lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@H](C)O
InChIKey: ZJPXXOSHDRFGCQ-WIGGVEJCSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal MDMX (23 to 111 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1996.21
Compound (SMILES): CCCNC(=O)/C(=C/c1cc2ccccc2o1)CS(=O)(=O)CCC#N
InChIKey: AFYXEXODGJDNET-NTCAYCPXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.67, HBA 5, HBD 1, PSA 100.17, QED 0.73
Compound (SMILES): CCOc1ccccc1-c1ncc(C(=O)NC/C=C/S(C)(=O)=O)s1
InChIKey: AWEYZFOLRVURID-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.46, ALogP 2.5, HBA 6, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): Cc1nc2ncnn2c(N(C)Cc2ccccc2)c1Cc1cccc(N)c1
InChIKey: MQGPDBVBZXRMRW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.45, ALogP 3.24, HBA 6, HBD 1, PSA 72.34, QED 0.55
Compound (SMILES): Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-n4ccnn4)c3c2)c1
InChIKey: CGCAUJNXCRBIGQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.35, ALogP 3.54, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): CN(C)c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIKey: PUKLCDKNRBGLKK-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 359.86, ALogP 2.09, HBA 5, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: DTIZVTGOGWVWFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8892 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.48, ALogP 1.85, HBA 7, HBD 1, PSA 112.07, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)C1c2cccc[n+]2CC(=O)N1c1ccccc1
InChIKey: XRZNAVIELLVIGS-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.39, ALogP 2.7, HBA 2, HBD 1, PSA 53.29, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: VDGOJCOKDCFPQW-SCDXLKQMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 4901.69
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccn(-c3cccc(Cl)c3)n2)c2ncn(C(C)C)c2n1
InChIKey: XQOCHZAMFJBROM-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.97, ALogP 4.04, HBA 9, HBD 3, PSA 105.71, QED 0.35
Compound (SMILES): CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: IIZQTEZRZWMQSH-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Positive allosteric modulation of EAAT3 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 373.46, ALogP 1.93, HBA 7, HBD 0, PSA 73.87, QED 0.68
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1cccc(F)c1
InChIKey: UEVXURQPTLAWMO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.5, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C1c2cccc3c(S(=O)(=O)NCc4ccc(C(F)(F)F)cc4)ccc(c23)C(=O)N1CCN1CCCCC1
InChIKey: LVHFIZXGYMBKBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 545.58, ALogP 4.42, HBA 5, HBD 1, PSA 86.79, QED 0.44
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@]2(COC(=O)c3ccc(F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIKey: XBGARFFTQGBODK-MLLMZSQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 458.53, ALogP 4.01, HBA 6, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): CN1c2ccccc2Sc2ccc(C(=O)c3nc4ccccn4c3-c3ccc([N+](=O)[O-])cc3)cc21
InChIKey: IBFUQUPNPPXTGQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 478.53, ALogP 6.37, HBA 7, HBD 0, PSA 80.75, QED 0.17
Compound (SMILES): Cc1nc2sc3c(NC4CC(F)(F)C4)nncc3c2c(C)c1Cl.Cl
InChIKey: OMXLBQVIZVXLAS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.81, ALogP 4.72, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)COC[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: BAXHMTXEZSPIPM-HNNXBMFYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 510.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 445.8, ALogP 3.6, HBA 4, HBD 0, PSA 62.74, QED 0.68
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cccc(Cl)c1)C(=O)NC1CC1
InChIKey: KKPQOLONLFTQTI-UKTHLTGXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 352.84, ALogP 2.33, HBA 4, HBD 1, PSA 87.03, QED 0.76
Compound (SMILES): C[C@H](c1cnn(C)c1)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: QRNMXYQPWPALPI-BFIDETRKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.54, ALogP 4.72, HBA 7, HBD 0, PSA 70.53, QED 0.4
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccccc1O
InChIKey: QTVMLHKUVQWJDT-UHFFFAOYSA-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 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 445.61, ALogP 6, HBA 4, HBD 3, PSA 74.25, QED 0.32
Compound (SMILES): COc1ccccc1C1OCCN([C@H]2CCC[C@@H](C(=O)O)C2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: CJHFRTFWDPUFCC-OBFHBQPPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 571.11, ALogP 5.71, HBA 5, HBD 1, PSA 96.38, QED 0.46
Compound (SMILES): CON(C)C(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: BUTRULRREUTVJF-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 617.68, ALogP 4.65, HBA 9, HBD 1, PSA 119.25, QED 0.24
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZAVNJLKJWRVFDP-QHCPKHFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 430.6, ALogP 4.38, HBA 4, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(Br)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: GWYYLKMHVATQPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.34, ALogP 2.02, HBA 6, HBD 2, PSA 110.16, QED 0.58
Compound (SMILES): CNC(=O)c1ccc([C@H]2CCCCN2Cc2cccc(C(=O)N(C)C)c2)n1C
InChIKey: COZHWXLQRALJBE-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) measured after 1 hr by FRET analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.51, ALogP 2.81, HBA 4, HBD 1, PSA 57.58, QED 0.87
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(CN2CCC(F)(F)CC2)cc1
InChIKey: PHVLBOPWTRESRO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 542.67, ALogP 5.64, HBA 4, HBD 3, PSA 94.3, QED 0.38
Compound (SMILES): CNCc1ccc(Nc2nsc3c(-c4cccc(COc5ccc(CNC)cc5Cl)c4C)cccc23)c(Cl)c1
InChIKey: OJAUFTDZIIUSEA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 60.04 nM (pChEMBL 7.21999979019165)
Descriptors: MW 577.58, ALogP 8.34, HBA 6, HBD 3, PSA 58.21, QED 0.16
Compound (SMILES): CC1(C)C=Cc2c(ccc3cc(C(=O)N/N=C/c4cccc5cccnc45)oc23)O1
InChIKey: NJBLNLYXYOSECJ-VULFUBBASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-COV-2 main protease using fluorogenic substrate (DABCYL)-Lys-Thr- Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-(EDANS)-NH2 measured every 5 mins for 50 mins by plate reader assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 397.43, ALogP 4.93, HBA 5, HBD 1, PSA 76.72, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3cc(Cl)ccc23)cc1
InChIKey: MYFSBQGTRQRUNI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 481.02, ALogP 5.94, HBA 6, HBD 1, PSA 75.19, QED 0.35
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@]3(C4CC4)CCNC(=O)O3)c2)nc(C2CC2)n1
InChIKey: LSHOZLJIDDUIQL-JOCHJYFZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.46, ALogP 3.65, HBA 5, HBD 2, PSA 93.21, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@@]3(C)CCNC(=O)C3)c2)nc(C2CC2)n1
InChIKey: MJHAVQLUTIGEJB-NRFANRHFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 364.45, ALogP 3.08, HBA 4, HBD 2, PSA 83.98, QED 0.87
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cccc(C(=O)c4ccccc4)c3)cn2)c1
InChIKey: GOGQSZFAKZEMJF-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 400.39, ALogP 3.17, HBA 7, HBD 1, PSA 107.2, QED 0.47
Compound (SMILES): CSc1ccc(-c2nc(Nc3ccc(N(C)C)cc3)c3ccccc3n2)cc1
InChIKey: XBKWKQOMYAIRNL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 386.52, ALogP 5.83, HBA 5, HBD 1, PSA 41.05, QED 0.44
Compound (SMILES): COc1cc(/C=N/C2=NN=C(N)C2c2ccc(Cl)nn2)cc(OC)c1OC
InChIKey: KQOKTTMHRDSUKU-DNTJNYDQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 388.82, ALogP 2.04, HBA 9, HBD 1, PSA 116.57, QED 0.78
Compound (SMILES): COCCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: QHIRUCBYVSQJSM-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.59, ALogP 5.03, HBA 5, HBD 1, PSA 52.17, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: SIJVMXRXTFNQOU-PRXOHEITSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 5054.85
Compound (SMILES): COc1cccc2c1C(=O)N(Cc1cnc(NC(=N)N)s1)C2C(=O)NCc1ccc(F)cc1
InChIKey: QWJQJGPOADTGRP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 468.51, ALogP 2.61, HBA 6, HBD 4, PSA 133.43, QED 0.31
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4sccc4c3)CC2)s1
InChIKey: LIEIVVMKSIMZHY-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 58.41 nM (pChEMBL 7.230000019073486)
Descriptors: MW 395.55, ALogP 4.58, HBA 5, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(NS(=O)(=O)c3cc(F)cnc3OC)c1F)C2
InChIKey: CTXYAZOQOMRXDG-NSHDSACASA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 495.48, ALogP 2.59, HBA 7, HBD 2, PSA 115.21, QED 0.54
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)n5)c4c3C2)C1
InChIKey: ZFBQMPIDTOQIBQ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 499.32, ALogP 4.65, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): CCCCNC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: UFZSQGDHAPAQDI-NRFQWKTPSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human NEU1 expressed in HEK293 cells using 4-MUNANA as substrate preincubated with compound for 0.25 hrs followed by substrate addition and measured after 0.5 hrs by fluorescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.41, ALogP -1.96, HBA 7, HBD 7, PSA 177.45, QED 0.22
Compound (SMILES): Cl.OCCC[C@H](O)CCCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: BQPNCWXURUAKCD-CEOFRAPUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): COc1cc(S(=O)(=O)CF)c(OC)cc1CCN.Cl
InChIKey: PRLTXVZXAQTGGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 277.32, ALogP 0.91, HBA 5, HBD 1, PSA 78.62, QED 0.84
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(-c2ccccc2)c1
InChIKey: IXHMEXBGLMRQBW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 343.43, ALogP 3.76, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): OCCC[C@H](O)CCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: WBWMANUPDBBHGO-FPSMNIFISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.5, ALogP 0.69, HBA 6, HBD 6, PSA 113.18, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCN(CC)CC
InChIKey: GXLIKKCGQQKLKQ-XIFFEERXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 616.93, ALogP 7.51, HBA 5, HBD 3, PSA 99.77, QED 0.08
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccc(-c3ccccc3)s2)cc1
InChIKey: HELOPMHVQHIQKN-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 394.54, ALogP 4.68, HBA 4, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(F)(F)C4)c2)C3=O)CCO1
InChIKey: PVNFFOKNMXGQRR-QGZVFWFLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal biotinylated Avi-tagged Cbl-b (36 to 427 residues) (unknown origin) by SPR assay
Measurement: IC50 <= 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 561.56, ALogP 4.93, HBA 6, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](C[C@H]2C[C@@H](C(=O)O)C2)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(C)c1
InChIKey: XYISYNJLNDZJHX-LYIXCCSJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.69, ALogP 7.32, HBA 4, HBD 2, PSA 92.43, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(NC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: JHTIZCNQXPOGJW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.5, ALogP 4.4, HBA 4, HBD 3, PSA 86.6, QED 0.32
Compound (SMILES): Cc1nc(C(F)(F)c2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1O
InChIKey: LIRSLAPDHFQGFO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 413.38, ALogP 3.11, HBA 5, HBD 3, PSA 112.41, QED 0.57
Compound (SMILES): CCOc1ccccc1C(C)c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: ZSJUJQLAQMTVRV-YRNVUSSQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.47, ALogP 2.25, HBA 5, HBD 2, PSA 101.15, QED 0.73
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CCNCC4)ccc3c2O)cn1
InChIKey: YWXVOLABXSQYTB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.42, ALogP 0.94, HBA 8, HBD 3, PSA 127.06, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: OLTUKTKUEARKCY-OAHLLOKOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.4, ALogP 4.94, HBA 7, HBD 3, PSA 87.89, QED 0.38
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2CCC1=O
InChIKey: JXWUYRYFUODIRG-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 288.3, ALogP 2.56, HBA 5, HBD 1, PSA 72.83, QED 0.74
Compound (SMILES): CC1(NC(=O)c2cn3cc(Oc4ncc(Cl)cc4OCC(F)F)ccc3n2)CCS(=O)(=O)C(C)(C)C1
InChIKey: CUSVPGKZVBTOQO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in expressed in baculovirus infected Sf9 insect cells by immunoblotting analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 542.99, ALogP 4.29, HBA 8, HBD 1, PSA 111.89, QED 0.47
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C(=O)c6cccnc6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: FNGOUDHAAQRGCO-NDEPHWFRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 23.69 nM (pChEMBL 7.619999885559082)
Descriptors: MW 635.7, ALogP 5.64, HBA 9, HBD 1, PSA 119.67, QED 0.18
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
InChIKey: AXDZGQVONVRVOI-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 433.62, ALogP 5.83, HBA 4, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1cc2ccccc2oc1=O
InChIKey: TVTIXYCYMBPAFW-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate by incubated for 75 mins by spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 310.74, ALogP 4.34, HBA 3, HBD 0, PSA 47.28, QED 0.41
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1CO[C@@H]1C=CO[C@H](CO)[C@@H]1O
InChIKey: KBIUETVEYUHROT-QWFCFKBJSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human N-terminal galectin 8 (4 to 158 residues) expressed in Escherichia coli TUNER (DE3) incubated for 20 hrs in presence of IPTG by fluorescence anisotropy
Measurement: Kd = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 380.4, ALogP 1.67, HBA 7, HBD 2, PSA 93.81, QED 0.7
Compound (SMILES): Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-n4cncn4)c3c2)c1
InChIKey: RSRCBHDMPNBSTN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.35, ALogP 3.54, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): O=C(SCC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: FBBBFEAWYMKPLS-NSOVKSMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 595.76, ALogP 4.21, HBA 7, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): CC(=O)c1cc(-c2coc3cc(-c4ccc(N5CCN(C)CC5)cc4)cnc23)ccn1
InChIKey: VMLFWTDHYNRGTR-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.49, ALogP 4.51, HBA 6, HBD 0, PSA 62.47, QED 0.46
Compound (SMILES): CCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ncnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: LGFIHCKPCBQABH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 577.62, ALogP 7.03, HBA 9, HBD 1, PSA 100.39, QED 0.21
Compound (SMILES): CN(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: AKFCFEYAQGAVDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 484.56, ALogP 2.17, HBA 9, HBD 3, PSA 162.3, QED 0.34
Compound (SMILES): N#Cc1c(-c2c[nH]c3ccccc23)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: XUNJDJYWLQEZOG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.48, ALogP 6.12, HBA 4, HBD 4, PSA 113.83, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Cn2ccnc2)c2cc(C3CC3)oc12
InChIKey: VYVALSSAKIEANV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human N-terminal GST-tagged PDE4D7 (2 to 748 residues) expressed in baculovirus infected Sf9 insect cells using FAM-cyclic-3',5'-AMP as substrate measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.33, ALogP 3.4, HBA 5, HBD 0, PSA 57.26, QED 0.68
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)c(C(C)C)c1
InChIKey: MSFHSRYTYFWKKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.69, ALogP 4.63, HBA 6, HBD 2, PSA 110.16, QED 0.45
Compound (SMILES): COc1ccc(CN2[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c([nH]c4ccccc34)[C@@H]2C2CC2)cc1
InChIKey: BKQWDJKCWYRGBZ-PXJZQJOASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.62, ALogP 4.49, HBA 5, HBD 4, PSA 106.69, QED 0.2
Compound (SMILES): CC(C)(C)C(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)SCCS2)C(C)(C)C
InChIKey: HQZYQLYBVVVROL-XLAORIBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 537.75, ALogP 1.88, HBA 7, HBD 3, PSA 131.4, QED 0.47
Compound (SMILES): CN1CCN(C(c2ccc(F)nc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: SVHKGQDQDUUSAE-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Positive allosteric modulation of EAAT3 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.46, ALogP 1.79, HBA 7, HBD 0, PSA 62.97, QED 0.61
Compound (SMILES): O=C(NO)c1cccc(CN2CCc3c(c4ccccc4n3Cc3ccccc3)C2)c1
InChIKey: MAJCDLNPPOOVPE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 411.51, ALogP 4.37, HBA 4, HBD 2, PSA 57.5, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(CNCCNc2c3c(nc4ccccc24)CCCCC3)cc(C(C)(C)C)c1O
InChIKey: ZQEJEBOCGKSUKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 473.71, ALogP 7.01, HBA 4, HBD 3, PSA 57.18, QED 0.27
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cccc(Cl)c1)C(=O)NCCc1ccccc1
InChIKey: UMCQJTYSBAIMFW-XMHGGMMESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.93, ALogP 3.41, HBA 4, HBD 1, PSA 87.03, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: KPJVSWMSLFZHBU-NLHRSOKXSA-N
Target: Complement C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P01031
Assay: Binding affinity to C5a (unknown origin) assessed as dissociation constant incubated for 1 hr by CD analysis
Measurement: Kd = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 3739.16
Compound (SMILES): O=C(NO)[C@@H](CC1CCN(C(=O)c2ccccc2)CC1)NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
InChIKey: JHBAOENFEKRBLY-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 590.07, ALogP 4.15, HBA 6, HBD 3, PSA 125.04, QED 0.24
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@]2(COC(=O)c3ccc(N(C)C)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIKey: HUMWEFKVZLKCEV-DOSULMPCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 483.61, ALogP 3.94, HBA 7, HBD 1, PSA 93.14, QED 0.59
Compound (SMILES): CCSC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: CSSVXROHQJJHSW-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.63, ALogP 6.12, HBA 4, HBD 1, PSA 33.71, QED 0.36
Compound (SMILES): C/C=C(\C)C(=O)OC[C@]12C(=O)CCC[C@@H]1[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)CC2=O
InChIKey: LZGYWROAVGZDHI-WYMRMTEXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 416.51, ALogP 3.73, HBA 6, HBD 0, PSA 86.74, QED 0.37
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccncc2)c1
InChIKey: OOEILQGJGZJCMK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): COc1nc(NC(=O)Cc2ccc(Cl)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: JLGYDCNWRDGBRF-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.81, ALogP 2.58, HBA 5, HBD 2, PSA 89.55, QED 0.81
Compound (SMILES): CCn1cncc1NC(=O)C1c2cc(Cl)cc(Cl)c2OCC1C
InChIKey: RQJHOJVIVGEDML-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 354.24, ALogP 3.96, HBA 4, HBD 1, PSA 56.15, QED 0.91
Compound (SMILES): COc1cc2c(cc1OCc1ccc(C(=O)Nc3ccccc3N)cc1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: RURFTJVUUIVVFR-XJARVILUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 526.68, ALogP 6.33, HBA 5, HBD 3, PSA 93.81, QED 0.33
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1ccccn1
InChIKey: NMIJKQHSLJULBS-FWDPORAESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-NF608 from rat GluK1
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 317.31, ALogP 0.03, HBA 7, HBD 3, PSA 130.23, QED 0.7
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CC1
InChIKey: RSGZVAZEENOFMP-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 386.42, ALogP 6.37, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=O)NNc4ccc(Br)cc4)ccc3[nH]2)cc1
InChIKey: KLOHMMDAOMRUOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.3, ALogP 5.06, HBA 3, HBD 3, PSA 69.81, QED 0.4
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)N2CC3(CNC3)C2)n2c(=N)n(C(C)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: RHFIFUBUIJKIGL-WOKNPCPGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.66, ALogP 4.36, HBA 5, HBD 2, PSA 66.05, QED 0.42
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)ccc1OCCOc1cccc(OC)c1
InChIKey: OOPNMIIMROVSSZ-JKJUGIAJSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 4.19, HBA 8, HBD 1, PSA 105.8, QED 0.42
Compound (SMILES): c1nc(NC2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1
InChIKey: NUWPHEZZNOUDSP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.49, ALogP 3.05, HBA 6, HBD 2, PSA 75.3, QED 0.69
Compound (SMILES): Cc1cnn(C)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: BLORWMANWPCLSK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.52, ALogP 5.01, HBA 8, HBD 0, PSA 83.42, QED 0.33
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(OC2CCN(C)CC2)nc1
InChIKey: UIXUCUAPLODAJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 523.68, ALogP 4.27, HBA 6, HBD 3, PSA 116.42, QED 0.45
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIKey: IHPPXNPWMOEQRF-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.59, ALogP 5.39, HBA 4, HBD 2, PSA 58.36, QED 0.53
Compound (SMILES): CCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: CDOMZXDJQSLVRW-SWCKNIAISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 261.36, ALogP -0.24, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NTWCDESHQFKUHK-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 516.69, ALogP 5.56, HBA 5, HBD 3, PSA 92.35, QED 0.31
Compound (SMILES): CCOc1ccc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1
InChIKey: GSSWLZJZVSOMRJ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.58, ALogP 5.41, HBA 4, HBD 4, PSA 91.07, QED 0.2