lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC(=O)c2cc(-c3ccc4ncnc(N[C@H]5CCN(C(=O)C6CCOCC6)C5)c4c3)cnc2OC)cc1
InChIKey: YIVWJTITIAHDDK-QHCPKHFHSA-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 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.65, ALogP 4.37, HBA 10, HBD 1, PSA 125, QED 0.24
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: YEMSIMYVSIXLTP-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 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.42, ALogP 3.47, HBA 6, HBD 0, PSA 74.3, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIKey: AUWWGMFGSDIWKP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 451.72, ALogP 3.54, HBA 7, HBD 0, PSA 106.3, QED 0.39
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cc(O)ccc1Cl
InChIKey: BVJLCHHLCNFJLQ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.84, ALogP 5.39, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): Cc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: HPTMJUOUZRQKOC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.45, ALogP 4.53, HBA 4, HBD 1, PSA 76.38, QED 0.55
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CCC(=O)N2C1)c1ncc(-c2ccccc2)[nH]1
InChIKey: ABSMMZWDIZFLAE-GIWBLDEGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.61, ALogP 4.56, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C2(O)COC2)n1
InChIKey: PRQNIYNESRFPGW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.59, ALogP 1.88, HBA 11, HBD 2, PSA 113.57, QED 0.36
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: JNDYIJXDMOCXHB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 653.2, ALogP 6.22, HBA 7, HBD 5, PSA 140.03, QED 0.06
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NO
InChIKey: UFRFDQPDRVZGPA-UHFFFAOYSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant human IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 304.39, ALogP 0.97, HBA 5, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): COc1ccc(C2CC(c3ccc(O)cc3)=NN2c2nc3ccc(C)cc3s2)cc1OC
InChIKey: YQMJQJOYEWGACW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 445.54, ALogP 5.68, HBA 7, HBD 1, PSA 67.18, QED 0.43
Compound (SMILES): O[C@H]1CC[C@H](n2cc(-c3ccc(CN4CCN(C5CCCC5)CC4)cc3)c3cnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc32)CC1
InChIKey: HHHXSRSFGUHAMK-WXUXXXNLSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 686.75, ALogP 8.42, HBA 7, HBD 2, PSA 69.45, QED 0.19
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: IHSQQNVOUVDHLC-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.83, ALogP 3.18, HBA 7, HBD 1, PSA 85.83, QED 0.67
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3ccc(C)cc3)O5)cc(C)cc2n1
InChIKey: ALMHRHNJMRCVNL-QGZVFWFLSA-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 = 73.26 nM (pChEMBL 7.130000114440918)
Descriptors: MW 530.58, ALogP 6.22, HBA 8, HBD 1, PSA 95.46, QED 0.29
Compound (SMILES): CN(C)C1CN(c2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIKey: ZNHJLFUSUBZCBE-UHFFFAOYSA-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 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 533.05, ALogP 4.64, HBA 7, HBD 2, PSA 67.76, QED 0.4
Compound (SMILES): CCS(=O)(=O)Nc1cn(-c2cc(-c3ccn[nH]3)ccc2OC)nn1
InChIKey: XIBKNNDSUQSVBQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 348.39, ALogP 1.43, HBA 7, HBD 2, PSA 114.79, QED 0.7
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: NOCVUEORRDQZJB-PMYIEUMKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.56, ALogP 2.67, HBA 5, HBD 2, PSA 122.61, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)cc2Cl)[C@H]1NC(C)=O
InChIKey: MCVSQLYSCDABBZ-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 558.87
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3ccccc3n(Cc3ccc4ccccc4c3)c2cn1
InChIKey: FNHHSGRWBLXAOS-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 = 15110 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.52, ALogP 5.72, HBA 4, HBD 1, PSA 59.81, QED 0.37
Compound (SMILES): Fc1cc(C(F)(F)F)ccc1CNCCCCCCCCNc1ccnc2cc(Cl)ccc12
InChIKey: RGXQZLVJRWMNNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 481.97, ALogP 7.59, HBA 3, HBD 2, PSA 36.95, QED 0.21
Compound (SMILES): Cc1ccnc2c(-c3ccc(Cl)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: LIQFPBBBSNQGAP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 325.76, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): CC(=O)c1ccc(Nc2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIKey: VUSGDLOTSYJBKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 449.58, ALogP 4.76, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)Cc1ccccc1
InChIKey: QBUQCZKASNTSNQ-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 257.23, ALogP 1.61, HBA 3, HBD 3, PSA 100.62, QED 0.67
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCN(C)CC5)nn4)cc3OC)nc2N1C1CCCC1
InChIKey: DIHJMAJZPUPMSC-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 560.71, ALogP 3.06, HBA 11, HBD 1, PSA 107.78, QED 0.44
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(N)nc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: LIGXQMNHUXFMIT-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 519.39, ALogP 5.1, HBA 8, HBD 1, PSA 100.85, QED 0.34
Compound (SMILES): CNC(=O)c1sc(-c2cccc(F)c2)cc1NC(N)=O
InChIKey: USEGQQYPRYHQKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 293.32, ALogP 2.4, HBA 3, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1F)NC1CC1
InChIKey: INUROAGHACZAHJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 519.91, ALogP 5.35, HBA 5, HBD 3, PSA 109, QED 0.3
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4ccccc34)n2)cc1
InChIKey: WUISASCMNJGDJC-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 = 97.66 nM (pChEMBL 7.010000228881836)
Descriptors: MW 438.41, ALogP 5.54, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): COc1ccc(Cl)c(CN(C)[C@H](C)c2cccc3ccccc23)c1
InChIKey: ZNVJFVKQQSQVBW-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.87, ALogP 5.69, HBA 2, HBD 0, PSA 12.47, QED 0.59
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)NCC(=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: VMDXASVWCIIOGJ-UANKQKGFSA-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 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 3546.19
Compound (SMILES): COc1cncc(-c2cn(C(C)(C)c3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)nn2)c1
InChIKey: OSIULPFWOLTVBD-HXUWFJFHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.6, ALogP 3.28, HBA 9, HBD 1, PSA 93.88, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCC4CO4)CC3)nc2n1C1CCCC1
InChIKey: HKIAQLBLDODFTJ-JHNFVTJISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.57, ALogP 2.96, HBA 7, HBD 2, PSA 87.61, QED 0.66
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: MLBSLTBPIDLHPP-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 = 262.6 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.53, ALogP 5.59, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(NCCC3CCCCC3)cc2C)n1
InChIKey: HDKSLWHGDILOKK-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 329.45, ALogP 3.21, HBA 5, HBD 2, PSA 75.6, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: GYARIRIAJBVXMV-SOFGYWHQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 282.3, ALogP 3.29, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H]1CCC(=O)O1
InChIKey: AWKFMJSRWRFQIH-MHASCOQHSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 530.56, ALogP 4.4, HBA 5, HBD 4, PSA 129.39, QED 0.28
Compound (SMILES): COc1cc(C)cc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
InChIKey: YYZMSKFFWLYMCV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 421.47, ALogP 4.54, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): CCCCC(=O)N1CCc2cc(-c3ccccc3C(=O)O)ccc2C1
InChIKey: BQOYTZMXIJFNBW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 337.42, ALogP 4.13, HBA 2, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): Cc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: BKWFUBOAGSECHA-NWDGAFQWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 397.39, ALogP 2.75, HBA 7, HBD 1, PSA 99.73, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: VFUGZCXAEIJKKR-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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 434.44, ALogP 5.07, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): COc1ccc(-c2ccccc2NCCCn2ccnc2)cc1
InChIKey: MSUOAOPKPMJRET-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 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 307.4, ALogP 4.06, HBA 4, HBD 1, PSA 39.08, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCC6(CC4)OCCO6)CC5=O)n3)nc2)CC1
InChIKey: VSILSBILHQPMDD-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 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 560.63, ALogP 4.19, HBA 10, HBD 1, PSA 101.94, QED 0.5
Compound (SMILES): c1cc(-c2ccccc2NCCCn2ccnc2)cc(N2CCOCC2)c1
InChIKey: JMGOYFXDBKDDSH-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 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 362.48, ALogP 3.89, HBA 5, HBD 1, PSA 42.32, QED 0.65
Compound (SMILES): O=c1ccc2ccc(COc3cccc(F)c3)cc2o1
InChIKey: QCMWOYAGWYHCEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2CN(C3CC3)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIKey: KUIUBHHOHYXOLJ-IUDBTDONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 617.68, ALogP 5.69, HBA 5, HBD 1, PSA 73.32, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1CO
InChIKey: RGCBVPXRUTYQHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.67, ALogP 5.09, HBA 8, HBD 3, PSA 137.39, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ACZLDXCBJGOXCY-UPAYJZAHSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2601.77
Compound (SMILES): CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2ccc(N)cc12)c1ccc2scnc2c1
InChIKey: RDRCFTISMRKYEA-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to monomeric HIV-1 NL4.3 capsid protein assessed as dissociation constant by SPR assay
Measurement: Kd = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.58, ALogP 4.57, HBA 5, HBD 3, PSA 104.11, QED 0.27
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCN(C(=O)CCCCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)cn2)c2c(N)ncnc21
InChIKey: JDDRKTVCZSEINE-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 872.05, ALogP 5.08, HBA 15, HBD 2, PSA 206.74, QED 0.11
Compound (SMILES): Cc1ccc(NCC2CCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: NCMFMCKMLNQQFZ-DIAVIDTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.5, ALogP 4.41, HBA 3, HBD 3, PSA 53.16, QED 0.6
Compound (SMILES): CCCC(NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N1CCc2sccc2C1
InChIKey: DUKKJDZKLSMCLK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.55, ALogP 3.48, HBA 5, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): CCC(c1cn(-c2ccccc2)nn1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: HPTRTLNDPIJGAZ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 6344 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.36, ALogP 4.38, HBA 9, HBD 0, PSA 96.31, QED 0.35
Compound (SMILES): N#Cc1ccc(Cn2c3ccc(Br)cc3c3cc(C(=O)NCc4ccccn4)ncc32)cc1
InChIKey: YLRLSBOOQUGXHB-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 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.37, ALogP 5.2, HBA 5, HBD 1, PSA 83.6, QED 0.36
Compound (SMILES): N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: KULGWCSQUOZHQG-VIFPVBQESA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 636.99, ALogP 3.86, HBA 4, HBD 3, PSA 75.71, QED 0.44
Compound (SMILES): CN1C(=O)C[C@H]2CC3(CC3)CN2C(=O)c2cncc(c2)NCCCCCCNC(=O)[C@H]1Cc1ccc(Cl)cc1Cl
InChIKey: SZWKBXYVDYHRDG-AZGAKELHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.56, ALogP 4.95, HBA 5, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]c(-c3ccccc3)nc12)C(O)CO
InChIKey: NIROIJCUUGXFRQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant His/MBP-tagged TNKS1 (1030 to 1317 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 325.32, ALogP 0.88, HBA 5, HBD 4, PSA 115.31, QED 0.57
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1c(-c2ccc3ccccc3c2)nc2sccn12
InChIKey: PTAMYOJNADNCNF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.51, ALogP 5.11, HBA 4, HBD 1, PSA 46.4, QED 0.45
Compound (SMILES): CC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5(C)CC5)c34)c(F)c2)OC1
InChIKey: NXDURZMULZKMHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.47, ALogP 4.48, HBA 6, HBD 3, PSA 91.76, QED 0.54
Compound (SMILES): Cc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: MZSKVJFAJBELCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 444.5, ALogP 2.41, HBA 9, HBD 2, PSA 124.08, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1cccc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: WBAQHYUKXQPOTM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.89, ALogP 3.39, HBA 7, HBD 0, PSA 106.3, QED 0.35
Compound (SMILES): CCCn1cc(-n2nc(C(=O)Nc3ccc(C(=O)O)cc3)c3c2C(=O)N(CC2CC2)CC3)cn1
InChIKey: VGBRVWZXUHGHRQ-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 = 1621.8 nM (pChEMBL 5.789999961853027)
Descriptors: MW 462.51, ALogP 2.84, HBA 7, HBD 2, PSA 122.35, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C(C)C)C[C@@H]2c2ccc(F)cc2)cnc1N
InChIKey: ITMHBQHBOVKYSS-DNVCBOLYSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.5, ALogP 2.73, HBA 5, HBD 2, PSA 91.56, QED 0.76
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCCCC(=O)N5CCC(N6CCC(C#Cc7ccc(C(=O)NCC#Cc8cccc9c8CN(C8CCC(=O)NC8=O)C9=O)cc7)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: SYFBOXXICJQZPT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1141.35
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(CN)CC4)cc3OC)n2)c2ccccc21
InChIKey: WAFJUCWERCAHHY-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 282.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 511.63, ALogP 4.69, HBA 8, HBD 3, PSA 110.33, QED 0.29
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCCC[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1
InChIKey: MUHIUTZKBLLWOH-NAYZPBBASA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 675.73, ALogP 6.06, HBA 5, HBD 3, PSA 127.25, QED 0.26
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3ccc(N4CCNCC4)nc3)cc2n1
InChIKey: XXNAIZAEIVYJDG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 439.55, ALogP 4.45, HBA 8, HBD 2, PSA 78.86, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1
InChIKey: OHQKAWNURSNFSJ-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 = 4924.5 nM (pChEMBL 5.309999942779541)
Descriptors: MW 544.61, ALogP 5.85, HBA 8, HBD 4, PSA 139.63, QED 0.09
Compound (SMILES): O=C1CCC(c2ccc3[nH]ncc3c2)C(=O)N1
InChIKey: ZBMAWULDTNLCEJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): COc1c(C)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c(OC)c1OC
InChIKey: MXFAOVJVZGZZQL-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 613.8, ALogP 8.69, HBA 4, HBD 0, PSA 36.92, QED 0.08
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NC2COC2)cn1)CC1CC1
InChIKey: UMPSMVYRFCDYTM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 492.6, ALogP 3.75, HBA 6, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1cccc(C(F)(F)F)c1
InChIKey: ZUJIHPIPVMXNOG-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.4, ALogP 5.38, HBA 3, HBD 1, PSA 29.85, QED 0.6
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(C3CC3)no2)cc1O
InChIKey: OBJWMZCMXQHFTN-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 = 1771 nM (pChEMBL 5.75)
Descriptors: MW 303.27, ALogP 1.13, HBA 6, HBD 3, PSA 125.55, QED 0.76
Compound (SMILES): Cc1cc(-c2nc(C)c(C(=O)O)s2)cc(C)c1OCC1CC1
InChIKey: PHZVFYJXGFHWJV-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 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 317.41, ALogP 4.22, HBA 4, HBD 1, PSA 59.42, QED 0.9
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)c1ccc(CNCCO)cc1
InChIKey: BUXLWDVNGBFYQB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.04, ALogP 6.08, HBA 7, HBD 4, PSA 108.4, QED 0.14
Compound (SMILES): COc1cc(/C=C/c2n[nH]c3ccccc23)ccc1O
InChIKey: KORZOJJIQMVUDU-SOFGYWHQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.3, ALogP 3.45, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CCCCOc1cccc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC3)c1
InChIKey: SRMAKRAOYOTIEF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.63, ALogP 5.35, HBA 6, HBD 3, PSA 117.87, QED 0.33
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C(=O)NCC5CN(C)C5)cn4n3)n2)C[C@@H]1F
InChIKey: BSYSHMSRKMFGET-JTHBVZDNSA-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 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 597.7, ALogP 2.38, HBA 12, HBD 2, PSA 123.31, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3[nH]cc(-c4csc(C)n4)c3c2)c1
InChIKey: QSAPZOXVJJDWGE-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 109.55 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.43, ALogP 4.02, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H](O)[C@H]1O
InChIKey: ACKUKRUFZKXNBJ-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 15350 nM (pChEMBL 4.809999942779541)
Descriptors: MW 464.46, ALogP -1.22, HBA 12, HBD 4, PSA 183.94, QED 0.35
Compound (SMILES): Cc1cc(Oc2c(C)nn(C)c2C)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: KFVDOJBTCAEQGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 357.44, ALogP 3.55, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(C)=O)c2)n1
InChIKey: OWJZVAWJYZHDMT-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 527.63, ALogP 3.56, HBA 7, HBD 3, PSA 122.94, QED 0.29
Compound (SMILES): CCCCC1(C)C(=O)N(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc21
InChIKey: PXPVMYRPTHNCMZ-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 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 413.52, ALogP 6.05, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(=O)c3ccccc3)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: XDYLFZUUUUJLDE-MTAUIMSBSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 601.11, ALogP 6.13, HBA 8, HBD 2, PSA 127.04, QED 0.21
Compound (SMILES): Cc1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: HETRBBUYBHNEST-JCMHNJIXSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 5.7, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CCOC(=O)N1CC2(CC[C@H](N3CCC(O)(c4cc(F)cnc4-c4cnccn4)CC3)C2)C1
InChIKey: KJQBPOVKQXYQHT-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.53, ALogP 2.97, HBA 7, HBD 1, PSA 91.68, QED 0.76
Compound (SMILES): C#CCN(Cc1cc(F)c(N)c(F)c1)C(=O)NCC(=O)N1CCC[C@@H]1c1ccccc1SC
InChIKey: CWHNNJUTYULEEX-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.56, ALogP 3.78, HBA 4, HBD 2, PSA 78.67, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in calcein-AM fluorescence intensity using calcein-AM as tracer preincubated for 30 mins followed by calcein-AM addition and measured within 30 mins at 30s intervals by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): N#CC1C(N)N2CCCNC2C(C#N)C12C(=O)Nc1ccc(Br)cc12
InChIKey: AQUSNIIAIPAEJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 17480 nM (pChEMBL 4.760000228881836)
Descriptors: MW 401.27, ALogP 0.84, HBA 6, HBD 3, PSA 117.97, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(Br)cc3)nc(NC(=S)N[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n2)c1
InChIKey: INLHMNZHFKYKNL-CMPUJJQDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 25.71 nM (pChEMBL 7.590000152587891)
Descriptors: MW 745.61, ALogP 3.95, HBA 13, HBD 2, PSA 173.5, QED 0.17
Compound (SMILES): O=c1c(-c2ccc3c(c2)CCCO3)nc2cnc(NCC(F)(F)F)nc2n1-c1ccc(OC(F)F)cc1
InChIKey: VKVHZSCGAOEGHK-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 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.43, ALogP 4.74, HBA 8, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): C[C@@H]1CN(C(=N)NCc2ccccc2)N=C1c1cccc(Cl)c1O.Cl
InChIKey: DESYWNKXOMCONQ-UTONKHPSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 342.83, ALogP 3.43, HBA 3, HBD 3, PSA 71.71, QED 0.59
Compound (SMILES): CC(C)c1ncccc1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: MPUQXOUYHDRFOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 576.62, ALogP 7.45, HBA 8, HBD 0, PSA 82.1, QED 0.21
Compound (SMILES): Nc1nc(OCCCc2ccccc2)c2nc[nH]c2n1
InChIKey: JKHCPHVIKYWWSH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 3627.3 nM (pChEMBL 5.440000057220459)
Descriptors: MW 269.31, ALogP 1.95, HBA 5, HBD 2, PSA 89.71, QED 0.69
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(C(=O)N3CCOCC3)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: IXNAEKADOJGMKM-BWAHOGKJSA-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 = 182.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 461.52, ALogP 4.87, HBA 4, HBD 1, PSA 71.53, QED 0.44
Compound (SMILES): COc1cc(F)ccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: HXYYNHLBFWYNAK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 505.53, ALogP 4.8, HBA 5, HBD 2, PSA 104.81, QED 0.38
Compound (SMILES): CCC(c1cn(-c2ccc(C(=O)O)cc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: PJVARGOPBXIWDR-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 566.41, ALogP 4.69, HBA 10, HBD 1, PSA 129.95, QED 0.29
Compound (SMILES): CC(=O)c1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: BXNZINTUCWVJMY-HAHDFKILSA-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 = 293.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 390.44, ALogP 5.6, HBA 3, HBD 1, PSA 59.06, QED 0.37