lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3ccccc3C(F)(F)F)no2)cc1O
InChIKey: QKPXXQOIUVKOQW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 5717 nM (pChEMBL 5.239999771118164)
Descriptors: MW 407.3, ALogP 2.94, HBA 6, HBD 3, PSA 125.55, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4[nH]ccc34)n2)cc1
InChIKey: WXGCFZZMCWLJBI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 50.94 nM (pChEMBL 7.289999961853027)
Descriptors: MW 427.39, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Nc1cc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: HHWNBIJEOKEOEL-SFHVURJKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 478.86, ALogP 3.73, HBA 5, HBD 4, PSA 117.34, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(C#N)cc2)n1
InChIKey: LZOJNOAZDWSKJQ-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.57, ALogP 4.71, HBA 8, HBD 1, PSA 145.83, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCN(CC(=O)c4cnc5ccccn45)CC3)cc2)cc1
InChIKey: OTYDAHCCPMNWFS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.59, ALogP 3.2, HBA 7, HBD 0, PSA 84.22, QED 0.37
Compound (SMILES): C/C(=N\NC(N)=[Se])c1ccc(Br)cc1
InChIKey: QFXTZCBNSQTXIR-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate measured after 10 mins
Measurement: IC50 = 14.31 nM (pChEMBL 7.840000152587891)
Descriptors: MW 319.06
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(COCC(=O)N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: IGZCOKLFDGAGAO-UHFFFAOYSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 998.1, ALogP 4.55, HBA 14, HBD 2, PSA 198.05, QED 0.15
Compound (SMILES): COc1ccc(-c2nc3c4cc(-c5ccc(OC)cc5)oc4ncn3n2)cc1
InChIKey: FQODEJJOYUFRNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 372.38, ALogP 4.22, HBA 7, HBD 0, PSA 74.68, QED 0.47
Compound (SMILES): Cn1cc(CCP(=O)(O)C(N)CCC(=O)O)c2ccccc21
InChIKey: YIPNWAOMPTYEES-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.32, ALogP 2.14, HBA 4, HBD 3, PSA 105.55, QED 0.68
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc4c(c3)OCO4)cc2C(N)=O)c1
InChIKey: FRGGREKHNYKRRS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 380.38, ALogP 3.84, HBA 6, HBD 3, PSA 98.5, QED 0.62
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccc(F)cc3)nn2)(Cc2c[nH]c3ccccc23)C(=O)O1
InChIKey: LVFWFVHSWRFKDC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 448.45, ALogP 3.5, HBA 7, HBD 1, PSA 99.1, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3c(c2)C2CC3CCN2C2CCCC2)cc1
InChIKey: GXWCXSDDKPPYAJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to TMEM97 (unknown origin) assessed as inhibition constant
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.45, ALogP 6.55, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): N#Cc1ccc(Cn2c3ccccc3c3cc(C(=O)NCCCc4ccccn4)ncc32)cc1
InChIKey: NDZZKKFOSFPMNU-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 445.53, ALogP 4.87, HBA 5, HBD 1, PSA 83.6, QED 0.36
Compound (SMILES): COC(=O)[C@H](CC(=O)N[C@H]1C[C@@H](CCc2ccc3c(n2)NCCC3)C1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: AZJXETCESLACSZ-ZTCOLXNVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.7, ALogP 3.1, HBA 7, HBD 3, PSA 126.49, QED 0.39
Compound (SMILES): Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(C[C@H]4CC[C@H](n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIKey: GFOZJMJTJXZPGN-KDRPOVOJSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 869.98, ALogP 4.57, HBA 15, HBD 2, PSA 175.15, QED 0.13
Compound (SMILES): O=C(Nc1cc2[nH]c(CN3CCC3C3CC3)cc2cn1)c1ccc2nncn2c1
InChIKey: WLGZEOGMYIWZFE-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) preincubated with compound for 1 hr followed by alpha-bead addition and measured after 30 mins under dark condition by Alphascreen assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 387.45, ALogP 2.84, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(NC(=O)NCC4CCCCC4)cc3CN1CC2
InChIKey: ZEKXTOWTJMWVQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.6, ALogP 5.06, HBA 4, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(/C(N)=N/O)c2)c1
InChIKey: OVXBPVZBMAXGRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 284.32, ALogP 2.73, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: GRTCQMVYECCIJY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.36, ALogP 7.72, HBA 4, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): CC1(C)CNC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C(F)(F)F)C4(C)C)C(=O)N2
InChIKey: YHPKGGZPTKUXAG-PNSMXUMWSA-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-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 540.54, ALogP -0.42, HBA 6, HBD 4, PSA 160.5, QED 0.35
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC4(COC4)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: QLSAEKNNARDUPK-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 681.68, ALogP 2.32, HBA 12, HBD 2, PSA 150.43, QED 0.3
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PBAXCEHIZFCZOJ-RDGATRHJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.59, ALogP 4.7, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: PGCGEAZGGDNOHG-DQEYMECFSA-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 595.72, ALogP 3.32, HBA 6, HBD 6, PSA 175.64, QED 0.1
Compound (SMILES): COc1cc(CNC(=O)C2CN(C(C)c3cccc4ccccc34)C2)ccn1
InChIKey: MZDQZCVLFWOBDM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 wild type PLpro (1563 to 1878 residues) extracted from Escherichia coli Rosetta 2 (DE3) cells by Fluorescence polarization assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 375.47, ALogP 3.55, HBA 4, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cccnc5)ccc43)cc2)on1
InChIKey: UZFCPSPNHGBVLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 451.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.84, QED 0.38
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OCCc2ccccc2-3)[C@@H](C)C1
InChIKey: KOBOGIMZBTZHOI-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 546, ALogP 4.4, HBA 7, HBD 0, PSA 80.56, QED 0.35
Compound (SMILES): Cc1ccc(NC[C@H]2CCCN2C)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: GQRWPYMBXSFTPS-DENIHFKCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.55, ALogP 5.15, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)CC1
InChIKey: IHLDEJCPPIPVIR-TYGLNKKVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 173.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 814.12, ALogP 5.1, HBA 9, HBD 6, PSA 177.89, QED 0.18
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Br)cc21)NC1(C(=O)O)CCSCC1
InChIKey: IXGJUJXBPJDFIG-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.29, ALogP 1.64, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Oc3cccc([C@H](C)N(C)C)c3)c2c1
InChIKey: KRVVTJMBYXHIDX-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 21.44 nM (pChEMBL 7.670000076293945)
Descriptors: MW 381.48, ALogP 4.13, HBA 4, HBD 2, PSA 66.59, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(CCCCCCN)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: VJSINSHDISVOQP-OWHBQTKESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 729.88, ALogP 0.53, HBA 8, HBD 9, PSA 244.86, QED 0.06
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: WTJVOGKIHHZABS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.81, ALogP 7.83, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): Cc1scc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)c1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C
InChIKey: ZURQYSFBBRRTMJ-XQMNMJJSSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1491.74
Compound (SMILES): COCn1cc(-n2nc(C(=O)Nc3ccc(C(=O)O)cc3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: PFTPHPGPENKWJE-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 = 228.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 500.52, ALogP 2.82, HBA 8, HBD 2, PSA 131.58, QED 0.38
Compound (SMILES): Cn1nccc1-c1cnc(C(=O)NCC(=O)O)c(O)c1
InChIKey: SQLKFNBEKFYDQO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 3656 nM (pChEMBL 5.440000057220459)
Descriptors: MW 276.25, ALogP 0, HBA 6, HBD 3, PSA 117.34, QED 0.72
Compound (SMILES): Cc1cccc(N2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)c1.O=C(O)C(F)(F)F
InChIKey: LCPFTPUUNAZWBR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 365.51, ALogP 2.97, HBA 6, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NMKJBIZMSDZPDN-KWDXPJCYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 393.81, ALogP 1.87, HBA 8, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): N#Cc1nccc(C(=O)NCc2nn(C(=O)Cc3ccccc3)c3ccccc23)n1
InChIKey: MAJYATZCQMVMTI-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.41, ALogP 2.51, HBA 7, HBD 1, PSA 113.56, QED 0.55
Compound (SMILES): C[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: LTUVYRTYUKXGCY-FXQIFTODSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 275.11
Compound (SMILES): CN1Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)ccc2C12CCC(O)CC2
InChIKey: WRMBBNKRZHEHOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 498.56, ALogP 4.1, HBA 7, HBD 3, PSA 94.79, QED 0.39
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2c(F)cccc2F)c1
InChIKey: AMVRGPLDYCIUEK-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 483.28, ALogP 4.17, HBA 6, HBD 1, PSA 93.95, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1C[C@H](n2nc(-c3noc(C4CC4)c3-c3ccccn3)c3c(N)ncnc32)C1
InChIKey: YWSFXWDQFJRNQX-HDJSIYSDSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 444.5, ALogP 3.09, HBA 9, HBD 2, PSA 137.64, QED 0.46
Compound (SMILES): O=c1c(-c2ccc3nccn3c2)nc2ccc(C3CC3)cc2n1-c1ccc(OC(F)F)cc1
InChIKey: ZXSYZIQTJJZOSS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 444.44, ALogP 5.18, HBA 6, HBD 0, PSA 61.42, QED 0.37
Compound (SMILES): COc1cc2nccc(Nc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: GXEKBTNFLVEQCB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.56, ALogP 5.19, HBA 6, HBD 3, PSA 84.51, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6cccc(C(F)(F)F)c6)cc5)[nH]c4c3)cc2)CC1
InChIKey: OPRCISCPXFBGHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 26.59 nM (pChEMBL 7.579999923706055)
Descriptors: MW 555.6, ALogP 6.92, HBA 4, HBD 2, PSA 64.26, QED 0.25
Compound (SMILES): Fc1ccccc1-c1ccccc1NCCCn1ccnc1
InChIKey: VNBQVSCYFAAPIE-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 = 19810 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.36, ALogP 4.19, HBA 3, HBD 1, PSA 29.85, QED 0.69
Compound (SMILES): O=C(CN1C(=O)CSc2ccccc21)NC1(C(=O)O)CCCCC1
InChIKey: FCKIUCLVCBWWRY-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.42, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.87
Compound (SMILES): Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCCOCCOCCn3cc(NC(=O)c4cnn5ccc(N6C[C@H](N)CC(F)(F)C6)nc45)c(C(F)F)n3)c21
InChIKey: RGKRNSKHJAIUAE-MIJJZIGMSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 857.87, ALogP 2.99, HBA 16, HBD 3, PSA 207.16, QED 0.06
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: LMKBWCVHXDUZHN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 514.62, ALogP 4.03, HBA 6, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2cc(-n3c(Cl)nc4cnc(Cl)cc4c3=O)ccc2Cl)cn1
InChIKey: TYBGKUZXYNFZGE-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 485.74, ALogP 3.28, HBA 8, HBD 1, PSA 111.77, QED 0.35
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CN3CCN(c4cc(C)nc5ccc(Br)cc45)CC3)cc2)C1=O
InChIKey: WXICLEFDTUATBR-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 535.49, ALogP 5.31, HBA 5, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): C[C@@H](Nc1nc(NCC(C)(C)O)nc(C2=CC(O)CCC2)n1)C(F)(F)F
InChIKey: VJMMCLUSIZPQAU-BFHBGLAWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.39, ALogP 2.35, HBA 7, HBD 4, PSA 103.19, QED 0.61
Compound (SMILES): Cn1ncc2c(Nc3cn(Cc4ccccc4)cn3)nc(SCCN3CCOCC3)nc21
InChIKey: LSELDPVUXBGCNB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.57, ALogP 2.78, HBA 10, HBD 1, PSA 85.92, QED 0.32
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1OC(C)(C)[C@@H](O)[C@H]1O
InChIKey: SMMFIWLFLXFDRF-MATHAZKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 313.75, ALogP 0.55, HBA 8, HBD 3, PSA 105.32, QED 0.7
Compound (SMILES): Nc1c(C(=O)Nc2cccc3ccccc23)cccc1-c1ccc(CN2CCOCC2)cc1
InChIKey: URYNMUFZZWTVFR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 272.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.54, ALogP 5.17, HBA 4, HBD 2, PSA 67.59, QED 0.42
Compound (SMILES): COc1cn([C@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-HHHXNRCGSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): O=C(Nc1cc2ccccc2cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: MGGKGBDIGOEFAF-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.43, ALogP 6.2, HBA 3, HBD 2, PSA 79.54, QED 0.37
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(C)c2[nH]c1=O
InChIKey: FPMCPGNKMIUZGV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.51, ALogP 2.01, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(-c3ccc4[nH]c(C)nc4c3)c3c(N)ncnc32)cc1
InChIKey: AXHNNDDTEPGABA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.47, ALogP 3.43, HBA 7, HBD 3, PSA 127.4, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)c4ccc(Cl)cc4C3=O)o2)c(Cl)c1
InChIKey: PAODHUVGOCKVMN-CXUHLZMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 14360 nM (pChEMBL 4.840000152587891)
Descriptors: MW 413.21, ALogP 5.41, HBA 4, HBD 1, PSA 84.58, QED 0.46
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc1O2
InChIKey: KEKZCVJGMVPLDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 530.6, ALogP 4.23, HBA 8, HBD 2, PSA 109.34, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(Sc3cnc(N4CCC(C)(N)CC4)cn3)c2Cl)c1
InChIKey: PSHFNHWWPFOWAF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.04, ALogP 5.25, HBA 7, HBD 3, PSA 105.4, QED 0.43
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccccc3-c3noc(=O)[nH]3)o2)c1
InChIKey: SMDDCQGVDVMELL-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.45, ALogP 5.22, HBA 6, HBD 2, PSA 110.36, QED 0.36
Compound (SMILES): Nc1ccc(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc1Cl
InChIKey: ZOJSQDLJJPDEOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.95, ALogP 5.18, HBA 3, HBD 1, PSA 46.33, QED 0.56
Compound (SMILES): Cc1c(O)cccc1-c1c(N)c(C(N)=O)nc2cccnc12
InChIKey: UCJQUGUGPJPLDZ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 294.31, ALogP 1.99, HBA 5, HBD 3, PSA 115.12, QED 0.67
Compound (SMILES): O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: NHRBUHLQCTXGTK-JTSKRJEESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.44, ALogP 1.47, HBA 4, HBD 3, PSA 100.19, QED 0.72
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(cc2F)c(=O)c(-c2ccccc2C)cn3C(C)C)c1=O
InChIKey: KFGUDADAEJZXDC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH by DCIP dye based assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 436.49, ALogP 3.56, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])c1cc(Nc2ncc(Br)c(Nc3ccccc3S(=O)(=O)C3CC3)n2)ccc1N1CCN(C([2H])([2H])[2H])CC1
InChIKey: ZXGNTMOJUSYISI-WFGJKAKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 557.52, ALogP 4.72, HBA 8, HBD 2, PSA 90.46, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccc(C)c(C)c3)cc1)CC2
InChIKey: PYRVHZHOFGEVHH-BSRQYYOTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 168.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 548.69, ALogP 7.59, HBA 6, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(SCc2ccccc2)cc1Cl
InChIKey: MSOFNHNEFWQIAM-WYMPLXKRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 3581 nM (pChEMBL 5.449999809265137)
Descriptors: MW 504.98, ALogP 3.95, HBA 7, HBD 2, PSA 144.76, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3F)cc2)c2c(N)noc2n1
InChIKey: OJSQAIDHNVJKEK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.38, ALogP 4.47, HBA 7, HBD 3, PSA 149.21, QED 0.32
Compound (SMILES): O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCCc2cc(F)c(F)cc21
InChIKey: ZKJYTCDXVCZRDW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) by TR-FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.26, ALogP 6.05, HBA 3, HBD 0, PSA 42.43, QED 0.5
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cnc2ccccn12
InChIKey: QTFLFDQIQVKNSX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 463.36, ALogP 2.29, HBA 6, HBD 0, PSA 74.99, QED 0.54
Compound (SMILES): CCS(=O)(=O)N(C)c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
InChIKey: XGIXWMRPQZVUJX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 520.54, ALogP 4.13, HBA 7, HBD 3, PSA 116.32, QED 0.41
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(-c3cccc(C(=O)O)c3)cc2)cc1
InChIKey: BQPMDLPTWNBNKW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 588.49, ALogP 9.29, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): Cc1ccc(NC[C@H]2CCCCN2C)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ANSNMWVYTKRPNM-NFBKMPQASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.58, ALogP 5.54, HBA 3, HBD 2, PSA 44.37, QED 0.56
Compound (SMILES): O=C(NC1(C(=O)N[C@@H]2CC(=O)c3ccccc3N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1)c1ccc(F)cc1
InChIKey: RPLJQDZJOINKCD-JOCHJYFZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 621.51, ALogP 5.43, HBA 4, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: YCMZDSUIIHFDEF-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 510.94, ALogP 2.95, HBA 7, HBD 3, PSA 178.57, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12
InChIKey: SZPKEKUATNNYMA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 393.83, ALogP 3.28, HBA 5, HBD 1, PSA 62.53, QED 0.7
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(-c5ncc(C)s5)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: MGUIAINRUUANHK-LSDHHAIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 442.52, ALogP 3.3, HBA 10, HBD 1, PSA 85.4, QED 0.51
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1
InChIKey: ZDUDLWRHLFUDJH-NRFANRHFSA-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 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.54, ALogP 4.76, HBA 5, HBD 1, PSA 70.87, QED 0.5
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)n(-c2ccccc2)n1
InChIKey: IWQNBBUBTXWHCY-LJQANCHMSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 482.59, ALogP 5.04, HBA 8, HBD 2, PSA 91.21, QED 0.4
Compound (SMILES): Cc1ccc(NCCN2CCCCC2)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: BYZXACLLKFCERG-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.78, ALogP 7.84, HBA 5, HBD 2, PSA 44.37, QED 0.23
Compound (SMILES): NCC(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: QMKLVBUFIAVOFR-XPUUQOCRSA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 261.09
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)o2)c(C(=O)O)c1
InChIKey: IJSYBKUFRJOJIY-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.43, ALogP 5.57, HBA 4, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): Cc1nc2cc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)ccc2o1
InChIKey: GIRXHUFVHUQGRO-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.44, ALogP 5.62, HBA 7, HBD 1, PSA 96.86, QED 0.44
Compound (SMILES): CCCCCn1nc(-c2cccs2)cc1C(=O)NC(C)(C)CO
InChIKey: AANAMPFXBMNIFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.47, ALogP 3.3, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): COc1cc(F)ccc1Oc1ccc(/C=C(\F)c2nncc(N3CCC(F)(F)C3)n2)c(N2CCC[C@@H](CN)C2)c1Cl
InChIKey: OICWJSDKUVDDMT-BCUAHEQISA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of His-tagged recombinant human DGKalpha using DLG as substrate preincubated with substrate and ATP for 1 mins followed by compound addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 <= 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 593.03, ALogP 5.95, HBA 8, HBD 1, PSA 89.63, QED 0.32
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: PUWIOAJVRUCQTR-UHFFFAOYSA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1039.2
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3ccccc3)c(-c3ccoc3)nn2)c(=O)[nH]1
InChIKey: NOUYLDRTUVJVRU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 375.39, ALogP 2.43, HBA 6, HBD 3, PSA 116.67, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(C)C)C(N)=O
InChIKey: BYDYDZDTCPTFDS-OALVSDBESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1169.4
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3CN3C(=O)c4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: HVAPPUHMKITFPM-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 602.68, ALogP 5.87, HBA 7, HBD 3, PSA 137.15, QED 0.15
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc4cn[nH]c4c3)n2)cc1
InChIKey: VRKPSTQSBHSTNI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.37, ALogP 4.27, HBA 6, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): Cc1cc(C)cc(/N=N/c2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)c2)c1
InChIKey: KVQKTZGQHQTKIJ-CYCBRFQFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins with compound prepared under dark condition followed by substrate addition and measured after 12 hrs by fluorescence plate reader analysis
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 687.91, ALogP 6.68, HBA 7, HBD 3, PSA 146.16, QED 0.14
Compound (SMILES): Cc1nc(NC(=O)Nc2cccc(Cl)c2)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: RVMURJBLDZVZOA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 34.61 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.28, ALogP 6.01, HBA 4, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): N#Cc1ccc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccccn4)ncc32)cc1
InChIKey: BDHRUEDKFUTDIH-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 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 451.92, ALogP 5.09, HBA 5, HBD 1, PSA 83.6, QED 0.4
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4cc(C(C)(C)C)n[nH]4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: PRBCAQISYXAZQC-OAHLLOKOSA-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 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 448.58, ALogP 4.56, HBA 7, HBD 3, PSA 102.07, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: UHMKKCSSHYBCKH-YQRZJJBDSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 970.68, ALogP 9.28, HBA 12, HBD 2, PSA 151.37, QED 0.14
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(C)cc(OCc3ccc(B(O)O)cc3)cc2C)[C@H]1NC(C)=O
InChIKey: NVSSAMBIQDYZKY-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 552.48