lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(NCCCCCCCCNc2ccnc3cc(C(F)(F)F)ccc23)c1
InChIKey: XHGSCYSHSBGYQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.49, ALogP 7.26, HBA 3, HBD 2, PSA 36.95, QED 0.25
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OCc2ccc(B(O)O)cc2)[C@H]1NC(C)=O
InChIKey: PRDNCAPCUWAVRP-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 = 26670 nM (pChEMBL 4.570000171661377)
Descriptors: MW 524.42
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)OCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: PZBUYNYCCYTZFH-XNWKSVSASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 593.85, ALogP 8.95, HBA 5, HBD 3, PSA 95.86, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: QRWNFHMLQDPESI-YOTICTQWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1258.51
Compound (SMILES): CCCN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: KZUTVHJHLKMLNP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 534.56, ALogP 4.52, HBA 7, HBD 3, PSA 116.32, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1[C@H](F)[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MLSUISRILRCKRC-OMJAJXBQSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to HIF-2alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2165.3
Compound (SMILES): O=C(Nc1ccccc1-c1noc(=O)[nH]1)c1ccc(-c2ccccc2Cl)o1
InChIKey: RFAJXFOXGGDNEY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.78, ALogP 4.2, HBA 5, HBD 2, PSA 101.13, QED 0.55
Compound (SMILES): N#Cc1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4ccccc4F)c3)c(=O)c2c1
InChIKey: ISZVIGYMLBVWNE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 489.32, ALogP 4.5, HBA 6, HBD 1, PSA 104.85, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](S)[C@@H](N)CCS(=O)(=O)O)C(=O)N1CC[C@@H](C(=O)O)[C@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-XALSLBCYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (unknown origin) using Ala-betaNA as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by spectrofluorometric analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): C=C1C2=C(C(=O)N1OC)[C@@H](O)[C@](C)(O)[C@@H](CCCCC)O2
InChIKey: PQXBZFLVJGBOAD-WDBKCZKBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation at Tyr705 in human HeLa cells by Western blot analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 297.35, ALogP 1.25, HBA 5, HBD 2, PSA 79.23, QED 0.75
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: LXLZNJXYWBLFGJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 7.4 by micro-beta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 3.66, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncc(C)c4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: OSXYPBNSZOZPHP-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 703.73, ALogP 4.37, HBA 10, HBD 2, PSA 142.75, QED 0.25
Compound (SMILES): O=c1[nH]c2cccc(CCN(CCc3ccccn3)CC3CCC3)c2[nH]1
InChIKey: WFXYFWRBJJCACW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.47, ALogP 3.14, HBA 3, HBD 2, PSA 64.78, QED 0.66
Compound (SMILES): Cc1ccc(CC(F)F)cc1-c1ccccc1NCCCn1ccnc1
InChIKey: LBOLXVSSZAWIFQ-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 355.43, ALogP 5.17, HBA 3, HBD 1, PSA 29.85, QED 0.57
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cccc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: HXQQMOUMQFHFEV-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 688.71, ALogP 4.67, HBA 9, HBD 2, PSA 129.86, QED 0.25
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CCCc4ccc([131I])cc4)CC3)cc12
InChIKey: NKAOFHJGQINVMW-LGENERRMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Binding affinity to FAPalpha in human U-87 MG cells assessed as dissociation constant
Measurement: Kd = 25.35 nM (pChEMBL 7.599999904632568)
Descriptors: MW 758.61, ALogP 4.26, HBA 7, HBD 1, PSA 118.87, QED 0.22
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: JKOBFEOMFHMKNM-PMACEKPBSA-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 579.72, ALogP 1.25, HBA 7, HBD 8, PSA 221.75, QED 0.05
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc(C(C)C)cs1
InChIKey: MXUJAXIGTGRZLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.52, ALogP 3.5, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): O=C1NCCOCCN2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3cc1ccc23
InChIKey: CCSHRIQAPCFIBG-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) in presence of ATP by kinase activity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.46, ALogP 2.89, HBA 6, HBD 3, PSA 95.17, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)ncc1CO
InChIKey: PUBGJMSZYPQCNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 564.65, ALogP 5.9, HBA 9, HBD 2, PSA 137.44, QED 0.19
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3ccccc3Cl)n2c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: FKKKDPRKVUQOTE-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.85, ALogP 5.28, HBA 3, HBD 1, PSA 46.4, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)[C@H]2CCCN2C(=O)Nc2ccc(C(C)C)c(F)c2)ccc1-c1ccc(C(=O)O)cc1
InChIKey: VHBYYCNKLUJSSD-AREMUKBSSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at Gs-coupled human GIPR expressed in CHO-K1 cells assessed as intracellular cAMP level preincubated for 2 hrs followed by human glucose-dependent insulinotropic polypeptide addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 503.57, ALogP 6.26, HBA 3, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2/C=C2/CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: ZXKAHSXJACPYGM-UNOMPAQXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate preincubated with compound for 10 mins followed by substrate addition measured for 30 mins by fluorometric kinetic assay
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 447.87, ALogP 4.96, HBA 4, HBD 1, PSA 83.91, QED 0.43
Compound (SMILES): CCCOc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: VJNVQVLKOYEOLX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 435.5, ALogP 5.01, HBA 5, HBD 1, PSA 85.61, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(C#Cc3c(F)cc4[nH]c(C)nc4c3F)c(C(N)=O)c2NCC)c1
InChIKey: LRCBXDXBROIXEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.51, ALogP 3.45, HBA 6, HBD 4, PSA 130.72, QED 0.23
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1ccccc1
InChIKey: CWIINDVPTLXTNB-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 271.25, ALogP 1.65, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): CC(=O)SCC(=O)c1cccc(CCN)c1
InChIKey: SJYBZXUACDAEFX-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of humanized HDAC10 (A24E to D94A residues) (unknown origin) extracted from Danio rerio incubated for 18 hrs by absorbance based analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 237.32, ALogP 1.65, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1ccc(C(C)C)cc1OC(=O)N(C)Cc1ccc(Br)cc1
InChIKey: ADWKSMGCPGDGIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 376.29, ALogP 5.51, HBA 2, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCOc1ncc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2n1
InChIKey: CYQVFKFIMFEKEO-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 385.88, ALogP 5.28, HBA 6, HBD 0, PSA 57.13, QED 0.48
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1.O=C(O)C(=O)O
InChIKey: RDTXPMPRABUDKY-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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 285.34, ALogP 3.14, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CNC(=O)[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: UACKRCXQZPISQU-RITPCOANSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 232.04
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4cnc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: SPYKLKNARRMITB-MQYXYMALSA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 553.47, ALogP 2.04, HBA 10, HBD 4, PSA 138.24, QED 0.29
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@@H](COC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)O5)cc(C)cc2n1
InChIKey: OGENJLWGDGWXPF-FQEVSTJZSA-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 629.67, ALogP 5.39, HBA 10, HBD 1, PSA 125, QED 0.26
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: AKMHWFIBMPOAKH-ILXHYJSTSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Binding affinity to HCV NS3 protease assessed as inhibition constant
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 686.85, ALogP 2.3, HBA 8, HBD 6, PSA 214.89, QED 0.13
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IGEVGGNBUIMOHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 620.71, ALogP 7.56, HBA 6, HBD 4, PSA 123.24, QED 0.13
Compound (SMILES): Clc1ccc(Sc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1Cl
InChIKey: OZLVMCXPVIUXRY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 3352 nM (pChEMBL 5.46999979019165)
Descriptors: MW 483.43, ALogP 6.16, HBA 5, HBD 2, PSA 75.18, QED 0.28
Compound (SMILES): O=c1c2cc(F)c(F)cc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: FWPRRNZQMNVOKM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.29, ALogP 4.91, HBA 5, HBD 1, PSA 81.06, QED 0.4
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC5CCNCC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: JGNFNCDLYMUAKT-WMPKNSHKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 550.67, ALogP 3.51, HBA 10, HBD 1, PSA 103.84, QED 0.35
Compound (SMILES): COc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(=O)NO)cc2)C2=NCCN23)c1
InChIKey: JUBUZOQFGZUTRR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 104.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.52, ALogP 1.99, HBA 7, HBD 2, PSA 97.71, QED 0.5
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)CCN(C(=O)CS(C)(=O)=O)C3)n1
InChIKey: WQEWVWRVGRRVQX-SNAWJCMRSA-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 incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.61, ALogP 4.1, HBA 8, HBD 1, PSA 125.28, QED 0.46
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(NCc4ccccc4)cccc23)cc1
InChIKey: IVWNWNGXLAVJHY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 6.51, HBA 4, HBD 1, PSA 57.82, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: KRGYOKDESCSWCU-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.52, ALogP 4.78, HBA 7, HBD 2, PSA 124.5, QED 0.32
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: ACZOBPCXVOHUHW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Binding affinity to human P2X7 receptor expressed in HEK293 cell membrane incubated for 60 mins in presence of [125I]-4-(1-(1-(4-iodobenzoyl)piperidin-4-yl)-1H-imidazol-5-yl)phenyl isoquinoline-5-sulfonate by competitive binding assay
Measurement: IC50 = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 617.53, ALogP 6.11, HBA 7, HBD 0, PSA 94.39, QED 0.21
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)CCO
InChIKey: MUNJVAKXYXLFDH-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 405.43, ALogP 2.19, HBA 6, HBD 3, PSA 138.64, QED 0.5
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: BEVITLBWLFCEBF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 676.77, ALogP 5.98, HBA 10, HBD 2, PSA 145.4, QED 0.11
Compound (SMILES): O=C(NCc1ncccn1)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: KHIWVDVGKNSXKZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by fluorescence polarization based IMAP assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 415.4, ALogP 3.19, HBA 6, HBD 2, PSA 102.02, QED 0.56
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccc(-c2ccccc2)cc1
InChIKey: HRXRHHQSLLMHJL-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 442.52, ALogP 5.42, HBA 5, HBD 1, PSA 82.48, QED 0.57
Compound (SMILES): COc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)c(F)c1
InChIKey: ILTWUEFOKOVWNH-SFHVURJKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 147.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 473.53, ALogP 4.6, HBA 6, HBD 1, PSA 80.1, QED 0.46
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc3ncsc3c2)c1
InChIKey: YKBDCNUJKRORMF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 538.83, ALogP 5.15, HBA 8, HBD 1, PSA 106.84, QED 0.25
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C2=O)C(=O)N1
InChIKey: UCPCJPWMCSITTJ-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.37, ALogP 2.72, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cnn(C)c3)cc(C)n2)n1
InChIKey: MMRHXGUPXMWJES-UHFFFAOYSA-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 for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 323.36, ALogP 2.87, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccnc(F)c3)cc2c1
InChIKey: TWUMGTHIUVIXAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to recombinant MAO-B (unknown origin)
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 255.25, ALogP 3.3, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1
InChIKey: IGGZVBIAYUACJE-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 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 431.5, ALogP 3.44, HBA 7, HBD 3, PSA 100.78, QED 0.35
Compound (SMILES): CCOc1ccc2c(c1)c1[nH]c(=O)c3ccccc3c1n2CCCCC(=O)NO
InChIKey: PDYHIKSHFSUUOS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.44, ALogP 3.71, HBA 5, HBD 3, PSA 96.35, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: ZEPMGHGIRICVDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human recombinant VEGFR-2 (805 to 1356 residues) extracted from Sf9 cells by kinase assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.51, ALogP 6.01, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): C#Cc1ccc(CC(=O)Nc2cc(C(=O)O)cc(-c3nc4ccccc4o3)c2)cc1
InChIKey: NAULLPMXCWQLEM-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 396.4, ALogP 4.36, HBA 4, HBD 2, PSA 92.43, QED 0.49
Compound (SMILES): COc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCN(C)CC5)c4)cc23)c(F)cc1C
InChIKey: NBJWDLIJEQLMNT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using DYTKtide as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.5, ALogP 4.82, HBA 5, HBD 1, PSA 58.97, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: HCDWIGTWQGEXGX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 513.54, ALogP 3.02, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2cc3c(Nc4ccc(Br)cc4F)ncnc3cc2NC(=O)C1
InChIKey: OIXWQPPHQGRWAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 mutant (unknown origin)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 604.39, ALogP 1.94, HBA 9, HBD 5, PSA 177.09, QED 0.28
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)cc1
InChIKey: CFQYLDDSFHHDPG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 468.52, ALogP 3.19, HBA 8, HBD 2, PSA 117.18, QED 0.32
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2cc(F)c(F)cc2F)c1
InChIKey: NLFWHHRSMNSZLS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 501.27, ALogP 4.31, HBA 6, HBD 1, PSA 93.95, QED 0.33
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3cc(Br)ccc3n(Cc3ccc(Cl)cc3)c2cn1
InChIKey: RCHYAMTWTMNIER-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.8, ALogP 5.98, HBA 4, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C
InChIKey: FRILUBCHGSFSSH-USUWMTIISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 581.74, ALogP 2.52, HBA 7, HBD 3, PSA 137.57, QED 0.41
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(N5CC6(COC6)C5)nc34)sc2c1
InChIKey: WHSSSJIFKZTTSM-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.94, ALogP 4.71, HBA 7, HBD 0, PSA 60.37, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1
InChIKey: ZQCKJJDEWCZAFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 543.58, ALogP 1.58, HBA 8, HBD 3, PSA 155.04, QED 0.41
Compound (SMILES): CN(C)CC#Cc1ccc2cnn(-c3ccnc(N)n3)c2c1
InChIKey: MZGXYFGUALWPOA-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 292.35, ALogP 1.31, HBA 6, HBD 1, PSA 72.86, QED 0.72
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)NO)CC4)cc3)n2)cc1
InChIKey: UYJISRKSPGGATG-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.58, ALogP 1.89, HBA 9, HBD 4, PSA 139.79, QED 0.27
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccc([N+](=O)[O-])cc3)c2C)n1
InChIKey: PPXWWPYKFIQCDW-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.45, ALogP 3.19, HBA 8, HBD 3, PSA 122.44, QED 0.28
Compound (SMILES): Cc1ccc(C(C)C)cc1OC(=O)N(C)C
InChIKey: MVFOKBVMVKYLLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 221.3, ALogP 3.18, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC[C@@H]1CCCN1Cc1cc2c(Cl)cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)c2[nH]1
InChIKey: CGROEJHYEJVTQQ-PXDATVDWSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.07, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CN1CC[C@@H](Nc2cccc(-c3cnc4ccccn34)n2)C1
InChIKey: PHEHGUVLTVIRPC-CYBMUJFWSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 7291 nM (pChEMBL 5.139999866485596)
Descriptors: MW 293.37, ALogP 2.51, HBA 5, HBD 1, PSA 45.46, QED 0.81
Compound (SMILES): CCCn1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(CC2CC2)CC3)cn1
InChIKey: PPFXIDAVSBXDAQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 1108.2 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.51, ALogP 2.84, HBA 7, HBD 2, PSA 122.35, QED 0.53
Compound (SMILES): O=C(O)C1(Sc2ccccc2N2CCOc3ccc(Br)cc32)CCC1
InChIKey: ONXPYYJFQYRQGK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells by assessed as 14C-uric acid uptake preincubated for 5 mins followed by 14C-uric acid addition and measured after 10 mins by liquid scintillation counting method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.33, ALogP 5.08, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CC5(CNC5)C4)cc32)CC1
InChIKey: NZVBNWDNRSDJFH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 565.77, ALogP 3.15, HBA 6, HBD 3, PSA 109.46, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc(C(=O)Nc3ccccc3)n2)cc1
InChIKey: LCPFHDMCQHUREF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 336.35, ALogP 2.3, HBA 5, HBD 3, PSA 96.25, QED 0.49
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cn[nH]c4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: CQPRSRFKJKZJDR-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 377.45, ALogP 3.19, HBA 6, HBD 2, PSA 90.04, QED 0.73
Compound (SMILES): COc1ccc(C2CN(C)C2)cc1Nc1nc(Nc2ccccc2S(=O)(=O)N(C)C)c2c(-c3cccnc3)c[nH]c2n1
InChIKey: LZJGEOKIEZOEJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 640.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 584.71, ALogP 4.8, HBA 9, HBD 3, PSA 128.37, QED 0.22
Compound (SMILES): Fc1ccccc1-c1ccc2c(Nc3ccc4scnc4c3)ncnc2c1
InChIKey: FILGKLFCBFVKNX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.43, ALogP 5.79, HBA 5, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B(O)O)cc3)cc2F)[C@H]1NC(C)=O
InChIKey: JDNHYEHSNHDZOA-OYUWMTPXSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 542.41
Compound (SMILES): O=C(NCc1c(CNC(=O)c2cnc3ncc(F)cn23)ccc(Oc2ccc(F)cc2)c1F)C1=CCC1
InChIKey: RMPCNPNADQCAOT-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 507.47, ALogP 4.21, HBA 6, HBD 2, PSA 97.62, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: RPLRRRPBZPQVSO-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 = 72.99 nM (pChEMBL 7.139999866485596)
Descriptors: MW 401.47, ALogP 5.55, HBA 5, HBD 3, PSA 106.07, QED 0.42
Compound (SMILES): Fc1ccc(CN2CCOc3ccc(-c4cnc5ccccn45)nc32)c(F)c1
InChIKey: JFKROABUUDJGMK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 378.38, ALogP 4.07, HBA 5, HBD 0, PSA 42.66, QED 0.54
Compound (SMILES): Oc1cc(CCCc2ccc(F)cc2)cc(O)c1O
InChIKey: HLLHXZSDRBIPHV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 262.28, ALogP 3.12, HBA 3, HBD 3, PSA 60.69, QED 0.74
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(C)cc(OCc3cccc(B(O)O)c3)cc2C)[C@H]1NC(C)=O
InChIKey: BIZLUZUZOYPKBS-ZGIBFIJWSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 552.48
Compound (SMILES): Cc1ccc(-n2nc(-c3c[nH]c4ccccc34)c(C(=O)Nc3ccc(Br)cc3)c2N)cc1
InChIKey: BYWJIFXEVBAIMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 12930 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.37, ALogP 5.93, HBA 4, HBD 3, PSA 88.73, QED 0.29
Compound (SMILES): COc1cn(Cc2cc(-c3cnc(N)nc3)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: MQUPUOKRSQHNGC-UHFFFAOYSA-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 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 487.91, ALogP 2.64, HBA 11, HBD 1, PSA 139.52, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(N)=O)NC1=O
InChIKey: ARAVUBXUAIRELA-BMZVDSBESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1674.82
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CCCC(C)C)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: OVSNEFFKGKQAHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.74, ALogP 4.69, HBA 8, HBD 3, PSA 135.72, QED 0.32
Compound (SMILES): O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIKey: CFVJZIDZGOFEJC-UHFFFAOYSA-O
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to N-terminal 6Hits-tagged/TEV-fused human wildtype TRAP1 extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Kd = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 629.76, ALogP 6.78, HBA 4, HBD 1, PSA 62.55, QED 0.1
Compound (SMILES): CCCCCCOc1ccc(C(=O)NNC(=S)NC(C)=O)cc1
InChIKey: BXLYKQHUZIZRSK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATP hydrolysis activity using pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 337.45, ALogP 2.3, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): CN(C)CCN(C)c1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIKey: ZIVVCFOEBPSRGQ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 447.37, ALogP 3.46, HBA 5, HBD 1, PSA 68.36, QED 0.65
Compound (SMILES): N#C[C@H]1C[C@@H](N2C3CCC2CN(c2ccnn4cc(-c5cnn(C(F)F)c5)cc24)C3)C1
InChIKey: FJZSOWKJVUOODB-XRJNJFFXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 kinase domain (unknown origin) using LPLDKDYYVVR peptide as substrate assessed as substrate phosphorylation incubated for 100 mins in presence of ATP by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 423.47, ALogP 3.55, HBA 7, HBD 0, PSA 65.39, QED 0.64
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cc(F)c(O)c(F)c1
InChIKey: AXXRIGKDLLZVIT-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 327.37, ALogP 5.02, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CNC(=O)c1sc2ccc(NC(=O)c3n[nH]c4ccccc34)cc2c1OC
InChIKey: GXLDONJTUZBPLD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2092.7 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.43, ALogP 3.4, HBA 5, HBD 3, PSA 96.11, QED 0.51
Compound (SMILES): CN(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C[C@H]1CC[C@H](n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1
InChIKey: CEVGSAQBAYMCOM-MONLTZSXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 760.85, ALogP 4.45, HBA 13, HBD 2, PSA 162.68, QED 0.12