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: ZLQWYXVHVHGANW-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 509.56, ALogP 3.57, HBA 9, HBD 0, PSA 89.27, QED 0.5
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: CZKCUEVNKXRXGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 665.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 493.54, ALogP 3.83, HBA 7, HBD 2, PSA 129.84, QED 0.4