lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)Nc1ccc(/C=C/C(=O)NO)cc1
InChIKey: UNVPUPLOOVPSFW-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6/GST-tagged human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.54, ALogP 4.24, HBA 7, HBD 3, PSA 104.21, QED 0.3
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2ccccn2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIKey: VXJDVFYDHVODMT-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 510.62, ALogP 3.15, HBA 6, HBD 3, PSA 126.49, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc(C#N)cc4)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: FQGHHVRMNYDPNO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 506.68, ALogP 6.82, HBA 5, HBD 1, PSA 69.02, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2Br)n(C)c1=O
InChIKey: VPAPPHOZFDSBAJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 404.27, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIKey: NXQKSXLFSAEQCZ-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.61, ALogP 4.48, HBA 8, HBD 1, PSA 104.45, QED 0.36
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2cc1OC
InChIKey: SRRBAUZQZOASOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.44, ALogP 4.57, HBA 6, HBD 0, PSA 73.78, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: POVHBAMRMDEEAL-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.32, ALogP 4.01, HBA 5, HBD 2, PSA 111.38, QED 0.59
Compound (SMILES): COCCN1CN(Cc2ccc(F)cc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIKey: LKDWXKYMZLSQQA-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.36, ALogP 0.59, HBA 7, HBD 2, PSA 112.31, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIKey: KVIHSCOCLNRKBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.4, ALogP 4.67, HBA 4, HBD 2, PSA 84.1, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: GUMYUNDNAFKZIU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.44, ALogP 2.39, HBA 5, HBD 4, PSA 138.59, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CC[C@@H](F)C5)cc4CC[C@H]3[C@H]12
InChIKey: QPXNOVAXJZTMPX-JTRYTIJMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 470.63, ALogP 4.29, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2CCC(n3ccnc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NIEQFMPYMSGFJU-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 392.42, ALogP 1.19, HBA 8, HBD 1, PSA 106.11, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cn3c(-c4cccs4)cnc3cn2)cc1
InChIKey: RIWURUQPTMTRQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 8521 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.5, ALogP 3.42, HBA 6, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): NC(=O)C(=CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S)C(N)=O
InChIKey: OOTRZDSJWSMFHL-YHYXMXQVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.39, ALogP 0.65, HBA 7, HBD 2, PSA 149.63, QED 0.19
Compound (SMILES): NC(=O)c1ccc(-c2cc(=O)n3nc(Cc4ccccc4)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: ODHCGGNVNDTVCQ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 454.92, ALogP 4.7, HBA 4, HBD 2, PSA 93.25, QED 0.4
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1NCCCC2
InChIKey: GBGIZMVLABTYKN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 313.39, ALogP 2.46, HBA 6, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): COc1ccc(CNc2cccc(N(C)C)c2)cc1-c1cccc(Cl)c1
InChIKey: GAGKHFYWMJLTGZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.89, ALogP 5.69, HBA 3, HBD 1, PSA 24.5, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CCS(C)(=O)=O)C(=O)O)c3ccccc23)cc1
InChIKey: YPTPVIDLRWJGJI-NRFANRHFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 550.61, ALogP 2.43, HBA 8, HBD 3, PSA 167.38, QED 0.3
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4ccc(C(=O)N(CC)CC)cc4)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: OCYWCRYMJASYJI-MAQIWEQVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 809.95, ALogP 5.94, HBA 13, HBD 2, PSA 184.43, QED 0.1
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: BMFTZYCSTVPXQP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.47, ALogP 3.39, HBA 7, HBD 1, PSA 94.7, QED 0.49
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(C)(=O)=O
InChIKey: MIIXFROWVNBEBI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 517.61, ALogP 3.61, HBA 9, HBD 3, PSA 152.63, QED 0.18
Compound (SMILES): CCSc1nnc(CCCO)n1-c1ccc(Cl)cc1Cl
InChIKey: BPXZHGFTYKDTCG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 332.26, ALogP 3.61, HBA 5, HBD 1, PSA 50.94, QED 0.82
Compound (SMILES): Cc1cc2c(=O)[nH]c(-n3ncc(C(=O)N4CCC(C(F)(F)F)CC4)c3C)nc2s1
InChIKey: ZCGPXKPJPTUFCE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.44, ALogP 3.2, HBA 6, HBD 1, PSA 83.88, QED 0.68
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FFIAOKZKMMAUIG-CQJMVLFOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 652.8, ALogP -0.48, HBA 7, HBD 10, PSA 245.45, QED 0.05
Compound (SMILES): CN(CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)Cc1cnc(Cl)s1
InChIKey: VETIVAUITNAORH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.09, ALogP 4.64, HBA 9, HBD 2, PSA 83.04, QED 0.38
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1ccccc1
InChIKey: VCVHKYALGNGEGS-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.48, ALogP 4.55, HBA 4, HBD 4, PSA 99.81, QED 0.26
Compound (SMILES): CCC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)NC)cc3)cc(C(F)(F)F)c2)CC1
InChIKey: FRNUYVNAIPCVLA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.47, ALogP 4.63, HBA 4, HBD 3, PSA 90.9, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: JNSOZCPOVQGXAC-MIPYOGIXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 70030 nM (pChEMBL 4.159999847412109)
Descriptors: MW 549.71, ALogP 4.45, HBA 5, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3ccncc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: UJVJCJBHGMYFFH-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCF)c3c2)n1
InChIKey: BPSPGAFFAGKKDU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 483.55, ALogP 4.76, HBA 6, HBD 2, PSA 84.97, QED 0.33
Compound (SMILES): COc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1OC
InChIKey: ZAXTYABCDPAXMO-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.41, ALogP 3.79, HBA 5, HBD 1, PSA 80.23, QED 0.73
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cn[nH]c4)ccc3s1)CCNC2
InChIKey: LRWLYGQMXCBPOT-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 466.64, ALogP 4.39, HBA 7, HBD 4, PSA 94.73, QED 0.32
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2nccc(-c3ccccc3)c12
InChIKey: DSQMQBUXWUWFDE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.57, ALogP 5.01, HBA 5, HBD 2, PSA 70.67, QED 0.32
Compound (SMILES): O=C(Cc1ccccn1)Nc1nnc(C2CCCCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1
InChIKey: LOYIFDAIZDWGCQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.67, ALogP 4.37, HBA 10, HBD 2, PSA 135.54, QED 0.32
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(NC(=O)CCc4ccccc4)ncc23)ccn1
InChIKey: AIJHKEJKGWZNFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.42, ALogP 3.9, HBA 4, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): c1ccc(COCCNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: BBJKIYCPVMDVEB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 356.43, ALogP 4.32, HBA 5, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: PRESXYPRJSJGMN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 456.72, ALogP 2.72, HBA 6, HBD 3, PSA 120.77, QED 0.61
Compound (SMILES): COc1nc(N2C[C@H]3CSC(N)=N[C@@]3(c3ccns3)C2)nc(C)c1F
InChIKey: GOMLMHXHIQSMJM-VFZGTOFNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells after 16 to 24 hrs by FRET assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 380.47, ALogP 1.78, HBA 9, HBD 1, PSA 89.52, QED 0.87
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(Nc3cnn(-c4ccccc4)c3)cc2o1
InChIKey: YLWZGOBHCWMSRS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 332.36, ALogP 3.18, HBA 6, HBD 2, PSA 86.08, QED 0.6
Compound (SMILES): COCc1ccccc1[C@@H]1OCCn2cc(-c3cc4c(OC)c(C#N)ccc4[nH]3)nc21
InChIKey: PKLALEKIGAUIEA-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.47, ALogP 4.18, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): O=c1cc(OCCCN2CCN(c3ccccn3)CC2)c2ccccc2o1
InChIKey: PFBJAGGQHQVUTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 16050 nM (pChEMBL 4.789999961853027)
Descriptors: MW 365.43, ALogP 2.78, HBA 6, HBD 0, PSA 58.81, QED 0.49
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)C(=O)c2ccccc21
InChIKey: QYONECBDQPITPA-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.34, ALogP 4.55, HBA 4, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(-c2cccnc2)o1
InChIKey: WUSUAGWTYDFIBL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 2, PSA 92.94, QED 0.77
Compound (SMILES): NCc1cc2ccccc2c(=O)[nH]1
InChIKey: SLEKOZXYRBCATF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 174.2, ALogP 0.99, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)C(c3ccccc3Cl)CC(O)(CO)C4)cc12
InChIKey: OOCSEUUBJVNJTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.91, ALogP 3.82, HBA 6, HBD 3, PSA 107.09, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C#N)c2)ccc1-c1cnc(NC2CC2)c2nccn12
InChIKey: HUFPFCSZVXOFRZ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system using fluorescence-labeled substrate by off-chip mobility shift assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 545.65, ALogP 6.28, HBA 8, HBD 3, PSA 124.96, QED 0.23
Compound (SMILES): O=c1cc(-c2cccc(Oc3ccccc3)c2)[nH]c2c(-c3ccc(Cl)c(Cl)c3)c(C3CC3)nn12
InChIKey: XWXJLFXGJUFMBL-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.37, ALogP 7.33, HBA 4, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(=O)c(O)c(C(=O)O)[nH]2)cc1
InChIKey: WYWAZZIFKZZVRR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 245.23, ALogP 1.75, HBA 3, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): COc1ccccc1-c1cccc(Oc2cc(=O)n(O)c(=O)n2C)c1
InChIKey: YMVHVXKRHMOFTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): CNC(=O)c1c(C)occ(O)c1=O
InChIKey: TVVCIZLGTKRISQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 183.16, ALogP 0.01, HBA 4, HBD 2, PSA 79.54, QED 0.64
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2C(F)(F)F)C1=O
InChIKey: JHFOVHVTTIYFHX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(C2COC2)C1
InChIKey: XCEVHWSBFMZSIR-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 379.42, ALogP 2.05, HBA 8, HBD 1, PSA 87.66, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cccc3C#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZIJRSDDCFMFGOU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.45, ALogP 1.67, HBA 8, HBD 1, PSA 117.01, QED 0.55
Compound (SMILES): Cn1ccnc1-c1ccc(C(C(=O)NO)c2ccccc2F)cc1
InChIKey: OGZUTLOAJZJYEZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.34, ALogP 2.86, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XRWGWRHXWJHKMY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 542.15, ALogP 6.5, HBA 5, HBD 3, PSA 84.22, QED 0.22
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIKey: WAPHDRFHYBUSSY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 476.99, ALogP 3.29, HBA 7, HBD 0, PSA 76.38, QED 0.54
Compound (SMILES): COc1cc(/C=C2\NC(=O)[C@@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H](c4ccccc4)N3C2=O)c(OC)c(C)c1OC
InChIKey: MZWBWDUMRFZTHQ-DLCHDIDMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 588.66, ALogP 4.37, HBA 8, HBD 1, PSA 104.79, QED 0.39
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1ccccc1Cl
InChIKey: QPOQVIOUNBPFAY-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.68
Compound (SMILES): C=CC(=O)Nc1nc(-c2ccc(O)cc2)cs1
InChIKey: RYIDVIXGWYMTCF-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 2.64, HBA 4, HBD 2, PSA 62.22, QED 0.82
Compound (SMILES): COC(=O)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1
InChIKey: HNYCWNGXVBOEGR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.29, ALogP 6.14, HBA 5, HBD 0, PSA 61.56, QED 0.45
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C2CCNCC2)CC1)c1cc(C2CC2)on1
InChIKey: FTLBELHCJVMQRS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 382.49, ALogP 0.83, HBA 6, HBD 2, PSA 104.54, QED 0.78
Compound (SMILES): CC1=NC(c2cn(S(C)(=O)=O)c3ccccc23)CN1
InChIKey: DRBLVGMYWLPCDF-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 1.51, HBA 5, HBD 1, PSA 63.46, QED 0.9
Compound (SMILES): CC(c1cc(OC(=O)N2CCCC2)c2ncccc2c1)N1CCOCC1
InChIKey: SOTQXSCJSYJHKR-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 355.44, ALogP 3.22, HBA 5, HBD 0, PSA 54.9, QED 0.85
Compound (SMILES): CC(C)CNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: KYDZWWVWZSWOGE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 456.68, ALogP 5.37, HBA 6, HBD 2, PSA 57.26, QED 0.45
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3Cc2cccc(C(=N)N)c2)c1
InChIKey: UBQAAXOFUHMNHC-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 14940 nM (pChEMBL 4.829999923706055)
Descriptors: MW 501.59, ALogP 7.2, HBA 4, HBD 2, PSA 102.38, QED 0.19
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIKey: PGBLXONVLMXXEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.85, ALogP 4.26, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): Nc1ncnc2c1c(SC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: OIAOIFZYVKNUHS-BHBWVORQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.4, ALogP -1.44, HBA 12, HBD 4, PSA 188.7, QED 0.39
Compound (SMILES): Cc1ncccc1-c1nc(C)c2c(C)nc3scnc3n12
InChIKey: XHLYFHVQEGXZIF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human GST-tagged PDE3A (484 to end residues) using cAMP as substrate measured after 60 mins
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 295.37, ALogP 3.33, HBA 6, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): CNCC[C@H](NCC(=O)N1CCCc2ccccc21)c1ccccc1
InChIKey: LREBJYGJOASYGB-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Allosteric agonist activity at human mGlu7 expressed in CHO cells assessed as reduction in forskolin-induced cAMP production after 30 mins by cAMP reagent-based assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.47, ALogP 2.91, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(OC)cc3)nc12
InChIKey: ZCTLZZNVDCBWGA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 341.37, ALogP 2.04, HBA 7, HBD 0, PSA 74.83, QED 0.66
Compound (SMILES): CC(C)CC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: ARZSFUWKKPPDAB-VIFPVBQESA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Agonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 227.26, ALogP 0.42, HBA 4, HBD 1, PSA 72.47, QED 0.55
Compound (SMILES): CC(C)(C)C1CCN(Cc2ccc([C@H](NS(C)(=O)=O)C(F)(F)F)cc2)CC1
InChIKey: JGMYBNSEQGMPFA-KRWDZBQOSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2 expressed in sf9 cells using 2-monooleoyl glycerol/[14C]-oleoyl CoA as substrate by microscintillation counting method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.51, ALogP 4.1, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COc1cc2c(Nc3ccc(F)cc3Cl)ncnc2cc1OCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: PGEAFIMKDCMISW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 517.33 nM (pChEMBL 6.289999961853027)
Descriptors: MW 516.88, ALogP 2.87, HBA 11, HBD 2, PSA 159.22, QED 0.18
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: SGEAHARCLVOJQC-LWBIJUIXSA-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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 657.72, ALogP 2.82, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)N)cc2)c2c1[nH]c(=O)c1c(C)cccc12
InChIKey: FINAVVFZSCLZQK-CQSZACIVSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 721.4 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.44, ALogP 4.69, HBA 3, HBD 3, PSA 79.11, QED 0.45
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCSC(N)=N1
InChIKey: MKQFGRIUTNJQSW-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 369.43, ALogP 3.01, HBA 6, HBD 2, PSA 104.16, QED 0.87
Compound (SMILES): Cc1cccc(C#CC=C2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIKey: QMHJUOODIJYSDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.46, ALogP 3.15, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIKey: ZTWUZRMXAVDXJV-XGACYXMMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of human EP4 transfected in human HEK293 cells assessed as reduction in PGE2-induced cAMP level incubated for 15 mins followed by PGE2 stimulation and measured every 2 mins for 30 mins by GloSensor cAMP Assay
Measurement: Kd = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 458.44, ALogP 4.57, HBA 5, HBD 2, PSA 97.11, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: RNJSOOXYHVOLCF-UXHICEINSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.44, ALogP 4.14, HBA 3, HBD 3, PSA 80.71, QED 0.53
Compound (SMILES): CN(C)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: HJBUCMAGZQTMGB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 386.55, ALogP 3.56, HBA 6, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(-n2nccn2)ccc1F
InChIKey: LRNHSHONBKSSHT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.36, ALogP 1.03, HBA 6, HBD 2, PSA 105.98, QED 0.66
Compound (SMILES): NCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: HOSDCTWWUOKOPW-IOSLPCCCSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 375.37, ALogP -3.29, HBA 12, HBD 5, PSA 214.72, QED 0.35
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: LNZIQPZRGAENQU-LUQQSYEESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 944.06, ALogP -3.22, HBA 14, HBD 14, PSA 384.51, QED 0.02
Compound (SMILES): CN(C(=O)N1CCc2ccccc21)[C@@H]1CCN(C#N)C1
InChIKey: GVWXNVWTFCVWER-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 270.34, ALogP 1.66, HBA 3, HBD 0, PSA 50.58, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(-c2nc(C)no2)cs1
InChIKey: XZFKRSSMSDLRIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.25, ALogP 1.46, HBA 6, HBD 1, PSA 80.91, QED 0.83
Compound (SMILES): NCc1cc2ccc(C#Cc3ccccc3)cc2c(=O)[nH]1
InChIKey: TXHSVPCKOYHGHD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 274.32, ALogP 2.39, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cncs1
InChIKey: PQCCUNVYOCLTAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.26, ALogP 4.83, HBA 5, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: XBFRRCZSSOFGAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.4, ALogP 4.19, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: OMBOOCVJJLHGLC-CVAJVJOSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1725.03
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc([S+]([O-])CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: JFKFLLFFZVZRFM-KTDAUSLXSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.37, ALogP 4.48, HBA 4, HBD 2, PSA 94.39, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)N(C)C)cnc2c1
InChIKey: NQCFTDMVEYNVBM-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.27, ALogP 1.95, HBA 3, HBD 0, PSA 42.43, QED 0.79