lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1/C=C1\CCCN(Cc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C1=O
InChIKey: VYIWOEJXQVTDQP-PXLXIMEGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 2449 nM (pChEMBL 5.610000133514404)
Descriptors: MW 443.52, ALogP 5.17, HBA 3, HBD 2, PSA 75.43, QED 0.42
Compound (SMILES): [2H]c1nnn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)c1[2H]
InChIKey: XVFXHCLMGYJAQI-NMQOAUCRSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 282.05, ALogP 3.59, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(NNC(=O)Nc3cc(Cl)nc(OC)c3)nc3c2cnn3C)cc1
InChIKey: ZDGRRKMOCNKALO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.89, ALogP 3.85, HBA 8, HBD 3, PSA 115.22, QED 0.3
Compound (SMILES): O=c1oc2cc(-c3cnc4[nH]ccc4c3)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIKey: HMZHDKUHAWNPGJ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.37, ALogP 5.08, HBA 5, HBD 1, PSA 73.05, QED 0.44
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)O[C@H](C)[C@H](NC(C)=O)C(=O)O)c1
InChIKey: KEKICUYOVLIQQT-OKEQGEBHSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 616.69, ALogP 4.12, HBA 8, HBD 5, PSA 180.72, QED 0.08
Compound (SMILES): COc1ccc2ncc(F)c(C#CCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: NVTFDVCDEYDKOF-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.61, ALogP 3.66, HBA 7, HBD 1, PSA 65.9, QED 0.4
Compound (SMILES): CCOC(CCCOc1cc2c(c3c1[C@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O)OCC
InChIKey: CSGUUCDKNVQARU-RRPNLBNLSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 706.92, ALogP 8.43, HBA 9, HBD 0, PSA 114.43, QED 0.13
Compound (SMILES): CCCN(CCCCOCCOCCOCCOCCOCC(=O)N[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: KBDZFZJFGKYVBZ-RBILXPFJSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1075.26
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCOCC2)n1
InChIKey: LAFBYWFEZKXFIX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.26, ALogP 3.87, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): Brc1cnc2nn[nH]c2c1
InChIKey: YKWWQNVTTSHHGH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 533000 nM (pChEMBL 3.2699999809265137)
Descriptors: MW 199.01, ALogP 1.12, HBA 3, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): Cc1cn(CCC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: XQRYJFBBEGHCDR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.76, ALogP 2.55, HBA 7, HBD 0, PSA 80.91, QED 0.69
Compound (SMILES): C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3[C@@H]1CN=C(CC(C)C)C=C1C
InChIKey: FHOKFOHRQUSPMF-NLWGTHIKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 520.66, ALogP 4.42, HBA 6, HBD 3, PSA 115.79, QED 0.47
Compound (SMILES): Cc1cccc2cc(/C=C\c3cccc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc12
InChIKey: SCZCXRALQSSFPY-KTKRTIGZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 544.62, ALogP 6.73, HBA 4, HBD 1, PSA 48.47, QED 0.29
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc(C5CC5)[nH]4)oc23)c1
InChIKey: GKHSGSHNAVQNFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 566.59, ALogP 5.9, HBA 7, HBD 2, PSA 119.22, QED 0.24
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: OGZXYCNHEQYWLR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 288.18, ALogP 2.17, HBA 5, HBD 2, PSA 84.58, QED 0.9
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)c2ccc(C)cc2)C(=O)O)c1
InChIKey: KLIGFZBOUZXBPW-VEEOACQBSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Partial agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 678.76, ALogP 5.33, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCNCCCCNC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
InChIKey: JKLOCTWQVRMKBP-FWRNGJKFSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CYP46A1 (unknown origin)
Measurement: Ki = 258.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 633.7, ALogP -0.38, HBA 12, HBD 10, PSA 230.3, QED 0.06
Compound (SMILES): O=C(O)CC[C@H](NC(=O)C1CCCN(S(=O)(=O)c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)C1)C(=O)O
InChIKey: OEXQBYGKYFTFIN-INSVYWFGSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 560.54, ALogP 0.71, HBA 9, HBD 5, PSA 215.68, QED 0.24
Compound (SMILES): CCCN1CCN(c2ccc(C3CCCCN3C(=O)OCc3ccccc3)cc2)CC1
InChIKey: PDTJVMCRGPIXPC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 421.59, ALogP 5.08, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3cn(C)nn3)c2)c1
InChIKey: ZESJVQYWCZXRPG-AFESJLNVSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 538.65, ALogP 5.43, HBA 7, HBD 1, PSA 106.14, QED 0.32
Compound (SMILES): CC(C)c1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: SELLQIPQHMKOFY-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 533.76, ALogP 5.82, HBA 5, HBD 2, PSA 79.26, QED 0.38
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@@H](N)C(=O)O)c1
InChIKey: TWRQLJUTKHZFPT-ISKFKSNPSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 560.63, ALogP 3.55, HBA 8, HBD 5, PSA 177.64, QED 0.1
Compound (SMILES): CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(O)c(Cl)c4)c4ccccc43)cn12
InChIKey: RICCKZLKSHZYDD-AHKZPQOWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 614.15, ALogP 7.47, HBA 8, HBD 3, PSA 118.6, QED 0.18
Compound (SMILES): O=C(Nc1ccn(-c2ncns2)n1)C1(c2ccccc2F)CC1
InChIKey: VCFJBQXRKJQAKI-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.36, ALogP 2.53, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](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@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: MCPSYHVYAXDOAF-SLSRAAKCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 3841.3
Compound (SMILES): COC(=O)CCc1nc2ccc(Cl)cc2[nH]c1=O
InChIKey: WDVYDNPRDDGSIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 266.68, ALogP 1.68, HBA 4, HBD 1, PSA 72.05, QED 0.86
Compound (SMILES): O=C1N(CCCCCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: YMBVCRHQFUEMEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 596.69, ALogP 5.68, HBA 4, HBD 4, PSA 112.66, QED 0.17
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(C(C)C)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: FCJBTZIGPFCDBX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 552.63, ALogP 4.45, HBA 8, HBD 1, PSA 83.06, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)nc1)nn2C1CCCN(C(=O)CCl)C1
InChIKey: PDYIVPRSFFISEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 40 mins in the presence of ATP by scintillation based radiometric protein kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.93, ALogP 3.67, HBA 8, HBD 1, PSA 112.05, QED 0.45
Compound (SMILES): O=C(O)c1cnn(-c2cccc([C@@H]3CCC[C@H](C(=O)N4CCCCC4)C3)c2)c1C1CC1
InChIKey: KFMAODZLDUERIC-QUCCMNQESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 421.54, ALogP 4.73, HBA 4, HBD 1, PSA 75.43, QED 0.76
Compound (SMILES): Br.COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(C)C2
InChIKey: QORVDGQLPPAFRS-SKUTZOOXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): COc1ccc(CN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)CCCCCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN=[N+]=[N-])cc1OC
InChIKey: WSRZTFANDJENBX-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1059.19
Compound (SMILES): CC1(C)COc2cc(F)ccc2C1=O
InChIKey: ZQTGKESVCYNRQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.21, ALogP 2.43, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNC(=O)c2ccc(C(=O)O)cc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: XHTQFHABLLMSJN-CBWRIEIJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 768.64, ALogP 7.54, HBA 6, HBD 5, PSA 154.06, QED 0.1
Compound (SMILES): C=Cc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1
InChIKey: ZKAMFJFYJMKGRV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 4.93, HBA 4, HBD 1, PSA 42.99, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CFTCPJRBKNSDMB-NXINGILCSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1688.06
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCOCCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: VLYMRIROHVATMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1482.57
Compound (SMILES): Fc1cc(COC2CCN(Cc3ncc4ccccn34)CC2)ccc1Cl
InChIKey: ZUMBSOUAZGHFML-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.86, ALogP 4.31, HBA 4, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: DRMVBMUIVSMMSH-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 2.36, HBA 5, HBD 3, PSA 85.16, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(CNc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: RWYLAESYOQQVDV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.9, ALogP 6.63, HBA 6, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): CCCCCc1nc(C2CCN(CCCCc3cn(CCC)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: XXVIDOPIJOHLOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 45.83 nM (pChEMBL 7.340000152587891)
Descriptors: MW 662.32, ALogP 10.49, HBA 6, HBD 0, PSA 59.01, QED 0.1
Compound (SMILES): COC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: QEHLIVYTSIQCOG-IECKCJDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Z-LRGG-AMC/Z-RLRGG-AMC as substrate preincubated for 30 mins by enzymatic assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 473.53, ALogP 3.14, HBA 5, HBD 3, PSA 113.6, QED 0.26
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
InChIKey: KBONDQAPWGZRSW-XZKAXSOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPDPE from human KOR expressed in HEK293 cell membrane
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.55, ALogP 2.7, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Cl)c3)ccc21
InChIKey: PVOBYGZZJBTECM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 364.81, ALogP 2.13, HBA 5, HBD 2, PSA 107.08, QED 0.69
Compound (SMILES): CC(=O)NNC(=O)c1csc2ncc(-c3ccc(Br)cc3)n12
InChIKey: OJCVSCAUEKBQAE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human HER2 incubated for 40 to 45 mins and measured after 15 mins by Kinase-Glo Max assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 379.24, ALogP 2.61, HBA 5, HBD 2, PSA 75.5, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SKYWZJSPKJHTND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: YGICGPIICUVLIA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 616.74, ALogP 6.57, HBA 9, HBD 3, PSA 141.87, QED 0.08
Compound (SMILES): C/C=C/Oc1cc(C=O)ccc1O
InChIKey: FOWKSDDWCJSRKZ-GORDUTHDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus (A/Guangdong/03/2009(H1N1)) neuraminidase using 4-MUNANA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 178.19, ALogP 2.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Cc1ncsc1CCOc1ccc(-c2ccn[nH]2)cc1
InChIKey: QVEFQEQVSXFMCV-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 285.37, ALogP 3.46, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CN1C(=O)N(CC(F)(F)F)C(c2ccc(OCCN3CCN(CC(F)(F)F)CC3)cc2)C2=C1c1ccccc1C2=O
InChIKey: LHOQZUMAOUZUNT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.55, ALogP 4.82, HBA 5, HBD 0, PSA 56.33, QED 0.44
Compound (SMILES): Oc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: OPQFTGVOPCGONK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 226.24, ALogP 2.41, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccccc1N3
InChIKey: BWRNJLCKNKEQNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 1874.3 nM (pChEMBL 5.730000019073486)
Descriptors: MW 397.43, ALogP 3.19, HBA 8, HBD 1, PSA 83.96, QED 0.67
Compound (SMILES): CSc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1
InChIKey: RJLXKYZJZGKCIP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 307.43, ALogP 3.67, HBA 6, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)C
InChIKey: QTHGVXWBMQNWSU-CXZWWHDOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 ( Ile34 to Cys660 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 769.24, ALogP 1.52, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(C)c(C(=O)Nc4cnc(Nc5cccc(N)c5)nc4)c3)ccc2c1
InChIKey: YEVYGRCYEKDRGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 518.58, ALogP 5.78, HBA 7, HBD 4, PSA 131.26, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)C)CC3)c2)c(OC)c1
InChIKey: HFNBDSZCUXAFFG-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 650.8, ALogP 3.24, HBA 7, HBD 5, PSA 175.94, QED 0.15
Compound (SMILES): CC(C)n1nc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: MFGMQQCDSOIRGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.53, ALogP 2.64, HBA 6, HBD 1, PSA 87.12, QED 0.68
Compound (SMILES): Fc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: QGPRZCYUUMZMHO-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.54, ALogP 4.22, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccccc1)C2)c1ccccc1
InChIKey: IVBOAHALWBGVEJ-IQDHUJFCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 319.45, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@@H](CO)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: WAMJDHFDXROKDA-SZNDQCEHSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 582.99, ALogP 4.4, HBA 9, HBD 3, PSA 104.54, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1C(F)(F)F
InChIKey: GRVDCOBJGNUNNX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.44, ALogP 3.52, HBA 4, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): Cc1cc(-c2cc(Cl)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: XWZJJCICBZFART-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 333.86, ALogP 4.25, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)n1
InChIKey: ZHVULIIPYBZWKD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor measured by radioligand-based affinity assay
Measurement: Ki = 322.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 451.47, ALogP 2.98, HBA 12, HBD 4, PSA 177.9, QED 0.23
Compound (SMILES): COc1ccc(CN(C(=O)c2ccco2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: CBBQILLVJFEDGF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.54, ALogP 4.64, HBA 4, HBD 0, PSA 45.92, QED 0.53
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3nccs3)cnc21
InChIKey: JCFWZNDGAJNQKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.43, ALogP 2.55, HBA 8, HBD 3, PSA 132.94, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIKey: QUXWMXHXYXTBRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to 369 residues) transfected in HEK293T cells using NanoBRET NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 429.48, ALogP 3.15, HBA 7, HBD 2, PSA 89.78, QED 0.52
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: KJLQZKUKATZVAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 429.56, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(F)c4)c3)c2c1
InChIKey: CWFVSHJUGHKLMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant using GGMEDIYFEFMGG as substrate in presence of ATP by radiometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.48, ALogP 5.64, HBA 5, HBD 2, PSA 71.84, QED 0.34
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](NC(=O)c4ccc(C(F)(F)F)cc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: LPJFOYUXGSRSAK-VEABSNGSSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 511.38, ALogP -1.09, HBA 6, HBD 9, PSA 176.82, QED 0.18
Compound (SMILES): O=C(CNc1ccccc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: FBWYJLAERONWML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 14060 nM (pChEMBL 4.849999904632568)
Descriptors: MW 546.51, ALogP 6.49, HBA 8, HBD 3, PSA 114.2, QED 0.19
Compound (SMILES): O=C(/C=C/c1csc(Br)n1)NO
InChIKey: NJCGMBWXZHLNNO-OWOJBTEDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC6 expressed inSf9 insect cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 249.09, ALogP 1.42, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([Si](C)(C)CCCCCC)cc1O
InChIKey: NXDNFWWIQWANPZ-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 386.65
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C(=O)O)cc1
InChIKey: ZUJVUTHFABRAQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to recombinant human N-terminal MBP tagged/C-terminal His-tagged human PLK3-PBD (335 to 646 residue) expressed in Escherichia coli expression system using GPLATS[pT]PKNG as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 421.46, ALogP 6.56, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccccc1O
InChIKey: BIDCKWXDZHBBDY-XBJMDHIQSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 531.61, ALogP 0.99, HBA 9, HBD 6, PSA 180.44, QED 0.19
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(OC(C)C)c(Cl)c4)nn3)cc2)C1
InChIKey: DMHICRYGYVMDJG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.93, ALogP 3.98, HBA 7, HBD 0, PSA 69.48, QED 0.52
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)nc1
InChIKey: JDUUUKXVZOZLSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 443.51, ALogP 5.62, HBA 6, HBD 1, PSA 96.07, QED 0.38
Compound (SMILES): NOCc1cccc(N2CCCC2)c1
InChIKey: DNNKXOBZWSWOTA-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 192.26, ALogP 1.68, HBA 3, HBD 1, PSA 38.49, QED 0.74
Compound (SMILES): O=C(CCCCCCOc1cccc(-c2nnc(-c3ccccc3Cl)s2)c1)NO
InChIKey: MTPYRVFUVRMYHV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.94, ALogP 5.36, HBA 6, HBD 2, PSA 84.34, QED 0.26
Compound (SMILES): CC(CNC(=O)/N=C(\N)NCCCc1nnc(N)s1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOHHJMBZWYLOK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 367.52, ALogP 1.88, HBA 5, HBD 4, PSA 131.31, QED 0.33
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2ccc(F)cc2)CC1
InChIKey: NKVXNTIPFFSDSB-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OCC(=O)N2c1ccc(F)cc1
InChIKey: KWOXPTDTALDXPN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.34, ALogP 2.25, HBA 4, HBD 1, PSA 75.71, QED 0.93
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C5CCCC5)CC4)cc3n2)cc1
InChIKey: DAYHDYFYSKXIRP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.5, ALogP 4.07, HBA 5, HBD 0, PSA 33.01, QED 0.69
Compound (SMILES): COCC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: KCDXXXPORYWJAK-ZACQAIPSSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (100 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 100 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.59, ALogP 1.29, HBA 9, HBD 2, PSA 115.4, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(CN)cc3)c2)CC1
InChIKey: NRDYOFCOCNOBNA-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 633.82, ALogP 3.07, HBA 6, HBD 6, PSA 183.5, QED 0.15
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: ARAGAGXUWLVCPT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 591.73, ALogP 5.32, HBA 9, HBD 0, PSA 132.29, QED 0.34
Compound (SMILES): NNC(=O)c1csc2nc(CN3CCOCC3)c(-c3ccc(Br)cc3)n12
InChIKey: TXZRYLZHQIMGPZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human HER2 incubated for 40 to 45 mins and measured after 15 mins by Kinase-Glo Max assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.34, ALogP 2.26, HBA 7, HBD 2, PSA 84.89, QED 0.37
Compound (SMILES): Fc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: LTZBIXNEMCGPQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.76, ALogP 4.2, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC2CCC2)CC1=O
InChIKey: OMASIJQDYFZKAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of pBTK in human whole blood
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 445.57, ALogP 3.37, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): Nc1nc(C(=O)Nc2cccnc2)cn2c1nc1ccccc12
InChIKey: PPEFRSWUZNIXOL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 108.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.31, ALogP 2.11, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)O)c3)nn2)cc1
InChIKey: IEQRLIKEMUPGKV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to Sirt5 in human MCF7 cell lysate by pull down assay based LC-MS/MS analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.36, ALogP 1.54, HBA 7, HBD 4, PSA 154.64, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c2ccccc2c1=O
InChIKey: LFGZKCYBINPOTA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 176.17, ALogP 0.23, HBA 3, HBD 1, PSA 54.86, QED 0.62
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(F)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: WRCUBGDUZZZYTJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 518.38, ALogP 6.89, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: XJHSMQIHXBJEEW-VVWMOPMMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 547.7, ALogP 0.5, HBA 6, HBD 4, PSA 167.77, QED 0.31
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(NC(C)=O)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: ACIBBJLXURJPAB-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.62, ALogP 4.67, HBA 7, HBD 2, PSA 96.69, QED 0.27
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl
InChIKey: PWWAHLKXBBYGEW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 520, ALogP 3.89, HBA 8, HBD 5, PSA 139.96, QED 0.24
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4cccc5ccccc45)CC3)c2cc1OC
InChIKey: HVCMETJEVAIXSI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 528.7, ALogP 5.24, HBA 8, HBD 2, PSA 74.78, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC2=CC=CC3=[N+]4[N+](=Cc5cc6ccccc6n5[B-]4(F)F)[B-](F)(F)N23)CC1
InChIKey: SHKMYWRRXARHJG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 593.25
Compound (SMILES): O=C1NC(c2c(F)cccc2Cl)Nc2cccc(Cl)c21
InChIKey: LRNRPLFSBRYMGJ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His-TEV-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 311.14, ALogP 3.99, HBA 2, HBD 2, PSA 41.13, QED 0.84