lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)CNC3=O)cc1
InChIKey: NBDNCIOFYBRPDG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.12, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): O=C(COCc1ccccc1)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: WAHPKSJMPFGRAN-HWWYHQDPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1125.42
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1N1CCC(NC2CCCOC2)CC1
InChIKey: LMQYSTUTXHIJKK-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 interaction (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 361.49, ALogP 3.96, HBA 4, HBD 1, PSA 48.29, QED 0.9
Compound (SMILES): Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2nccc(NCC(=O)O)c21
InChIKey: SUBNQVJGRZIRPQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in presence of BETP by BETP sensitized time-resolved fluorescence assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 539.01, ALogP 4.61, HBA 8, HBD 2, PSA 105.4, QED 0.32
Compound (SMILES): CCc1nc([C@@H](N)CC(C)C)nc2ccc(-c3cnco3)cc12
InChIKey: JYMYPMVQKKTROD-AWEZNQCLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.4, ALogP 3.89, HBA 5, HBD 1, PSA 77.83, QED 0.77
Compound (SMILES): Nc1nc(NCCNC(=O)CCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: ANKROASJOOUVQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 677.77, ALogP 2.37, HBA 12, HBD 5, PSA 202.15, QED 0.11
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2N)cc1F
InChIKey: SHTASVBUYVBQSH-APPZFPTMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 181.21, ALogP 1.65, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Cc1cc(CN)ccc1-c1ncn(C)c1-c1ccc(C#N)cc1
InChIKey: HJJDFUDACZUSPL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 302.38, ALogP 3.39, HBA 4, HBD 1, PSA 67.63, QED 0.81
Compound (SMILES): NC(=O)/C=C/c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1
InChIKey: IPPGXRJXMXVNLN-MDWZMJQESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.45, ALogP 3.2, HBA 5, HBD 2, PSA 113.23, QED 0.45
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CC6CC(C5)O6)CC4)cc3)n2)cc1
InChIKey: MCYIJFIRVPYHPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.61, ALogP 3.58, HBA 8, HBD 2, PSA 106.41, QED 0.47
Compound (SMILES): COc1cc(C(=O)NC2CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2cc[nH]c2n1
InChIKey: YQGSMIQRGJAWNI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 10.86 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.5, ALogP 4.52, HBA 7, HBD 3, PSA 118.23, QED 0.36
Compound (SMILES): CC(C)(C)CC(=O)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
InChIKey: UDVUZHWNFFVLLQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 496.58, ALogP 2.67, HBA 5, HBD 1, PSA 103.44, QED 0.64
Compound (SMILES): CC(c1ccccc1)N(C)c1ccc(C#N)c(C(F)(F)F)n1
InChIKey: UHHTVWMURIXVGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human Androgen receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.3, ALogP 4.17, HBA 3, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): Cc1c(F)cccc1CC1OC(=O)c2cc(N3CC[C@@H](O)C3)ccc21
InChIKey: HENNGELNWNFLLQ-NYRJJRHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 341.38, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1cc(F)c(Cl)cc1N3
InChIKey: WBIAOFSWATWTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.87, ALogP 5.51, HBA 6, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cc7ccccc7o6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: AECKZQJFRQNFMA-DWVGVLABSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 789.55, ALogP 0.68, HBA 20, HBD 7, PSA 329.9, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1
InChIKey: AKFZSHPZKXBMCK-BBRMVZONSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 529.93, ALogP 2.93, HBA 8, HBD 3, PSA 130.9, QED 0.45
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(Cl)c4)s3)cccc2s1
InChIKey: SCPUCWVMRBQJLW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 359.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 426.95, ALogP 5.31, HBA 4, HBD 2, PSA 72.19, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: WQEFYEUNVFDIII-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.57, ALogP 3.49, HBA 8, HBD 1, PSA 138.19, QED 0.17
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)CCCCNC(=N)N(C)C)ccc2c1
InChIKey: KFPSRZVIPTYVIV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 386.45, ALogP 2.53, HBA 5, HBD 4, PSA 114.75, QED 0.25
Compound (SMILES): CON(C)C(=O)Oc1ccc(-c2coc3cc(OC(=O)N(C)OC)cc(O)c3c2=O)cc1
InChIKey: PCLHCZYIIDGCQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 444.4, ALogP 3.15, HBA 9, HBD 1, PSA 127.98, QED 0.59
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)Nc2cccc(-c3sc(N)nc3C)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LLSVRGWJGSWAPP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.59, ALogP 4.32, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N1CCCCC1)C2
InChIKey: VUEKKKDGNCPLAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.51, ALogP 4.73, HBA 5, HBD 0, PSA 71.7, QED 0.57
Compound (SMILES): C#CCOCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NPKRZVPZKWYOGG-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1073.34
Compound (SMILES): C[n+]1c2ccccc2c(NCC(=O)[C@@H](N)CCCCNC(=O)CN)c2oc3ccccc3c21
InChIKey: OXJWCTOVXFBMSN-SFHVURJKSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP-LIG assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 448.55, ALogP 2.12, HBA 6, HBD 4, PSA 127.26, QED 0.22
Compound (SMILES): C[C@@]1(c2cccc(Nc3ccc(C4CC4)nc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1
InChIKey: SMWXTFXZNJCTMY-DEOSSOPVSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum recombinant C-terminal TEV cleavable 8his-tagged PMX by FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.97, ALogP 4.51, HBA 5, HBD 3, PSA 90.34, QED 0.62
Compound (SMILES): Cc1nccn1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(Cc1ccccn1)C2=O
InChIKey: WRAJXTAYFDNAPQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 480.49, ALogP 4.25, HBA 6, HBD 0, PSA 68.84, QED 0.43
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCNCC3)c2cc1OC
InChIKey: IWCQFLMFZIICRT-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 388.52, ALogP 2.17, HBA 8, HBD 3, PSA 83.57, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(Cl)cc2)cc1
InChIKey: RXDYYGHAZUOEDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 7.11 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.81, ALogP 3.84, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4cccc(C#N)c4)c(F)c3F)c2=O)n[nH]c1=O
InChIKey: LTVVJVDBXVBZIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 503.39, ALogP 3.95, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
InChIKey: SLUQNZOSUXAFBM-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate in presence of SOS1/GppNHp incubated for 2 hr by BODIPY fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.05, ALogP 5.75, HBA 8, HBD 1, PSA 79.54, QED 0.27
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4ccc5ccccc5n4)CC3)c2[nH]1
InChIKey: ZXICUZJFSXLALO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 359.43, ALogP 2.73, HBA 4, HBD 2, PSA 68.02, QED 0.59
Compound (SMILES): CCC/C=C/C(=O)Nc1cc(Nc2ncc(-c3cc4ccccc4n3C)c(C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: IEUDVPOTLPCPCL-XNTDXEJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 555.73, ALogP 5.99, HBA 8, HBD 2, PSA 87.55, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ZBRXBMWNCSTOCJ-RBLRGALTSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1430.77
Compound (SMILES): Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CC4CC3CO4)c2c1
InChIKey: QMZZDONBTKFKIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 422.49, ALogP 4.16, HBA 6, HBD 1, PSA 71.86, QED 0.47
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(C(C)O)cc(-c3cnn(C4CC4)c3)c2F)c2cc(OC(=O)N(C)C)ccn12
InChIKey: QWDFQURJNVFZTL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 26.22 nM (pChEMBL 7.579999923706055)
Descriptors: MW 533.56, ALogP 4.85, HBA 8, HBD 2, PSA 118.17, QED 0.33
Compound (SMILES): CN1CC[C@@H](O)[C@H](c2c(O)cc(O)c3c2OC(c2ccccc2Cl)CC3=O)C1
InChIKey: OOPYJTJOYPOYMG-LTPICJTISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.86, ALogP 3.24, HBA 6, HBD 3, PSA 90.23, QED 0.71
Compound (SMILES): CC(C)Sc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: ATGJPZJTBYAROM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 300.34, ALogP 3.59, HBA 6, HBD 0, PSA 81.81, QED 0.24
Compound (SMILES): COc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)CC2
InChIKey: JXFYROJRZJPKTQ-IRXDYDNUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 432.48, ALogP 1.92, HBA 7, HBD 1, PSA 102.24, QED 0.68
Compound (SMILES): COc1cc2nc(Nc3cccc(S(N)(=O)=O)c3)nc(NCC(C)C)c2cc1OC
InChIKey: FGAYUEGULAYROL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 431.52, ALogP 3.11, HBA 8, HBD 3, PSA 128.46, QED 0.5
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3cccc([N+](=O)[O-])c3)cc21)c1ccccc1O[11CH3]
InChIKey: HPJOUJPAYGMDLI-JVVVGQRLSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to TSPO in Sprague-Dawley rat brain
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 433.42, ALogP 3.84, HBA 7, HBD 0, PSA 107.82, QED 0.34
Compound (SMILES): CCCN(CCC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: SDSCJDCHYKVMHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 449.62, ALogP 5.55, HBA 4, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): O=C(Nc1nccs1)C(c1cc[nH]n1)N1Cc2ccccc2C1=O
InChIKey: ROZYUWBHJQPYBK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 339.38, ALogP 2.2, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1C
InChIKey: WJTLXUGJQIDIJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 447.55, ALogP 5.16, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): CCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XXDSKBHNBRCBID-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.5, ALogP 4.27, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC2=NS(=O)(=O)c3ccc(Cl)cc3N2)cc1
InChIKey: PFAPVCWLWJEDAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.9, ALogP 1.29, HBA 6, HBD 3, PSA 130.72, QED 0.69
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1ccccc1Cl
InChIKey: IXEIHIYWFMBXKX-ORAYPTAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 2811 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.9, ALogP 2.53, HBA 6, HBD 1, PSA 73.38, QED 0.86
Compound (SMILES): CC(=O)N(c1ccc2ncoc2c1)c1cc(NC(=O)Cc2cccc(F)c2Cl)ccn1
InChIKey: HNSUJQJYBMBJCE-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Inhibition of human P2X4 stably expressed in human HEK293 cells assessed as intracellular calcium flux incubated for 30 mins in presence of agonist Benzoylbenzoyl-ATP by Fluo8-AM dye based FLIPR assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.85, ALogP 4.88, HBA 5, HBD 1, PSA 88.33, QED 0.48
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccccc1/C2=N\OCc1ccccc1
InChIKey: GKOWDIBLCDZJHF-NCELDCMTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human full length USP8 overexpressed in baculovirus-infected insect cells using ubiquitin-C-terminal 7-amido-4-methylcoumarin as substrate by fluorescence spectroscopy
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 337.34, ALogP 3.17, HBA 6, HBD 0, PSA 94.95, QED 0.54
Compound (SMILES): CCc1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1.[Na+]
InChIKey: VTKJGBWCFGHWAK-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 364.45, ALogP 3.63, HBA 4, HBD 1, PSA 62.13, QED 0.85
Compound (SMILES): O=C(N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2)c1ccccc1
InChIKey: XRFAVQCUBSYAIS-WUCHXUMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.564 nM (pChEMBL 9.25)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): CNc1ncc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(-c3c(C)cnn3C)c2)cn1
InChIKey: KLBUHKIAUSWYNS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 471.57, ALogP 3.44, HBA 7, HBD 3, PSA 117.59, QED 0.4
Compound (SMILES): CC1(C)COc2c(C(=O)N[C@H]3CN4C(=N)N[C@@H](CO)[C@@H]5NC(=N)N[C@@]54C3(O)O)cccc21
InChIKey: ZUPILDXMDFYYGB-SWDXJLKVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.48, ALogP -2.46, HBA 7, HBD 9, PSA 186.05, QED 0.23
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(C)ccn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: WECVEYOPFCRZII-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 514.42, ALogP 7.06, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1ccc(-c2ccc(Cl)c(C)c2)cc1OC
InChIKey: LPSTUIKKMUOIOD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 527.99, ALogP 4.99, HBA 7, HBD 2, PSA 126.66, QED 0.35
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: RZTKCADKVFEBSP-RBQQCVMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 501.59, ALogP 5.74, HBA 4, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)CCC/C(=C\C(=O)O)C2O
InChIKey: UGMMUKXOWYESQU-DHZHZOJOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 232.28, ALogP 2.38, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CO)cc3)cn2c1NC(=O)OCc1ccc(F)c(F)c1
InChIKey: OGOMPRYATWBQDV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.47, ALogP 5.39, HBA 5, HBD 2, PSA 75.86, QED 0.41
Compound (SMILES): c1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: CQQFROSWZZEHKA-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.5, ALogP 4.3, HBA 4, HBD 2, PSA 75.18, QED 0.41
Compound (SMILES): CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: OESLVPZARHNUSJ-DEOSSOPVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 601.69, ALogP 3.74, HBA 9, HBD 4, PSA 143.67, QED 0.13
Compound (SMILES): CCC[C@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
InChIKey: ILYPAKWDDIPWBD-FQEVSTJZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475.56, ALogP 6.05, HBA 4, HBD 1, PSA 75.43, QED 0.45
Compound (SMILES): CCCOc1cc(NC(=O)NNc2cc(-c3ccc(OC)cc3)c3cnn(C)c3n2)cc(Cl)n1
InChIKey: NDSLUPSTMXPYTO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 3140 nM (pChEMBL 5.5)
Descriptors: MW 481.94, ALogP 4.63, HBA 8, HBD 3, PSA 115.22, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChIKey: YSWCKTNARSLDLQ-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.5, ALogP 1.81, HBA 9, HBD 4, PSA 153.96, QED 0.32
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cc(F)cc(N4CCOCC4)c3)nc3ccoc23)[C@H]2C=C[C@@H]1C2
InChIKey: MPYUEFXHKFQGQP-BBNYVJOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.5, ALogP 3.03, HBA 8, HBD 3, PSA 118.54, QED 0.48
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4CCNC4C3)c12
InChIKey: ACMIJDVJWLMBCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 434.48, ALogP 2.98, HBA 8, HBD 3, PSA 103.88, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@@]2(OC1=O)c1cc(O)ccc1OC(=O)[C@]2(CC/C=C(\C)CCC=C(C)C)CC(=O)c1cc(O)ccc1O
InChIKey: XZLYASGIHCSKRD-STSUMCCMSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-Nitrophenyl butyrate substrate incubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 682.85, ALogP 9.61, HBA 8, HBD 3, PSA 130.36, QED 0.06
Compound (SMILES): CC1=C(C(=O)OCc2cncs2)C(c2ccc3c(cnn3C)c2)C(C(=O)OCc2cncs2)=C(C)N1
InChIKey: DIBLXUOREHSWCN-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 521.62, ALogP 4.21, HBA 11, HBD 1, PSA 108.23, QED 0.36
Compound (SMILES): Cc1sc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MIOFFYRKIMGZKM-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 595.21, ALogP 9.13, HBA 6, HBD 0, PSA 54.08, QED 0.16
Compound (SMILES): FC(F)(F)c1cc(NCc2cccc(Br)c2)c2cn[nH]c2c1
InChIKey: ICJWCKAUHQRSHF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 19090 nM (pChEMBL 4.71999979019165)
Descriptors: MW 370.17, ALogP 4.96, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): Nc1nc(C(=O)NCc2cccnc2)cn2c1nc1ccccc12
InChIKey: DMRGTSADNQMEHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)CC1
InChIKey: DIMOQBNFIGMIPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.681 nM (pChEMBL 8.25)
Descriptors: MW 461.57, ALogP 3.01, HBA 7, HBD 2, PSA 89.62, QED 0.55
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(CC#N)CCN31
InChIKey: BRQSDCYBDQWGIF-WBVHZDCISA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.54, ALogP 4.98, HBA 7, HBD 1, PSA 77.31, QED 0.5
Compound (SMILES): NCCCCOc1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
InChIKey: XAQTUCLMVMUIFF-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.2, ALogP 5.45, HBA 4, HBD 1, PSA 61.03, QED 0.46
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2csc3ccccc23)cc1
InChIKey: QTTOTSJPVAAYQL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 581.16, ALogP 6.14, HBA 5, HBD 1, PSA 75.71, QED 0.2
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1(c2ccccc2)CC1
InChIKey: MFLSWUJMLWKBEZ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 321.41, ALogP 3.88, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC(C)CNC(=O)c1cn2c(nc3ccccc32)c(N)n1
InChIKey: FXIFYNGLZONIFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 283.34, ALogP 1.85, HBA 5, HBD 2, PSA 85.31, QED 0.77
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4c[nH]c5ccccc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: SWQKPSLHNJIZMB-XXIQNXCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 619.81, ALogP 5.83, HBA 5, HBD 2, PSA 80.91, QED 0.25
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2Cc3ccccc3C2)cc1
InChIKey: QCKGAEKQACBALR-HSZRJFAPSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 428.47, ALogP 3.97, HBA 3, HBD 2, PSA 85.23, QED 0.64
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CCCCC3)nc3ccccc32)cc1
InChIKey: XMVBWUBLQXSFBU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 587.79, ALogP 7.97, HBA 6, HBD 1, PSA 90.29, QED 0.18
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccccc2N2CCC(C(N)=O)CC2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIKey: PKIZSDFXBLJTBY-CLSOAGJSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 564.68, ALogP 4.36, HBA 6, HBD 2, PSA 96.49, QED 0.44
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCOC4)nn23)c1
InChIKey: XNMAPUNKOCMYMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 419.45, ALogP 1.72, HBA 9, HBD 1, PSA 108.46, QED 0.52
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCN4CCOCC4)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: QVWTVFDEUBYVLE-DHIUTWEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 455.64, ALogP 5.33, HBA 5, HBD 1, PSA 59, QED 0.56
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F
InChIKey: OKJXOZINZBWONV-OREMWAAOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1205.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: DGDOWNFPWFXXAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.05, ALogP 6.51, HBA 8, HBD 3, PSA 121.79, QED 0.21
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccc(F)cc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: KGYXWCPWOVIPDO-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.61, ALogP 4.64, HBA 5, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): CC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
InChIKey: AIWCEXVSFHVQKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated measured after 25 mins by spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.95, ALogP 5.88, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: HGTWFXKVZMIFQK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 511.53, ALogP 3.75, HBA 8, HBD 1, PSA 89.05, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)c1nc2cccc(-c3ccccc3)c2[nH]1
InChIKey: TWWVKWRWOIOXBR-VWQOAKDWSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 856.13, ALogP 4.62, HBA 8, HBD 7, PSA 220.51, QED 0.08
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)nc2)CC1
InChIKey: FIPGYNYVHUHIKE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 358.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 605.5, ALogP 5.24, HBA 7, HBD 0, PSA 101.66, QED 0.28
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCOCCNC(=O)CN2CCN(C(=O)N3C(c4ccc(C(C)(C)C)cc4OCC)=NC(c4ccc(Cl)cc4)C3c3ccc(Cl)cc3)CC2=O)C(=O)C1
InChIKey: BYXQFJDQDXLTHH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition constant by competitive binding based fluorescence polarization analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1459.41
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CC1
InChIKey: UZJDRMCNXLXFAH-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 498.58, ALogP 1.19, HBA 6, HBD 4, PSA 142.7, QED 0.3
Compound (SMILES): O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: IWVKHQXTSJJJBY-SCRDCRAPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 454.71, ALogP 1.97, HBA 8, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCc3cc4cc(c3)CSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC4)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)N2
InChIKey: GRHCYZBYNORHKC-GCVMRCQQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to fibrinogen in human SK-OV-3 cells expressing alphavbeta5 integrin receptor
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 2183.58
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccccc3)cc2)S1
InChIKey: VLCQEDLNVOGCBZ-BUVRLJJBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.55, ALogP 4.77, HBA 6, HBD 1, PSA 88.07, QED 0.51
Compound (SMILES): Cc1nc2c(cc1-c1ncccn1)CC[C@@]1(CCN(C(=O)[C@H](C)c3ccc(OC(F)F)nc3)C1)N2
InChIKey: WPKUZQXLQKEKKU-BZQUYTCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 480.52, ALogP 3.98, HBA 7, HBD 1, PSA 93.13, QED 0.59
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIKey: JUSHLUFHADCANU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.44, ALogP 1.06, HBA 7, HBD 2, PSA 121.52, QED 0.82
Compound (SMILES): COc1ncc2cc3cnccc3c(N)c2n1
InChIKey: XLEOPNFNESMAOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 226.24, ALogP 1.77, HBA 5, HBD 1, PSA 73.92, QED 0.51