lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1CNC(=O)C1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: PRDQLKPGJGJZPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.52, ALogP 1.81, HBA 4, HBD 2, PSA 109.57, QED 0.78
Compound (SMILES): CCc1cc(N[C@@H]2CCCN(CC)C2)nnc1-c1ccc(C#N)cc1O
InChIKey: IDJXFPLTVKYTGT-MRXNPFEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in pyroptosis preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by resazurin dye based plate reader analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 351.45, ALogP 3.18, HBA 6, HBD 2, PSA 85.07, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: KCHMTPHYMJFNEW-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(OCCNCCCF)c2F)N1CC(F)(F)CO
InChIKey: MULLTNVDYCQIAT-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 511.54, ALogP 4.74, HBA 4, HBD 3, PSA 60.52, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-n4ccc5ccccc54)c4cc[nH]c4n3)cc2)CC1
InChIKey: BVHMZCPRKKBCOA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 423.52, ALogP 4.4, HBA 6, HBD 2, PSA 65.01, QED 0.45
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)cc1
InChIKey: ZRKPOOPDGHADLG-VXKWHMMOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.97, ALogP 4.86, HBA 5, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): CCN1C(=O)N=C(Nc2cc(C)c(C)cc2C)N2C1=NCC2c1ccccc1
InChIKey: DURPTYYCGPVFOA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition Assay: Evaluation of a human P2X7 receptor inhibitory activity Stably expressing cell line (1321N1 cell transfected with the human P2X7 receptor gene (GenBank accession number NM_002562.5 including T606C and G952A SNP)) was used. The cells were seeded in a 384-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (10% fetal bovine serum, 25 mM HEPES, 1% penicillin and streptomycin in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. After replacing with 20 μL of the HBSS buffer (20 mM HEPES, 55.6 mM D-glucose, 1× HBSS(−), pH7.4-7.5), 15 μL of 17.3 μM Yo-Pro solution in the HBSS buffer was added. The plate was placed in high-throughput cellular screening system FLIPR TETRA (Molecullar Devices, LLC.) and 15 μL of 130 μM BzATP solution in the HBSS buffer was added. Measurement of fluorescence intensity by FLIPR TETRA was started. After eight minutes, 15 μL of DMSO solutions containing different concentrations of the compound of the present invention as prepared by dilution with the HBSS buffer were dispensed to each well through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 20 minutes. The maximum fluorescence intensity without the compound of the present invention is calculated as 0% inhibition and the maximum fluorescence intensity when the reference compound was added is calculated as 100% inhibition.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.48, ALogP 4.25, HBA 4, HBD 1, PSA 60.3, QED 0.87
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)c3ccccc3O)ccc2c1
InChIKey: NXQDVUSKXDCWIE-YRNVUSSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(Cc2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: WZJTVQBEYQHQTD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using MCAAVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 440.44, ALogP -0.2, HBA 8, HBD 2, PSA 171.34, QED 0.5
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C5CCCC5)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: SXKJHBJVKCAXFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 606.13, ALogP 6.9, HBA 9, HBD 2, PSA 115.66, QED 0.18
Compound (SMILES): N#Cc1ccc(-c2cncc(C(=O)N3CCCC3)c2)cc1F
InChIKey: CBJYDUHAJUCMKS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 295.32, ALogP 3, HBA 3, HBD 0, PSA 56.99, QED 0.86
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)CNc3ccc(Cl)cc3Cl)CC2)cc1O
InChIKey: PDDPOZNCFPQDDH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 32.45 nM (pChEMBL 7.489999771118164)
Descriptors: MW 481.34, ALogP 2.73, HBA 6, HBD 4, PSA 131.86, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1cccc2ccccc12
InChIKey: CKLKHAXKZUMNSC-VGSWGCGISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 404.51, ALogP 5.28, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(OCCOCCn4ccnc4[N+](=O)[O-])cc3)n2)c2ccccc21
InChIKey: GRYNKDXTDXAKEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 499.53, ALogP 4.58, HBA 10, HBD 1, PSA 122.16, QED 0.16
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)NO)no2)cc1
InChIKey: HDGUTLNYQHVLIR-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.29, ALogP 2.64, HBA 5, HBD 2, PSA 84.59, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OCCN1CCC(C)CC1
InChIKey: ZHISPLOVNLAXIS-VMPITWQZSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.6, ALogP 5.59, HBA 6, HBD 1, PSA 68.23, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: KJMWFWCUEXVVSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 528.62, ALogP 6.21, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)CNC1=O
InChIKey: UODZWNBRIWCZRQ-PMACEKPBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 506.48, ALogP 1.36, HBA 5, HBD 4, PSA 125.63, QED 0.5
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1cccc2ccccc12
InChIKey: KRBGHLOBRAQGSR-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 346.39, ALogP 2.53, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2C1
InChIKey: JEZXMQDUAGEGLR-CALCHBBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 448.49, ALogP 3.83, HBA 6, HBD 3, PSA 96.17, QED 0.66
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cc(-c2ccnn2C)ccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: KNKLXKBJJSPVFJ-VWLOTQADSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 574.53, ALogP 6.35, HBA 4, HBD 1, PSA 67.23, QED 0.27
Compound (SMILES): COCCC(=O)N1CCC(O)(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: FAZGZSIAUUOWKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.43, ALogP 3.29, HBA 5, HBD 1, PSA 56.25, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1
InChIKey: VTJXGUKIIWTSQP-ZWWNWMRKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.51, ALogP -0.71, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: ORGAJFAIHVVNPY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 687.77, ALogP 5.53, HBA 8, HBD 2, PSA 104.1, QED 0.27
Compound (SMILES): CC1CC(F)(F)CCN1Cn1c(Cc2c(F)cccc2Cl)noc1=O
InChIKey: GDWOTAOTLXIBSW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 375.78, ALogP 3.3, HBA 5, HBD 0, PSA 51.27, QED 0.82
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(S(=O)(=O)C3CC3)c2n1
InChIKey: PZTGNGSNJAOYQA-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 484.61, ALogP 3.23, HBA 10, HBD 1, PSA 102.24, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCNC2)cn1
InChIKey: GEZUZRFPCJXQAK-ACIOBRDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 504.65, ALogP 1.43, HBA 7, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1Cc1cn(Cc2ccccc2)nn1
InChIKey: ANBAHHYGQBKXEV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.56, ALogP 2.61, HBA 10, HBD 2, PSA 147.77, QED 0.31
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)CCCCCCCCN)c3)oc12
InChIKey: NAEFTGAIIHHMJA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 550.63, ALogP 6.41, HBA 7, HBD 2, PSA 113.02, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1[C@@H]1C[C@H]1NCC1CC1
InChIKey: QKNTXRISJDYQTK-RBUKOAKNSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.79, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccc3c(-c4cc(Cl)c(CO)c(Cl)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: SUAYMYLVEKORAN-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 553.49, ALogP 7.77, HBA 5, HBD 2, PSA 84.58, QED 0.22
Compound (SMILES): O=C1Nc2ccc(C(=O)c3cc(F)cc(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: PJQRKACJGKAGLP-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.32, ALogP 4.02, HBA 2, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])C(C)(C)Oc1cccc(Cl)c1.[Na+]
InChIKey: NGVGSJWAIMTKAY-UZRNEAQMSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 578.08, ALogP 1.86, HBA 8, HBD 5, PSA 180.36, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CN5CCc6ccccc6C5)sc4C)ccc32)cc1
InChIKey: FOJMTNBMJSGAPC-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant Ecto-5'-nucleotidase assessed as inhibition constant
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.67, ALogP 5.63, HBA 5, HBD 1, PSA 65.54, QED 0.37
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4cccc(Cl)c4)o3)[C@H]2SC1
InChIKey: LTHDQHWLGQUPNJ-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.9, ALogP 3.05, HBA 6, HBD 2, PSA 109.08, QED 0.61
Compound (SMILES): O=C(CCCCCN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1)NO
InChIKey: RBNUPHALGZZRMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 511.41, ALogP 3.23, HBA 6, HBD 5, PSA 139.45, QED 0.19
Compound (SMILES): CC(C)c1cn(COCc2ccccc2)c(=O)n(O)c1=O
InChIKey: MYOXMJLGVXLZDS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 290.32, ALogP 1.54, HBA 6, HBD 1, PSA 73.46, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O
InChIKey: HCGAKPNDXMWIQY-UNXHKMKHSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1634.79
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCOC)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(CC)CC)N(C)C1=O
InChIKey: XIKXRDFBSGQANE-JDPILQOFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of N-terminal biotin-his-tagged MDMX (24 to 108 residues)(unknown origin) binding to p53 incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1196.54
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NC1(c2ccccc2)CC1
InChIKey: QHYCCEDTBJLLJE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 568.1, ALogP 4.03, HBA 7, HBD 6, PSA 140.3, QED 0.13
Compound (SMILES): c1ccc(CCCN(Cc2ccc3ccccc3c2)Cc2ccco2)cc1
InChIKey: SDBRYSCCUDBFFL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.48, ALogP 6.07, HBA 2, HBD 0, PSA 16.38, QED 0.38
Compound (SMILES): CCC(c1ccc2c(c1)COC2)c1nnc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)[nH]1
InChIKey: NJCYQQRIIYESCE-KKFPZRRJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC substrate by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.97, ALogP 4.86, HBA 6, HBD 2, PSA 109.44, QED 0.5
Compound (SMILES): CC(C)c1ccc(N(C)c2ccnc(Nc3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cc3)n2)cc1
InChIKey: YAARIUWCZZVAFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.53, ALogP 6.93, HBA 5, HBD 2, PSA 69.73, QED 0.28
Compound (SMILES): O=C(O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: WRELJNMKLNHYCU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(C2CCOCC2)n1
InChIKey: CFJJIRCSCARUHB-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.44, ALogP 2.57, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): NC(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: DALDBNLISCFZNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 520.3, ALogP 6.5, HBA 6, HBD 2, PSA 103.02, QED 0.3
Compound (SMILES): Oc1ccc(O)c2c1sc1nncn12
InChIKey: VQAMGVVQVZCTNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 207.21, ALogP 1.36, HBA 6, HBD 2, PSA 70.65, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)[C@H](NC(=O)CCCN)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=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: POYKTLPXZQWHCS-XAIVAONWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1221.44
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CCl)C2(C)C
InChIKey: VANMPVOMVFYULW-YERCRUGSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using FAM- KTSAVLQSGFRKMEK-TAMRA as substrate pre-incubated for 1 hr with compound followed by substrate addition measured after 30 mins by FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 551.99, ALogP 0.8, HBA 5, HBD 3, PSA 127.92, QED 0.33
Compound (SMILES): C[C@H]1NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CDHOQEHTFUNKKJ-IMAQRSJWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: CGXXZEQXUNGIRQ-PTQPNLJOSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1791.03
Compound (SMILES): c1ccc(CCN2CCC3(CCN(Cc4ccccc4)C3)C2)cc1
InChIKey: WJBLZSQDYSZFPZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 320.48, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)cc1
InChIKey: LYWITZYGHOARGJ-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 503.67, ALogP 2.18, HBA 6, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): Cc1cc(N)nc(C#Cc2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: JFDQQZHYMAJWLN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 315.37, ALogP 2.75, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): C/C(=C\C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C(C)C.[Na+].[Na+].[Na+]
InChIKey: FHJJAKHUFQUWRB-UYZWHREYSA-K
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 (850 to 1154 residues) expressed in Sf21 cells incubated for 30 mins in presence of ATP by LANCE Ultra assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 714.96, ALogP 6.08, HBA 9, HBD 3, PSA 190.8, QED 0.17
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3F)cc2/C1=C/c1ccc[nH]1
InChIKey: MPLDUXKHRPCKJV-SXGWCWSVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.35, ALogP 4.54, HBA 2, HBD 3, PSA 56.92, QED 0.47
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1nccn1C1CC1)[C@@H]1CCCNC1
InChIKey: BKGGOSSQUDSSRI-LJQANCHMSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 428.5, ALogP 2.75, HBA 8, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)CC[C@@H]3CCCCN3)CCN42)c1C(F)(F)F
InChIKey: UPDVRCOZCMBMAW-FKBYEOEOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 703.21, ALogP 5.06, HBA 10, HBD 2, PSA 121.97, QED 0.35
Compound (SMILES): CC(C)(C)CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: USMDNAMZYAQHCB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 16.42 nM (pChEMBL 7.789999961853027)
Descriptors: MW 418.5, ALogP 2.41, HBA 7, HBD 2, PSA 92.8, QED 0.5
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: BPNIVDNFCGVIJA-NRFANRHFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-treated human THP-1 cells assessed as inhibition of ATP-stimulated IL-1beta release at 1 uM incubated for 30 mins followed by ATP stimulation for 1 hr by ELISA method
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 457.55, ALogP 3.51, HBA 5, HBD 2, PSA 118.41, QED 0.49
Compound (SMILES): N#Cc1ccc(N(n2cnnc2)C(F)(F)c2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: GHGCIKVGOZMBQK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1013.91 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.37, ALogP 1.75, HBA 8, HBD 1, PSA 127.13, QED 0.62
Compound (SMILES): CCN(c1ccc(OCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: QTPQOIHVKILQDG-HJKIFDGESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1048.34
Compound (SMILES): CC(C)(CO)NCc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)nccc2c1
InChIKey: TXJWLGHALWRRDA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.55, ALogP 4.85, HBA 5, HBD 2, PSA 61.28, QED 0.46
Compound (SMILES): CCc1cc(C(=O)NC)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIKey: SHGMSJNVTCKQHS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 587.61, ALogP 5.02, HBA 7, HBD 1, PSA 97.94, QED 0.3
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc(CCCCC)cc1O
InChIKey: AXEVFBMIKLHKQY-CXUHLZMHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo4-AM dye based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.48, ALogP 5.04, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): C[C@](O)(Cn1cc(F)c2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SFWNEEFKVCGGMU-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): C#CCN(CC)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: RYFYERZCXQBRAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 21.94 nM (pChEMBL 7.659999847412109)
Descriptors: MW 409.57, ALogP 5.41, HBA 3, HBD 1, PSA 48.57, QED 0.47
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: RCCPGGOXAZPPJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.55, ALogP 4.09, HBA 8, HBD 2, PSA 106.1, QED 0.46
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4=CC5C=CC=CC5N4)CC3)CC2)c1Cl
InChIKey: FOJAWPAIUACMCV-ZJBHJZIXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 5.76 nM (pChEMBL 8.239999771118164)
Descriptors: MW 495.11, ALogP 4.69, HBA 4, HBD 2, PSA 47.61, QED 0.58
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(S(C)(=O)=O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: JUCNIYCZPSWZIU-GRXQJBFDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.57, ALogP -1.43, HBA 12, HBD 4, PSA 190.72, QED 0.31
Compound (SMILES): C1=NC=NC1CCCCCc1ccccc1
InChIKey: MIEFKRGYTKZNJS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 214.31, ALogP 3.27, HBA 2, HBD 0, PSA 24.72, QED 0.65
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIKey: VXXHFHBGNMSWMO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 478.4, ALogP 1.72, HBA 5, HBD 1, PSA 95.48, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Cn2c(=S)n(-c3ccccc3)c(=O)c3cc(C)ccc32)CC1
InChIKey: MPESXOLPFWKPKN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 480.59, ALogP 3.57, HBA 7, HBD 1, PSA 85.57, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: IGFAIZMGHCSJKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 662.61, ALogP 7.4, HBA 11, HBD 1, PSA 144.05, QED 0.07
Compound (SMILES): c1ccc(-c2cccc3c2CCN3c2nccc3cc(CNC4CCOCC4)cnc23)cc1
InChIKey: WOWZYEJAXOEABN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 128.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.56, ALogP 5.26, HBA 5, HBD 1, PSA 50.28, QED 0.46
Compound (SMILES): CN1C(=O)N=C(NCc2ccccc2)N2C1=NCC2c1cc(F)c(F)c(F)c1
InChIKey: IIKHUDONLSKHKE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 387.37, ALogP 3.03, HBA 4, HBD 1, PSA 60.3, QED 0.82
Compound (SMILES): N[11C](=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-GCSHDQMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu-opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCC[C@@H]4CCC(=O)N4)c3)[nH]c12
InChIKey: QPYQLWPPAGHHJC-QFIPXVFZSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR assay
Measurement: Kd = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.55, ALogP 4.96, HBA 3, HBD 3, PSA 69.81, QED 0.37
Compound (SMILES): Cc1ccccc1[C@H]1CC(=O)N(C[C@]2(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC23CCCC3)C1
InChIKey: PMYWSGRDXKAJGT-HKIQETCMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.72, ALogP 5.44, HBA 3, HBD 1, PSA 60.85, QED 0.57
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ANIPTCWKQVODOH-KRWDZBQOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 427.43, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): CCO[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: CVBQYFQVUSFRAM-HAQNSBGRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 274.37, ALogP 2.83, HBA 5, HBD 1, PSA 51.45, QED 0.91
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccno2)C1
InChIKey: HBRCXTDBULOPOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 471.45, ALogP 2.56, HBA 8, HBD 1, PSA 122.8, QED 0.43
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(/N=N/c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: UENYJBNYNBUBSV-TWINBAIPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1188.37
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(Oc3c(Cl)cccc3C(F)(F)F)n2)cc1
InChIKey: IFUHTSUKXXGMAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.95, ALogP 6.16, HBA 8, HBD 1, PSA 103.3, QED 0.29
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(OCCCC(F)(F)F)c1
InChIKey: IREHGYSFKYIDAO-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 712.55, ALogP 8.12, HBA 7, HBD 2, PSA 122.68, QED 0.1
Compound (SMILES): C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)\c1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: SFBXAIWOZMHLBO-FOCLMDBBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Cbz-Phe-Arg-AMC as substrate pretreated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.48, ALogP 6.24, HBA 5, HBD 1, PSA 72.53, QED 0.35
Compound (SMILES): Cl.Cl.NCCCC(=O)OCCN1CCN(c2cccc3c2ccn3Cc2cccc(F)c2)CC1
InChIKey: NABSMZRUKCIEDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.55, ALogP 3.23, HBA 6, HBD 1, PSA 63.73, QED 0.52
Compound (SMILES): CN([C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: VDPXULWJJLFSHG-DHWXLLNHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 795.89, ALogP 3.76, HBA 8, HBD 6, PSA 223.79, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: NXLCHJYJXJHESM-PULIFWOHSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1871.07
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(Cl)cc1Cl.Cl
InChIKey: XFEWOPWVBOZKII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.28, ALogP 3.52, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(NC3CCC(S(=O)(=O)N4CCCC4)CC3)c3ncc(C4=CCCCC4)n3n2)CC1
InChIKey: JDLZZXNMBJIBEH-SAXTUKQPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.77, ALogP 4.52, HBA 8, HBD 3, PSA 117.65, QED 0.47
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5cc6cc(F)ccc6s5)C4)ncnc3n2)cc1F
InChIKey: MEYWLYXPDZKBLW-KRWDZBQOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.59, ALogP 5.15, HBA 7, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)O)cc3)n2)cc1OC
InChIKey: XNARFQXFWPCRPI-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 397.39, ALogP 2.42, HBA 7, HBD 2, PSA 123.78, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: GGPZCURFVQQROL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of Sirtuin-1 (unknown origin) incubated for 30 mins by luminogenic SIRT-Glo assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 278.36, ALogP 3.45, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIKey: NMRQZCFRTDOLDV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.95, ALogP 4.51, HBA 7, HBD 2, PSA 68.18, QED 0.58
Compound (SMILES): Cc1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1C
InChIKey: QOQPFLZAFGHMQP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 420.56, ALogP 5.86, HBA 4, HBD 1, PSA 53.64, QED 0.45