lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cnn2c1NC(c1ccc(Cl)cc1)CC2C(F)F)N1C[C@H]2CCCC[C@H]2C1
InChIKey: AAEWGFADFPBZMD-MYMYQCDVSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.92, ALogP 5.16, HBA 4, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)CC1CCCCC1
InChIKey: FWIQJTFVPXBFAJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.55, ALogP 4.78, HBA 5, HBD 2, PSA 118.41, QED 0.48
Compound (SMILES): O[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C(F)(F)F)cn4n3)n2)C[C@@H]1F
InChIKey: PYNYUHSXGHLWOH-JKSUJKDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 525.51, ALogP 3.46, HBA 10, HBD 2, PSA 101.97, QED 0.5
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CCN(C7COC7)CC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: VDDMVNGKQUWJRT-PGTVGAIHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 608.54, ALogP 2.76, HBA 10, HBD 3, PSA 125.79, QED 0.3
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C[C@@H]1F
InChIKey: GLHYRQWMDPGWCN-YWKLCCRHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 472.57, ALogP 6.18, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)c(SCc2ccccc2)cc1Cl
InChIKey: WZRQYPLKIISUSR-BHGWPJFGSA-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 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 144.3 nM (pChEMBL 6.840000152587891)
Descriptors: MW 491.98, ALogP 3.45, HBA 7, HBD 4, PSA 142.08, QED 0.23
Compound (SMILES): C#CCCCOc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: PYNQHBOMJOHQNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 519.65, ALogP 5.98, HBA 6, HBD 0, PSA 56.71, QED 0.18
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccccc3)cc2C(N)=O)c1
InChIKey: YKZHROVHDAPJHW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 336.37, ALogP 4.12, HBA 4, HBD 3, PSA 80.04, QED 0.65
Compound (SMILES): O=c1c(N2CCNCC2)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: UOHNEAADIXPGFK-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.5, ALogP 1.96, HBA 9, HBD 1, PSA 93.24, QED 0.46
Compound (SMILES): CCC(c1cn(-c2cnn(C(F)F)c2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: PTWKKBQBDFITCW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 1327 nM (pChEMBL 5.880000114440918)
Descriptors: MW 562.37, ALogP 4.58, HBA 11, HBD 0, PSA 110.47, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC.Cl
InChIKey: DBVJCWPHJNURGZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCn1c(=O)c2cc(OC)c(OC)cc2c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c21
InChIKey: XIPWBOHDZGBBKG-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 472.95, ALogP 4.65, HBA 6, HBD 1, PSA 86.63, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)NNC(=O)c2oc3ccccc3c2CN2CCN(c3ccccc3)CC2)c1
InChIKey: DLSGMAQHSIRVJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 46.88 nM (pChEMBL 7.329999923706055)
Descriptors: MW 499.57, ALogP 4.23, HBA 6, HBD 3, PSA 99.08, QED 0.34
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HRNFTXFULYDJEK-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 561.64, ALogP 4.62, HBA 9, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1
InChIKey: QNHCUYXLHQODAB-ORAYPTAESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.55, ALogP 4.09, HBA 6, HBD 2, PSA 101.21, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B(O)O)cc3)c(F)c2)[C@H]1NC(C)=O
InChIKey: NLAHHAATVFFXKD-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 542.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(C(=O)NO)s5)CC4)cc3)n2)cc1
InChIKey: XNVARFJZNXXTTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 622.73, ALogP 3.2, HBA 11, HBD 5, PSA 168.89, QED 0.13
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCOC[C@H]3CO4)c12
InChIKey: RHXRGHHLFRILLC-YXERLDLWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas G12D mutant in human ASPC1 cells assessed as inhibition of ERK phosphorylation at Thr202/Tyr204 residues incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 657.12, ALogP 5.84, HBA 10, HBD 1, PSA 109.76, QED 0.29
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(-c4nnn[nH]4)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: FDDWGMFSUHYEEF-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.46, ALogP 1.92, HBA 10, HBD 1, PSA 125.39, QED 0.38
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CC(C)N2CCN(C)CC2)ns1
InChIKey: HVVLXWKDAUTPMC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 493.56, ALogP 4.56, HBA 7, HBD 1, PSA 74.5, QED 0.54
Compound (SMILES): N[C@H](CNC(=O)c1cc(Br)c(-c2ccccc2Br)s1)C(=O)O
InChIKey: TZFJBKHOXQOXRS-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.14, ALogP 3.08, HBA 4, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): CC[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)CC3=O)ccc2c1=O)C(F)(F)F
InChIKey: NIUWRFPALPDUHZ-ZBEGNZNMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.41, ALogP 2.97, HBA 6, HBD 2, PSA 104.53, QED 0.5
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc2c(c1)OC(F)(F)O2
InChIKey: RXAYFIYQWQGNIG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.43, ALogP 3.33, HBA 7, HBD 0, PSA 73.66, QED 0.61
Compound (SMILES): Cn1ccc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: FVAQFUCJTPHNNI-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 344.4, ALogP 2.45, HBA 7, HBD 1, PSA 78.27, QED 0.79
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-UNHDOIQYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): Cc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(CN1CCOCC1=O)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: LJHXZMVLXYREQZ-JQFXNRFXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 591.66, ALogP 5.94, HBA 6, HBD 1, PSA 83.18, QED 0.26
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(/C(N)=N/O)cc2)c1
InChIKey: IMCAKSRFVKJJSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 300.32, ALogP 2.43, HBA 4, HBD 4, PSA 108.97, QED 0.3
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1CCCC(N)C1
InChIKey: OCSYRIBLYGUKIW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.41, ALogP 1.09, HBA 7, HBD 2, PSA 131.09, QED 0.57
Compound (SMILES): CC[C@@H](NC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H](O)CC3=O)ccc2c1=O)C(F)(F)F
InChIKey: ZOOMIJNXIAGSJL-YVEFUNNKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 510.42, ALogP 2.83, HBA 6, HBD 2, PSA 104.53, QED 0.51
Compound (SMILES): Cc1nc(C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: RXOWDYGZAORXAV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 515.59, ALogP 6.58, HBA 6, HBD 2, PSA 93.28, QED 0.28
Compound (SMILES): COc1ccc2nc(-c3cc(C)cc4nc(OC)ncc34)sc2c1
InChIKey: QDXSIPVTCDIAMB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 337.4, ALogP 4.23, HBA 6, HBD 0, PSA 57.13, QED 0.56
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: GPEWNXJYTBPPIV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 319.79, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CS(=N)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2Cl)c1
InChIKey: YTTNKXUAJRPSAF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.86, ALogP 5.97, HBA 5, HBD 2, PSA 92.14, QED 0.43
Compound (SMILES): O=C(NCn1cncn1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: IVVSEUJZOURMKP-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 355.35, ALogP 0.52, HBA 8, HBD 2, PSA 111.27, QED 0.67
Compound (SMILES): Fc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: VVTSYANGGSQUBF-YDZHTSKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.44, ALogP 4.85, HBA 3, HBD 2, PSA 49.31, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1cccc(Cl)c1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LTJQYXKDFSDDRE-KFDAMUOLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.94, ALogP 3.81, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cnc2nc(N)c3c(c2c1)COC3
InChIKey: WZJYUIDDTROPEN-CYBMUJFWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 495.47, ALogP 3.85, HBA 8, HBD 1, PSA 120.01, QED 0.44
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)on4)cc3)ccn2)cn1)NO
InChIKey: OZVTYJMZSKNRDF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 573.53, ALogP 5.84, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2F)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: WWKZKWGPFLBPPZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.45, ALogP 4.35, HBA 7, HBD 1, PSA 80.49, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(-c2ccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)cc2)ccn1
InChIKey: NMJACQFOXDMQTN-XMMPIXPASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 589.06, ALogP 7.19, HBA 4, HBD 3, PSA 100.19, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(CO)c1
InChIKey: CSUFTNJBZLYBIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 552.57, ALogP 4.88, HBA 8, HBD 3, PSA 144.73, QED 0.23
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4cc(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: FDHGPXLLNWPPBC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.02, ALogP 4.56, HBA 6, HBD 1, PSA 71.74, QED 0.45
Compound (SMILES): O=C1CCC(c2ccn[nH]2)C(=O)N1
InChIKey: GQVRPMQPHSTVCW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 179.18, ALogP -0.07, HBA 3, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCc3cc(F)cnc32)c(F)c1
InChIKey: NMXQNDATLMYVJH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 333.29, ALogP 1.96, HBA 4, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cncs1
InChIKey: QWUISYDBRADMPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.43, ALogP 2.31, HBA 6, HBD 2, PSA 80.04, QED 0.82
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: CHGQYFURBHRNMA-QBHOUYDASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal GST-tagged BRD4-BD1 (unknown origin) using biotinylated histon4 peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 770.27, ALogP 4.53, HBA 12, HBD 2, PSA 182.02, QED 0.15
Compound (SMILES): COCCn1nc2c(c1C#N)-c1cnc3[nH]cc(c3c1)-c1cn(nc1C(F)(F)F)CCCC(=O)N(C)C2
InChIKey: WFCVOHLBJPUEFW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 512.5, ALogP 3.58, HBA 8, HBD 1, PSA 117.65, QED 0.45
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCC2)cn1
InChIKey: PEWLSNMMANEVOE-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 499.62, ALogP 2.97, HBA 6, HBD 2, PSA 90.7, QED 0.54
Compound (SMILES): Cc1cc(=O)[nH]c2cc(NC(=O)[C@H]3O[C@@H](n4cc(C#Cc5cncnc5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc12
InChIKey: MCXZKMHXLCZKGW-NBCVKUGOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 538.52, ALogP 0.61, HBA 11, HBD 5, PSA 194.16, QED 0.2
Compound (SMILES): NC(=O)c1cc(OCc2ccc(-c3cccnc3)cc2)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIKey: YEAQQCBAQBWTDA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 569.32, ALogP 5.63, HBA 5, HBD 3, PSA 122.74, QED 0.25
Compound (SMILES): COC(=O)c1csc(CNC(=O)Nc2c(-c3cccc(Cl)c3Cl)ccc3c2CCC3)c1
InChIKey: YRWAOKVNHBUYDS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.4, ALogP 6.32, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C1c2c(sc3c2CCCCC3)OC(c2ccc(Cl)cc2)N1c1ccccc1
InChIKey: RSEZPTUSUAZTRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins in presence of substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 409.94, ALogP 6.41, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCCn1cc(-n2c(CC)c(C(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)c(Cl)cc32)cn1
InChIKey: MUADGNTWBFXQDK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.95, ALogP 5.41, HBA 6, HBD 2, PSA 98.38, QED 0.35
Compound (SMILES): N#Cc1c(-c2ccco2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: RUUFLAZMBVJXAY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 343.8, ALogP 3.85, HBA 5, HBD 1, PSA 82.68, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCNCC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: QIHJSYNMWVYLCU-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.54, ALogP 5.62, HBA 3, HBD 3, PSA 52.74, QED 0.41
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(C)c(Cl)c(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: DTICFTMTROLHBA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 488.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 614.07, ALogP 6.82, HBA 9, HBD 0, PSA 91.08, QED 0.22
Compound (SMILES): O=c1ccc2cc(COc3cccc(F)c3)ccc2o1
InChIKey: XMZJTBQBIQLPPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 682.33 nM (pChEMBL 6.170000076293945)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1ccc2cc1[C@@H](C)N1Cc3cc(ccc3OS1(=O)=O)OCCOCCn1nnc3c(C)c(ccc31)[C@H]2CC(=O)O
InChIKey: CAHCZMVBPKUGCY-IBVKSMDESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 Kelch domain (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 592.67, ALogP 4.26, HBA 9, HBD 1, PSA 133.08, QED 0.36
Compound (SMILES): Cc1nc(OCc2ccccc2)ccc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: PGYPWBGMNPUBID-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.95, ALogP 6.22, HBA 5, HBD 2, PSA 89.55, QED 0.45
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ncccc2C#N)N=C(c2ccccc2)c2ccccc21
InChIKey: ABHBQIKLXPQLHI-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.63, ALogP 3.05, HBA 8, HBD 3, PSA 139.58, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2cccc(I)c2)C1=O
InChIKey: LJMVMSWVBJQFQL-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 36970 nM (pChEMBL 4.429999828338623)
Descriptors: MW 468.63, ALogP 3.43, HBA 4, HBD 2, PSA 86.71, QED 0.53
Compound (SMILES): CCn1c(=O)c2c(c(C(=O)Nc3ccc(C(=O)O)cc3)cn2-c2cnn(C(C)C)c2)c2ccccc21
InChIKey: ZNPSDIQIWSPRMM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 483.53, ALogP 4.69, HBA 7, HBD 2, PSA 111.15, QED 0.36
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: UIORNKAQPQNGSB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.44, ALogP 4.99, HBA 5, HBD 3, PSA 106.07, QED 0.46
Compound (SMILES): COc1ccccc1-c1csc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c2)n1
InChIKey: SFVJILIRZYZVKX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C(=O)C(F)(F)F)CC5)cn4)ncc3F)cc1O2
InChIKey: AACUTZBXIXDVRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 627.6, ALogP 3.98, HBA 9, HBD 1, PSA 120.86, QED 0.43
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl
InChIKey: QKPWBBNBOYKWOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 435.31, ALogP 5.06, HBA 5, HBD 1, PSA 82.48, QED 0.68
Compound (SMILES): Cc1cccc(CCP(=O)(O)C(N)CCC(=O)O)c1
InChIKey: QVJSNXKYRBOPMH-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 285.28, ALogP 1.96, HBA 3, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): O[C@H](COc1ccc(Br)cc1)CN1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: DBRPLQZOFYYYFY-FQEVSTJZSA-N
Target: Myeloid differentiation primary response protein MyD88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99836
Assay: Binding affinity to CM5 sensor chip immobilized human MyD88 TIR domain assessed as dissociation constant by SPR analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.37, ALogP 3.49, HBA 4, HBD 2, PSA 51.73, QED 0.59
Compound (SMILES): O=c1ccc2cc(OCc3ccc(F)cc3)ccc2o1
InChIKey: REGYESIEARNZAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 366.73 nM (pChEMBL 6.440000057220459)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CN(C)C(=O)C[C@H](NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: IZVWEATWYTVSGA-OALUTQOASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 551.67, ALogP 1.07, HBA 7, HBD 5, PSA 180.16, QED 0.14
Compound (SMILES): OC1(c2ccccc2)CSC(=S)N1Cc1ccccc1
InChIKey: ASDJEXFAWDPZFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.44, ALogP 3.37, HBA 3, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1cccc(S(=N)(=O)/C=C/c2c(F)cccc2F)c1
InChIKey: UUVGIRYNZBVTSU-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 3539 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.34, ALogP 4.05, HBA 3, HBD 1, PSA 50.15, QED 0.93
Compound (SMILES): O=C(CCSc1nc2ccccc2o1)Nc1nnc(-c2ccccc2)s1
InChIKey: ZPERKZJJEHNAEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.47, ALogP 4.47, HBA 7, HBD 1, PSA 80.91, QED 0.5
Compound (SMILES): CCCNNC(=O)CCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3
InChIKey: NOFVMQNPTOZGPR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 476.58, ALogP 4.74, HBA 6, HBD 3, PSA 97.38, QED 0.21
Compound (SMILES): COc1ccccc1NC(=O)Cc1c(-c2ccc(F)cc2)nc2ccc(C)nn12
InChIKey: AMIMFTZCRBWOJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 390.42, ALogP 4.03, HBA 5, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN(C)C
InChIKey: UIMPNAHNXHEDOE-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.8, ALogP 5.44, HBA 8, HBD 0, PSA 57.2, QED 0.37
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: CEIHNGMIGYACEW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal His6-tagged human HSP90alpha (1 to 241 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 425.32, ALogP 3.45, HBA 4, HBD 3, PSA 100.45, QED 0.68
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: LHVWNNYPUDZLSH-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C)COC2)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: OLEJHZMITMHHOJ-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 555.66, ALogP 2.14, HBA 11, HBD 2, PSA 132.73, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2O)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: GOSWPXAUAIFBQY-NSKAYECMSA-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 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 537.2 nM (pChEMBL 6.269999980926514)
Descriptors: MW 572.87, ALogP 4.65, HBA 6, HBD 3, PSA 121.85, QED 0.22
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cc(F)cc(Cl)c1
InChIKey: MUWZNKLYBNDADM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): Oc1cccc2[nH]cc(CCNC3CC3)c12
InChIKey: GYDNWDLHOBAGAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) stably transfected in HEK293 cells assessed as increase in calcium flux measured after 50 mins by Fluo-4 DirectTM dye based FLIPR assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 216.28, ALogP 2.17, HBA 2, HBD 3, PSA 48.05, QED 0.73
Compound (SMILES): CC[C@H](c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-JOCHJYFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCCCCCCCCC(=O)NCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: RQJINLMKDSRVOO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 917.08, ALogP 5.95, HBA 13, HBD 2, PSA 187.39, QED 0.06
Compound (SMILES): c1ccc(-c2ccc(-c3ccccc3NCCCn3ccnc3)cc2)cc1
InChIKey: HFUNFXXYQCJVGB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 353.47, ALogP 5.72, HBA 3, HBD 1, PSA 29.85, QED 0.43
Compound (SMILES): O=C(NCc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3cn[nH]c(=O)c23)ccc1C1CCOCC1)NC1CC1
InChIKey: LBZVCGRLQJLSLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 568.61, ALogP 4.37, HBA 8, HBD 4, PSA 138.33, QED 0.23
Compound (SMILES): CC1=CC(=O)[C@](C)(O)C(=O)/C1=C\Nc1ccc(Oc2ccc(C#N)cc2)cc1
InChIKey: NBNKVDHBVUNWQJ-QUYTYNJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 374.4, ALogP 3.5, HBA 6, HBD 2, PSA 99.42, QED 0.63
Compound (SMILES): CC(C)(C)N1C[C@@H](c2ccc(F)cc2F)[C@](F)(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)C1
InChIKey: HPIAEFBIWKRAIT-IEWVHIKDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 639.68, ALogP 6.6, HBA 4, HBD 1, PSA 64.09, QED 0.37
Compound (SMILES): CCCNCc1[nH]c2c(=O)n(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)cc(Cl)c2c1Cl
InChIKey: NCEIEBXBTPZBKJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 511.46, ALogP 5.11, HBA 6, HBD 2, PSA 80.53, QED 0.34
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1Cl.Cl
InChIKey: YXTOLXSDGLHZLJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 4.05, HBA 6, HBD 1, PSA 65.5, QED 0.75
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)cc2OC)[C@H]1NC(C)=O
InChIKey: FOIJEGPHDOILSQ-KJYTXNCISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 554.45
Compound (SMILES): OCCOCCNc1cc(-c2ccccc2)nc2c(-c3ccccc3)cnn12
InChIKey: LATBTIFQBNNMHG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.44, ALogP 3.48, HBA 6, HBD 2, PSA 71.68, QED 0.46
Compound (SMILES): C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3n2)CC1
InChIKey: RMXXQIGYECFNBS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human wild type HER2 using PolyEY as substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.53, ALogP 4.1, HBA 8, HBD 1, PSA 96.37, QED 0.42
Compound (SMILES): COc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCN3CCN(C)CC3)c2cc1OC
InChIKey: XAFOOAMKAWDIFD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 22.68 nM (pChEMBL 7.639999866485596)
Descriptors: MW 489.54, ALogP 4.95, HBA 6, HBD 0, PSA 47.06, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FVCUUONUWUDRMG-BZSNPIMASA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 514.67, ALogP 5.9, HBA 5, HBD 1, PSA 96.26, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cccc(-c4ccncc4)c3s2)c1
InChIKey: NSUJJABUIJNTEI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(C(C)C)c3nc12
InChIKey: GQOSQENPEBOJNW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human his-tagged 15-LOX-2 expressed in Escherichia coli BL21 DE3 pLysS cells using arachidonic acid as substrate preincubated for 2 mins followed by substrate addition measured after 20 to 100 secs by spectrophotometric analysis relative to control
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 424.51, ALogP 1.08, HBA 8, HBD 2, PSA 104.72, QED 0.6
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: ZNVXFVLXHQCAGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.74, ALogP 3.08, HBA 3, HBD 4, PSA 99.74, QED 0.3