lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3F)CC2)CN(c2ccccc2)C1=O
InChIKey: ZAIUBAOMYCTCCK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCCCC[C@@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PLBGFBROZZUTKG-PHCFSIKCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IFNgamma secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 382.5, ALogP 2.42, HBA 7, HBD 3, PSA 104.81, QED 0.38
Compound (SMILES): CCc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: ICVUJEPDWOIEFH-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.57, ALogP 3.76, HBA 4, HBD 3, PSA 98.74, QED 0.21
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)OC
InChIKey: AEGJWPIFOVCRQK-WOJBJXKFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.55, ALogP 3.88, HBA 7, HBD 2, PSA 127.18, QED 0.14
Compound (SMILES): O=C1N(c2ccc(-c3ccccc3)cc2)C(=O)C2(CCN(Cc3ccccc3O)CC2)N1c1ncccn1
InChIKey: LQIZYRSPMUEGBN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha NODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 505.58, ALogP 4.86, HBA 6, HBD 1, PSA 89.87, QED 0.39
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(F)c([N+](=O)[O-])c3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: BVMUACILGIXFDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 30120 nM (pChEMBL 4.519999980926514)
Descriptors: MW 468.49, ALogP 2.41, HBA 8, HBD 1, PSA 115.42, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C1N=CC2C(=O)N(c3ccc(OC)cc3)C(=O)C21
InChIKey: RCUIZXHMVBJQPJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.0537 nM (pChEMBL 10.270000457763672)
Descriptors: MW 380.34, ALogP 2.48, HBA 7, HBD 0, PSA 94.5, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(c1)NC(=O)NS2(=O)=O
InChIKey: RCGNXQUBSZXYBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2936 nM (pChEMBL 5.53000020980835)
Descriptors: MW 226.26, ALogP 1.13, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(C)c(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1
InChIKey: YVYFBBDHUFSWDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5-HT2AR expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 376.46, ALogP 4.78, HBA 4, HBD 3, PSA 70.42, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCCCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KGURPZXOHXAFHK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.57, ALogP 2.01, HBA 6, HBD 1, PSA 104.19, QED 0.75
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: VEUJAZRDHNBJQE-LLVKDONJSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.41, ALogP 1.74, HBA 8, HBD 1, PSA 89.63, QED 0.78
Compound (SMILES): CC(C)c1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
InChIKey: MPEGVUUKCDJQOD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 545.23, ALogP 7.86, HBA 5, HBD 2, PSA 75.72, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1[C@]1(C)c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: DVQPLSOQSDHSEF-BWAGSXMKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.54, ALogP 4.93, HBA 4, HBD 2, PSA 78.45, QED 0.52
Compound (SMILES): CC(C)Oc1cc(-c2nc(-c3ccc(S(=O)(=O)N(C)C4CC4)cc3)cnc2N)ccc1C(N)=O
InChIKey: XXIXQIIVQQNNRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 481.58, ALogP 3.06, HBA 7, HBD 2, PSA 141.5, QED 0.5
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2cccc(OC)c2OC)c1=O
InChIKey: BZVPHRYZBNRAIA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 484, ALogP 5.18, HBA 6, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): c1ccc(CCCCCCn2ccnc2)cc1
InChIKey: YDKUBGYPNQFXAJ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.34, ALogP 3.69, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: ZFNZYQPWVFEMEP-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 665.15, ALogP 0.03, HBA 7, HBD 6, PSA 222.47, QED 0.14
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(Br)ccc1C(=O)O)c(=O)n2C
InChIKey: OBRUVRWGNMLZPI-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.4, ALogP 1.36, HBA 9, HBD 2, PSA 128.38, QED 0.48
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: UIDGLYUNOUKLBM-ZLADREHTSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 624.55, ALogP -1.38, HBA 16, HBD 9, PSA 258.43, QED 0.15
Compound (SMILES): CC1=CC[C@@]2(CC1=O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: SXEWILOGQRBQJB-ZOWXZIJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 250.34, ALogP 3.05, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CC(C)(O)Cn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIKey: GVFYFXFHOOSHAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.47, ALogP 1.9, HBA 10, HBD 1, PSA 123.26, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)CC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OXFXQOCCGDCIHC-HACKIENRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1721.07
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2nccnc2C(N)=N1
InChIKey: MOKMVNJIQFEFGZ-NRFANRHFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Time-Resolved Endpoint Proteolysis aAssay: Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVNLDAEFC-Eu-amide FRET peptide substrate (BACE-HTRF assay). BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light. Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0.1% Brij-35) supplemented with 7.5% DMSO are pre-incubated with an equal volume of autoBACE-2 enzyme diluted in 1×BACE assay buffer (final enzyme concentration 1 nM) in black 384-well NUNC plates for 30 minutes at 30° C. The assay is initiated by addition of an equal volume of the QSY7-EISEVNLDAEFC-Eu-amide substrate (200 nM final concentration, Km=8 μM for 4 μM for autoBACE-2) prepared in 1×BACE assay buffer supplemented with 7.5% DMSO and incubated for 90 minutes at 30° C. DMSO is present at 5% final concentration in the assay. Following laser excitation of sample wells at 320 nm, the fluorescence signal at 620 nm is collected for 400 ms following a 50 μs delay on a RUBYstar HTRF plate reader (BMG Labtechnologies). Raw RFU data is normalized to maximum (1.0 nM BACE/DMSO) and minimum (no enzyme/DMSO) RFU values.
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.41, ALogP 2.31, HBA 7, HBD 2, PSA 129.94, QED 0.69
Compound (SMILES): C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIKey: ADCLIGYIOGFSIW-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 393.36, ALogP 2.72, HBA 7, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): CCc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1
InChIKey: WFHMYKDPZFLJNW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.45, ALogP 3.1, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)C
InChIKey: ONDXZBZHHVYLCP-PZUNEJSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 717.77, ALogP 3.29, HBA 10, HBD 6, PSA 242.91, QED 0.04
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: NQGAZNWSUPTLIO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 403.4, ALogP 2.37, HBA 5, HBD 5, PSA 153.96, QED 0.34
Compound (SMILES): Cc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@@H]4CCOc5c(F)cccc54)c3n2)c1
InChIKey: GSRVXGNNIQFHOU-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 408.39, ALogP 2.37, HBA 7, HBD 3, PSA 117.69, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CNc2ccc3c(c2)CCC3)cc1
InChIKey: XQPHURRGGWDSKW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.33, ALogP 3.49, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): Cc1c(C(=O)N2CC3CCCC(C2)C3C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KRKSUCBPBQHZSQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.42, ALogP 2.57, HBA 6, HBD 1, PSA 88.29, QED 0.67
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@@H]5NCC[C@@H]54)cc3)sc2n1.Cl
InChIKey: IGUCPBZHASWPSR-HLRBRJAUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 421.57, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): CN(CCOc1cc(COc2ccccc2)on1)C1CCCC1.Cl
InChIKey: MCALPHJHAPEPMJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 316.4, ALogP 3.51, HBA 5, HBD 0, PSA 47.73, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: FIGDYIJYOZCGNZ-ZWKOTPCHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using EDANS-CO-CH2-CH2-CO-ALERMFLSFP-Dap(DABCYL)OH as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CTIBSOFYGIAEHU-FAFIDUEOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 835.96, ALogP -3.66, HBA 11, HBD 11, PSA 334.65, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3ccc(NCc4ccncc4)nc23)cc1
InChIKey: CUGSFKUBVGCXLB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)expressed in human BaF3 cells assessed as reduction in cell viability incubated for 48 hrs by celltiter glo luminescence cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 2.05, HBA 7, HBD 2, PSA 115.27, QED 0.55
Compound (SMILES): CN1CCN(c2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
InChIKey: OSSUXLNEXORTJB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 46820 nM (pChEMBL 4.329999923706055)
Descriptors: MW 364.38, ALogP 1.82, HBA 6, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): CCCN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Cl)ccc21
InChIKey: XNPXEYNYCNVUJN-QYQHSDTDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 607.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 511.99, ALogP 4.51, HBA 5, HBD 3, PSA 133.96, QED 0.45
Compound (SMILES): CCCCCCN(C)Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
InChIKey: HJWSLDFYCQJXLZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human N-terminal FLAG/His-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected Sf9 insect cells using H3(1-21)K4(Me3)-GGK(Biotin)/2-OG as substrate measured after 1 hr by Alphalisa assay
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.55, ALogP 4.7, HBA 5, HBD 1, PSA 77.19, QED 0.52
Compound (SMILES): CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: ZTANNWSMDBVHDS-RSLIBYSRSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1035.72
Compound (SMILES): Cl.Cl.Cl.Cn1cc(-c2cc(F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: KZZAMIJUEJAEBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.42, ALogP 1.97, HBA 7, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIKey: PIFQMGNPBKIDAY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of anti 6His antibody-labeled terbium cryptate binding to human wild-type full-length 6His-tagged d2-labeled STING measured after 4 hrs by HTRF assay
Measurement: IC50 = 1737 nM (pChEMBL 5.760000228881836)
Descriptors: MW 354.41, ALogP 2.32, HBA 6, HBD 2, PSA 107.83, QED 0.71
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2[nH]cnc12
InChIKey: UOQQUIRKJNHOCW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 317.81, ALogP 3.29, HBA 5, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): CCc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: ZBVYBUHKRRIXLL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.5, ALogP 6.9, HBA 4, HBD 1, PSA 59.29, QED 0.29
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#CC1CC1
InChIKey: WQUMCIJBZDIUPT-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human C-terminal His-tagged HDAC3 expressed in sf9 cells co-expressing human N-terminal GST-tagged NCOR2 (395 to 489 residues) using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.43, ALogP 3, HBA 5, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: OXQWVPLCDFYYSY-HQWAEFACSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta2 in human Raji cells incubated for 1 hr by BODIPY(FL)-LU-112 probe based competitive activity based protein profiling assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 658.84, ALogP 5.23, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): CCCCCCCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: COSBICULVLGRCN-VAWYXSNFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from recombinant human 5-HT2C receptor expressed in CHO-K1 cell membranes after 60 mins
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.47, ALogP 4.2, HBA 4, HBD 1, PSA 56.79, QED 0.45
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN
InChIKey: IAOICZAENMLTOU-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibit Human Recombinant Assay: MAO-B: The specificity of the compounds of this invention was tested by determining their ability to inhibit MAO-B activities in vitro. Recombinant human MAO-B (0.06 mg/mL; Sigma Aldrich) was used as source of MAO-B enzyme activities.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 445.52, ALogP 3.38, HBA 5, HBD 2, PSA 105.63, QED 0.58
Compound (SMILES): CN1C(=O)S/C(=C\c2cc3c(-c4cnc(N)nc4)c[nH]c3c(F)c2Br)C1=O
InChIKey: QDVJEADPBOLMJB-JYOAFUTRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 448.28, ALogP 3.77, HBA 6, HBD 2, PSA 104.97, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: MMTWFUMOIHDRPF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.46, ALogP 3.83, HBA 5, HBD 3, PSA 92.59, QED 0.45
Compound (SMILES): NC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)sc2c1CCC2
InChIKey: WNDRJLSKKZLEDF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant full length human TrkB transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.9, ALogP 3.13, HBA 6, HBD 2, PSA 115.56, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCC(F)(C#N)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MFLHVPGWUGSQSF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.33, ALogP 0.59, HBA 7, HBD 1, PSA 112.08, QED 0.72
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: CSFWIRRKNFTOOA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 487.02, ALogP 4.67, HBA 4, HBD 2, PSA 60.6, QED 0.46
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4ccc(F)cc4)c3)ccc12)C1CC1
InChIKey: KMVVQXBUHOYQKZ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged GAK kinase domain (12 to 347 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.52, ALogP 4.66, HBA 4, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)N(C)C)c2cn[nH]c2c1
InChIKey: QHSGPVFWACSQCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 378.43, ALogP 2.86, HBA 4, HBD 3, PSA 98.32, QED 0.64
Compound (SMILES): CN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN(C#N)C1
InChIKey: KWNPSLOQFQUTQM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.3, ALogP 2.72, HBA 3, HBD 1, PSA 59.37, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)c1ccccc1
InChIKey: PSDULCGBSAPYKD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 311.38, ALogP 2.81, HBA 3, HBD 3, PSA 84.22, QED 0.54
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIKey: HTMZSVARGJGKLE-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.44, ALogP 3.33, HBA 5, HBD 2, PSA 101.03, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1ccccc1
InChIKey: VLBMEFQKZXFPCO-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 507.63, ALogP 5.94, HBA 5, HBD 2, PSA 72.48, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: GAFLTUQDNVDCCP-PRDVVYQQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1094.14
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)/N=N/c2ccc(F)cc2)CC1
InChIKey: YQKDABBJXATHLA-OCOZRVBESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.47, ALogP 3.84, HBA 5, HBD 1, PSA 69.53, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3c(c1)CCC3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: RJMHDSDUKCLGLF-RRFJBIMHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 478.56, ALogP 0.92, HBA 11, HBD 3, PSA 168.47, QED 0.46
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CC(NC(=O)CN4CCOCC4)C3)ncc2n1
InChIKey: SRLSKYFOIDUEKP-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 600.79, ALogP 3.93, HBA 10, HBD 2, PSA 98.75, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: JWQYWGKHLAHFBV-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR D770_N771insNPG mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 492.6, ALogP 6.3, HBA 6, HBD 3, PSA 87.14, QED 0.22
Compound (SMILES): CN1CCN(c2cccc3c2CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: RKMYLISJWSNMBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human recombinant dopamine D2 long receptor expressed in CHO-K1 cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 357.48, ALogP 2.19, HBA 4, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): OC(CC1CCCCC1)CC1c2ccccc2-c2cncn21
InChIKey: VXLCRYSJAYJVGS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 296.41, ALogP 4.17, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: ASLFEYYVCFLUPC-OXMRCNJYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 1 stably expressed in CHO cells incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1456.87
Compound (SMILES): CN(c1cc(Cl)nn2c(-c3ccc4[nH]ncc4c3)cnc12)[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: CVMCFGQRXHCVJX-WGSAOQKQSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dissociation-enhanced lanthanide fluorescence immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.99, ALogP 4.01, HBA 7, HBD 1, PSA 74.58, QED 0.49
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3ccc([N+](=O)[O-])cc3)ccc2cc1O
InChIKey: BBEPYRRSSZBCMY-OWOJBTEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 335.32, ALogP 4.32, HBA 4, HBD 2, PSA 100.67, QED 0.42
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: BSXMHLSQAUUGRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 0.49, HBA 5, HBD 3, PSA 138.67, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c(C)c1
InChIKey: KCRXXSQZEZOCFM-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Binding affinity to GST-tagged human EPAC1 L273W mutant expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by 8-NBD-cAMP based competitive fluorescence assay
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 369.44, ALogP 3.34, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@@H](F)C(=O)O)c3)CC2)c1
InChIKey: YURMBFWELBCIAZ-BSPFGIBGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells assessed as induction of Galphaq-mediated IP1 accumulation after 90 mins HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.52, ALogP 6.1, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCc1ccccc1
InChIKey: LEGWTFBVCYHWOJ-ZLBDCPSSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 purified from human HCT116 cells using Suc-LLVY-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.65, ALogP 3.73, HBA 5, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): Cc1cccc2c1SC(=S)N1CCCN=C21
InChIKey: BCZROZPMQANTPH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)c(F)c2)c2ccc(C(=O)NO)cc2)cc1
InChIKey: WIKFAWMVEPRPOC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 689.7, ALogP 6.82, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3ccc(F)c(O)c3)CC2)cc1
InChIKey: BFSWPHDXOKWWQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 to human CB2 receptor expressed in cell membranes after 90 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 4.39, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(c5ccccc5)CC4)c3)cc12
InChIKey: TVJAATHIDLAWME-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 641.72, ALogP 5.44, HBA 6, HBD 3, PSA 128.95, QED 0.19
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C(C)C
InChIKey: WFQSETLKDVIFCQ-JJZPZGAKSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 826.83, ALogP 4.34, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccccc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KLUZCXSKHCEPRH-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 492.03, ALogP 7.15, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): CC1CN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CC(C)O1
InChIKey: ZIDMXFRRFITNKV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MiPaca2 cells assessed as inhibition of lactate production
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 527.11, ALogP 6.34, HBA 6, HBD 2, PSA 61.8, QED 0.41
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccc(Cl)cc4)c3)sc2n1
InChIKey: NGGSGBYBKBIEIZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.08, ALogP 4.89, HBA 6, HBD 3, PSA 83.28, QED 0.35
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3)sc2n1
InChIKey: QIODOVIHIVHTOG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.57, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: BCQNEYQXBIQZLI-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 3452.96
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)CC4CC4)c3)ccc12)C1CC1
InChIKey: USXZHEGWWNBLBI-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged GAK kinase domain (12 to 347 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 410.5, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.55
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cncs4)c(CN)c3)ccc12
InChIKey: SHBUNLMNTXCFTE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 376.49, ALogP 4.29, HBA 6, HBD 2, PSA 87.05, QED 0.54