lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(C)C)cc1OC(=O)N(C)Cc1cccc(Br)c1
InChIKey: HFTJTMKUMBNTBM-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 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.29, ALogP 5.51, HBA 2, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): COc1cc(N(Cc2ccc(C#N)cc2)C(=S)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
InChIKey: BRAJBOZNHCEDQJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 583.76, ALogP 5.42, HBA 8, HBD 2, PSA 114.25, QED 0.15
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(Cl)c(F)c4)c4ncnc(N)c34)ccc2o1
InChIKey: MFTXQJCEECGNIS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.81, ALogP 3.64, HBA 8, HBD 2, PSA 121.67, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c1cccc(F)c1)C(=O)N[C@H](C=O)CC1CCNC1=O
InChIKey: AGVPPNJLOUOQLP-DXFZIBRPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate measured for 1 hrs by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.53, ALogP 2.28, HBA 5, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): Cn1ncc2c(Nc3ncc(C(=O)Nc4cc(O)ccc4Br)s3)nc(SCCN3CCOCC3)nc21
InChIKey: MRUBWAPDTGHVGO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 591.52, ALogP 3.71, HBA 12, HBD 3, PSA 130.32, QED 0.21
Compound (SMILES): O=C(NCc1cccnc1)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1
InChIKey: OTZCNYWTEFRDMA-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 426.91, ALogP 5.22, HBA 4, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC(CCCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: JHLLUNQBKKMZRU-RUZDIDTESA-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): CC(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)c1cc(Cl)c(OCCN(C)C)c(Cl)c1
InChIKey: DNMCEEMLZWTJAE-FADLVCPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6-his taggedSARS-Cov-2 3-CL protease using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 205.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 649.62, ALogP 2.76, HBA 7, HBD 3, PSA 143.87, QED 0.32
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5ccncc5)cc5ncccc45)cn2)C3)cn1
InChIKey: OGHSERIZOQINPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 166.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 501.59, ALogP 4.62, HBA 8, HBD 0, PSA 80.16, QED 0.33
Compound (SMILES): COc1ccc2c(Oc3ccc(C4(C(=O)NO)CCCCC4)cc3)ccnc2n1
InChIKey: DARFRXBIDXAHLT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 393.44, ALogP 4.14, HBA 6, HBD 2, PSA 93.57, QED 0.5
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1cccc(F)c1
InChIKey: SSNNYUSGHXOCBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 221.19, ALogP 0.52, HBA 4, HBD 2, PSA 83.56, QED 0.79
Compound (SMILES): COC(=O)/C1=C/N(C)CCc2cc(OC)c(OC)cc2C(C)=C=C1c1ccccc1
InChIKey: PLUITDXYRLAWTG-CJLVFECKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.49, ALogP 4.33, HBA 5, HBD 0, PSA 48, QED 0.56
Compound (SMILES): CCCCCC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: SPNMICFWLIQOEM-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.44, ALogP 5.74, HBA 4, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): Cc1sc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1-c1ccccc1
InChIKey: KZMYWFWZPAXWOI-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.5, ALogP 4.35, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=C[C@H](O)CCC2)n1
InChIKey: KMIARXLJAFSARV-MWLCHTKSSA-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 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.37, ALogP 2.98, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCCC4)n3)cs2)c1
InChIKey: WERLGIZUTXYYQW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.6, ALogP 2.17, HBA 9, HBD 2, PSA 126.29, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)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
InChIKey: DVGBCHDWXHKMEN-IGMYYROVSA-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 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 621.68, ALogP 2.68, HBA 7, HBD 3, PSA 137.57, QED 0.37
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccco1
InChIKey: TYGSCBZYKZRGLG-ONEGZZNKSA-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 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 315.11, ALogP 3.6, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)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](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: DKLXYMLMWOOPAW-POCLDJOHSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Binding affinity to SmBit-tagged RXFP3 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 3576.21
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1N
InChIKey: FAQANNGRFBNRIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 518.63, ALogP 4.15, HBA 9, HBD 1, PSA 98.22, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(C)cc1
InChIKey: HEECJFRGRZZRJS-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 568.63, ALogP 4.06, HBA 10, HBD 1, PSA 128.66, QED 0.26
Compound (SMILES): Cn1cnc2ccc(-c3nc4ccc(C5CCC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: CZWUBRRZFCHRNH-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 = 228.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 472.5, ALogP 5.81, HBA 6, HBD 0, PSA 61.94, QED 0.32
Compound (SMILES): COc1cc(F)ccc1-c1ccccc1NCCCn1ccnc1
InChIKey: ROFIGTPAGJWUJQ-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 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 325.39, ALogP 4.2, HBA 4, HBD 1, PSA 39.08, QED 0.66
Compound (SMILES): CC1CCc2c(nc(Nc3ccc(O)cc3)nc2N2CCN(C(C)C)CC2)C1
InChIKey: ZEQHSANMUILNSR-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to N-terminal GST tagged SOS2 (562 to 1047 residues) (unknown origin) extracted from Escherichia coli strain BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.52, ALogP 3.58, HBA 6, HBD 2, PSA 64.52, QED 0.79
Compound (SMILES): COc1ccc(Nc2ncc(C3CCN(C)CC3)c(N[C@H]3CC[C@H](O)CC3)n2)cc1
InChIKey: XHNTYJVDVSLENY-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.55, ALogP 3.75, HBA 7, HBD 3, PSA 82.54, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)c1cccnc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MVXCBDXYQGDDNA-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.54, ALogP 3.7, HBA 6, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): C=C(F)C(=O)Nc1cccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c1
InChIKey: RQZTWADNEZTPHJ-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 = 7565 nM (pChEMBL 5.119999885559082)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1ccccc1OC(F)(F)F
InChIKey: IHPBGOFXCZCEKQ-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.25, ALogP 2.55, HBA 4, HBD 3, PSA 109.85, QED 0.62
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: LUJJUOAVHSQLPH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 406.47, ALogP 4.18, HBA 6, HBD 1, PSA 76.56, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)nn2)cc1
InChIKey: NZDYTXGDQNACSC-OOBZZHDZSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 956.66, ALogP 8.89, HBA 12, HBD 2, PSA 151.37, QED 0.13
Compound (SMILES): O=C(O)c1csc(-c2ccccc2I)n1
InChIKey: PVMCDEKYUIRPLW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.13, ALogP 3.11, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1cnccc1Cl
InChIKey: NSFVRPGKTAQTAW-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 313.21, ALogP 4.46, HBA 3, HBD 1, PSA 53.81, QED 0.91
Compound (SMILES): Nc1ncnc2c1c(C#Cc1cnc3ccccc3c1)cn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: SPMFBZXXQBXKFX-HRILZFSESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal SARS-CoV-2 nsp14 N7-methyltransferase activity incubated for 30 mins in presence of SAM by Liquid scintillation analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.6, ALogP 1.12, HBA 11, HBD 5, PSA 182.63, QED 0.17
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BODBTLOSJYHINP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 262.26, ALogP 1.23, HBA 4, HBD 1, PSA 89.31, QED 0.64
Compound (SMILES): c1ccc(C2CCOC3(CCN(Cc4cccc5ccccc45)CC3)C2)cc1
InChIKey: DWQZJCHRYOEYCK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.52, ALogP 5.77, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCc3cc(Cl)cnc32)c(F)c1
InChIKey: DNZMDFSKTFBDKJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 349.75, ALogP 2.47, HBA 4, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): CN(C)C(=O)CCc1nc2c(N3CC(C)(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: YQNQCPCKMFVJMF-IAIFJXJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 674.82, ALogP 5.4, HBA 9, HBD 2, PSA 113.55, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIKey: VYBYDEJAIWGENI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 486.57, ALogP 1.42, HBA 8, HBD 0, PSA 111.68, QED 0.55
Compound (SMILES): Cc1ccc(O)cc1NC(=O)c1cnc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3C)s1
InChIKey: KMFUWBNJWHLOCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 526.65, ALogP 3.25, HBA 12, HBD 3, PSA 130.32, QED 0.23
Compound (SMILES): COc1ccc(C2CNCCO2)s1
InChIKey: MQLXHDOCIGEZTH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 37490 nM (pChEMBL 4.429999828338623)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c3c2cnn3C)C1
InChIKey: FSHUYJBSWDMERT-YVEFUNNKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.54, ALogP 3.1, HBA 8, HBD 2, PSA 119.03, QED 0.45
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccccc4F)cc3)sc3c2CCOC3)cc1
InChIKey: OTABVNCZGLDDGS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 311.35 nM (pChEMBL 6.510000228881836)
Descriptors: MW 501.58, ALogP 5.85, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4nc(OC)ncc34)sc2c1
InChIKey: MPBVNOVYJWZOMK-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 = 46.22 nM (pChEMBL 7.329999923706055)
Descriptors: MW 371.85, ALogP 4.89, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): CCOC(=O)c1oc(-c2ccc(OC)cc2)nc1C
InChIKey: YPEKFTRFHMGZFY-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.28, ALogP 2.84, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): COc1cc(-c2cnc3cc(N)ccc3n2)cc(OC)c1OC
InChIKey: UPAOGPPZZFEKGM-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.34, ALogP 2.9, HBA 6, HBD 1, PSA 79.49, QED 0.75
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@@](CF)(C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: MRJMJYFXFOHDPP-XNLAKEOASA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 613.66, ALogP 4.51, HBA 11, HBD 1, PSA 135.02, QED 0.27
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4[nH]c(=O)[nH]c4c3)c2=O)cccc1C(F)(F)F
InChIKey: CMNVPLITWCDKOG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 460.37, ALogP 2.24, HBA 6, HBD 3, PSA 129.95, QED 0.43
Compound (SMILES): O=C(CCSc1ccc(-c2ccc(F)cc2)cn1)Nc1ccc(Cl)cc1
InChIKey: PHHRKOGQPHWUFD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.88, ALogP 5.66, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: RGYRFFZKDSCXCT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 561.64, ALogP 6.12, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): N#Cc1nccc(C(=O)NCCc2c[nH]c3ccccc23)n1
InChIKey: BLGXZGFJSPXFHD-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 291.31, ALogP 1.8, HBA 4, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OCCOC
InChIKey: IVZBBLMZBRIMMF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 468.34, ALogP 4.74, HBA 8, HBD 1, PSA 83.96, QED 0.4
Compound (SMILES): CC(C)[C@H](NS(C)(=O)=O)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
InChIKey: ULSNGHDTLFJHAM-QEYSUVLUSA-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 = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 603.77, ALogP 1.55, HBA 8, HBD 3, PSA 154.64, QED 0.35
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)c1ccccc1
InChIKey: XNZKLAWZLITNCC-GFCCVEGCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 413.4, ALogP 4.91, HBA 5, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc5ncccc45)cn2)C3)cn1
InChIKey: YAOKVQKNZYJJSR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.54, ALogP 3.87, HBA 7, HBD 0, PSA 67.27, QED 0.47
Compound (SMILES): CN1CCC(C[C@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(=O)N2CCC[C@H]2C(=O)N2CCO[C@H](c3ccccc3)C2)CC1
InChIKey: HWYTYZDPOPBQRF-KCHLEUMXSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 718.76, ALogP 4.55, HBA 7, HBD 3, PSA 139.72, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(Cn2c3ccccc3c3cc(C(=O)OCc4ccc(Cl)nc4)ncc32)cc1
InChIKey: FHGKTGLQHUDOIA-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 484, ALogP 6.94, HBA 5, HBD 0, PSA 57.01, QED 0.2
Compound (SMILES): CC(C)=CCCC(C)CCCn1cc(C2CC2(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: JKUURNXZAMVIJF-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.33
Compound (SMILES): c1ccc(-c2ccc(N3CCOCC3)cc2)c(NCCCn2ccnc2)c1
InChIKey: DEPBAUUEURULAW-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 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 362.48, ALogP 3.89, HBA 5, HBD 1, PSA 42.32, QED 0.65
Compound (SMILES): NC(=O)c1cccc(-c2cc(-c3ccc(N)nc3O[C@H]3CC[C@@H](O)CC3)on2)n1
InChIKey: RQDAJRXRSWVMLQ-TXEJJXNPSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.42, ALogP 2.16, HBA 8, HBD 3, PSA 150.38, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1cc(CNC(=O)C2(C(F)(F)F)CC2)ccc1Cl
InChIKey: RBQUFRQMTJDEMQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 594.94, ALogP 7.04, HBA 3, HBD 3, PSA 86.88, QED 0.2
Compound (SMILES): Cc1nn(-c2cncc(C(F)F)c2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: DQCJCTTVRAHTNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.54, ALogP 4.29, HBA 9, HBD 1, PSA 102.05, QED 0.37
Compound (SMILES): C[C@H](C(=O)n1ccnc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SZYGQPQXJHUVKB-KNWRWXGNSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 459.59, ALogP 4.79, HBA 6, HBD 0, PSA 92.82, QED 0.63
Compound (SMILES): Fc1ccc(NCCCCCCCCNc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: DVFJYCHYJVPEHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.49, ALogP 7.26, HBA 3, HBD 2, PSA 36.95, QED 0.25
Compound (SMILES): CCS(=O)(=O)n1cc2c3cc(ccc31)OCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: OTUQWSHMUIOPIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.1, ALogP 5.08, HBA 10, HBD 1, PSA 107.81, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3cc(C(F)(F)F)ccc3s1)C2(C)C
InChIKey: UOKSMIONYYLHHV-XLJHIMJRSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 689.68, ALogP 3.69, HBA 7, HBD 3, PSA 137.57, QED 0.27
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)C(=O)NC3)n1
InChIKey: UBTAMMYJVWOOBG-ONEGZZNKSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.44, ALogP 4.41, HBA 6, HBD 2, PSA 99.93, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-c4nnn[nH]4)nc3)n2)cc1
InChIKey: IKAWCBVRPGYCJJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.37, ALogP 4.15, HBA 7, HBD 2, PSA 92.27, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccoc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: SYYVANBJMAFLHX-ROUUACIJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 2.35, HBA 4, HBD 2, PSA 88.41, QED 0.68
Compound (SMILES): CC(=O)N1C[C@H](c2ccccc2)N(C(=O)C(=O)Nc2cnc(N)c3c2cnn3C)C[C@H]1C
InChIKey: ZOZRQVVPNIDEMD-FZKQIMNGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.49, ALogP 1.31, HBA 7, HBD 2, PSA 126.45, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)c1cscc1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C)C(N)=O
InChIKey: KQJHCIHAJPADSD-PBJWBWGVSA-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1435.67
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2cccc(Cl)c2)C1=O
InChIKey: ICYMSCKUMJAECL-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 29570 nM (pChEMBL 4.53000020980835)
Descriptors: MW 377.18, ALogP 3.47, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): C=CS(=O)(=O)NCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(C)(CC)NC(=O)CN1C/C=C\CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RVQBRLKZQGOCSK-XBUJSVDCSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Binding affinity to wild-type H-Ras (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 2192.53
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(F)c2)cc1
InChIKey: CXPYBFYCNXUXPV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NPNTYKPXCDLLNO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 606.98, ALogP 7.48, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)Nc4ccccc4Cl)c3Cl)c(N)n2)CC1
InChIKey: NJDJSDNEIJUSJJ-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 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 518.47, ALogP 5.48, HBA 7, HBD 4, PSA 122.19, QED 0.35
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N/N=C\c3ccc(C(=O)O)cc3)ccc12
InChIKey: ZZIGTYMQBGWBDN-FBHDLOMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.36, ALogP 2.33, HBA 6, HBD 2, PSA 118.2, QED 0.38
Compound (SMILES): c1cc2c(cc1C1CCOC3(CCN(CC4CC4)CC3)C1)CCO2
InChIKey: JVBBATGJGPHXGS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 327.47, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc2ccc(=O)[nH]c2n1
InChIKey: SHOBEBPCCYUUDW-AWRGLXIESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.59, ALogP 3, HBA 5, HBD 4, PSA 115.98, QED 0.4
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cc(C)ccc2C)n1
InChIKey: ZGAYINOJKGQOHP-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 337.43, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)NC2CCCC2)cc2c1OCCO2
InChIKey: VSDLGUGVYBRGFQ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus Capsid protein assembly activity by fluorescence based analysis
Measurement: IC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 456.44, ALogP 3.35, HBA 5, HBD 2, PSA 93.73, QED 0.67
Compound (SMILES): COc1cccc(-c2csc(NC(=O)CNC(=O)c3ccc(N)cc3)n2)c1
InChIKey: RCQGHYTXCXUHAO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 382.45, ALogP 2.77, HBA 6, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): O=C(Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccc(Br)cc1
InChIKey: ZBWKXWAJGKKBLP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.14, ALogP 4.79, HBA 4, HBD 0, PSA 56.51, QED 0.34
Compound (SMILES): CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: KTKHYIGPRVWPJO-YLZFOCPHSA-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 = 300.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 759.04, ALogP 4.88, HBA 9, HBD 6, PSA 166.81, QED 0.2
Compound (SMILES): O=c1c2cc(C(F)(F)F)ccc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2c(F)cccc2F)c1
InChIKey: XPCPTPRDGDNDDL-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 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 550.29, ALogP 5.79, HBA 5, HBD 1, PSA 81.06, QED 0.26
Compound (SMILES): CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCCCNC2=O
InChIKey: SDZBDOXBJADLGA-GJZGRUSLSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 534.52, ALogP 4.34, HBA 6, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(CCCCC(=O)NCCCCCCCCCCNc3ccc(C4CCC(=O)NC4=O)cc3)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: XLOAJKNCMBTHGH-VKPZIYMTSA-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 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 962.19, ALogP 7.42, HBA 14, HBD 6, PSA 226.07, QED 0.02
Compound (SMILES): CCCCN1C(=O)Cc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: MQGAXRRBJMAMOT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 333.4, ALogP 3.22, HBA 4, HBD 1, PSA 74.77, QED 0.78
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(C)c23)c(COc2ccc(S(=O)(=O)F)cc2)nn1C
InChIKey: AMZQQUONRTUOQJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 641.72, ALogP 6.99, HBA 8, HBD 1, PSA 112.65, QED 0.12
Compound (SMILES): CC1(C)NC(=O)c2ccc(-c3ccnc(Nc4ccc(F)c(CS(C)(=O)=O)c4)n3)cc21
InChIKey: RELMUQLAIBGESW-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.5, ALogP 3.55, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCC(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl
InChIKey: FGFZTQDGXCSHNE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 580.09, ALogP 5.56, HBA 8, HBD 4, PSA 137.58, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(I)c1)c1ccc(O)cc1O
InChIKey: IYMPXDGGVJHECW-ORCRQEGFSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Binding affinity to DAPK1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.15, ALogP 3.3, HBA 4, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): O=C(O)c1cccc(Cn2c(=O)n(-c3ccc(C(=O)N4CCC4)cc3)c3cc(Cl)ccc32)c1
InChIKey: GDYYGXWQJQXYQY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 14:1 as substrate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.91, ALogP 4.04, HBA 5, HBD 1, PSA 84.54, QED 0.49
Compound (SMILES): O=c1c2c([nH]c3nc(SCc4nc5ccccc5s4)nn13)CCC2
InChIKey: XJUYBWQIQDZOEY-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 QPatch assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.45, ALogP 2.81, HBA 7, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(F)cc6)cc5)[nH]c4c3)cc2)CC1
InChIKey: JUNJUBJTYDFMHS-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 = 41.04 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.6, ALogP 6.04, HBA 4, HBD 2, PSA 64.26, QED 0.31
Compound (SMILES): Fc1cc2[nH]cc(Nc3nc4cc(C5CCCC5)ccc4[nH]3)c2cc1F
InChIKey: WSCKISFRFNEXFZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 352.39, ALogP 5.72, HBA 2, HBD 3, PSA 56.5, QED 0.44
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cncn4CCCCCCCCc4ccccc4)NC(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: SFYWJEUOHLVAGX-HVMUFUHJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1768.97
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCCC4)CC5=O)n3)nc2)CC1
InChIKey: PZZOJSCVRDESNE-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 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 488.57, ALogP 4.45, HBA 8, HBD 1, PSA 83.48, QED 0.58
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(cc2F)C(=O)N(c2ccccc2C)C[C@@H]3C(C)C)c1=O
InChIKey: KZNQTZTUSLHFKX-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH by DCIP dye based assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 438.5, ALogP 3.39, HBA 6, HBD 1, PSA 80.36, QED 0.66