lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CCc2cc(-c3nc4cc(F)c(N5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: LCEOGRIPTKTUOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 407.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 464.55, ALogP 3.65, HBA 6, HBD 2, PSA 82.3, QED 0.43
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: RBWVVJQRRKWYQA-UYRXBGFRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.48, HBA 5, HBD 2, PSA 71.95, QED 0.54
Compound (SMILES): Cc1ccc(CN2CCC[C@H](OCc3ccc(F)c(C)c3)C2)cc1
InChIKey: LFIUGGMRSVGNHY-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 327.44, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(F)c2)ccn1
InChIKey: GRSIRCARZOBGMU-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.45, ALogP 3.99, HBA 4, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)Nc2cccc3cccnc23)cc1
InChIKey: UDGLYSKKNULXQB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.42, ALogP 2.81, HBA 4, HBD 4, PSA 95.15, QED 0.51
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CSc3ncccn3)nc12
InChIKey: ANAUZAZPUGQDNM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.34, ALogP 2.31, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCCC(=O)NO)ccc1Cl
InChIKey: YQMBYLRCFCVVDR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 (379 to 382 residues) using RHKKAcKAc-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 437.97, ALogP 3.85, HBA 5, HBD 3, PSA 90.9, QED 0.17
Compound (SMILES): Cc1c(C(C#N)c2c(F)cccc2F)nc(SC(C)C)[nH]c1=O
InChIKey: HYGDGECYHFFCPW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 to 40 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.38, ALogP 3.51, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): C/C(=C1/N=C(Nc2ccccc2)NC1=O)c1ccc2c(c1)OCO2
InChIKey: XEKHAAGMBNNNBX-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 321.34, ALogP 2.74, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: FVKBMPRUARQTFL-DSYPUSFNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (Ala20 to Asp707 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 704.19, ALogP 1.63, HBA 8, HBD 6, PSA 213.86, QED 0.13
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@@H](C1)C2
InChIKey: VPHLBLQNXMWQOL-PKTZIBPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of recombinant mouse AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 670.18, ALogP 8.18, HBA 5, HBD 3, PSA 95.59, QED 0.16
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1
InChIKey: BLCXDZMASQQXBW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence plate reader
Measurement: IC50 = 342.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 284.31, ALogP 2.08, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)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@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZMHYRFPBRUZUHO-BDEWENLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as increase in beta arrestin-2 recruitment incubated for 1 hr by chemiluminescence based pathHunter assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3281.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WWDUVSWFUPRTGG-OXOGCWQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 2969.59
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: NBYYRZCTOHQDEA-PHLQUYMBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING HAQ variant assessed as dissociation constant by Surface plasmon resonance assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 710.53, ALogP 1.49, HBA 18, HBD 5, PSA 248.73, QED 0.15
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)C(C)C)c3ccccc23)n1
InChIKey: CLMUEOBXJXGCLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 222.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 638.24, ALogP 5.31, HBA 10, HBD 1, PSA 95.83, QED 0.28
Compound (SMILES): O=C(CCCCCCC(=O)N/N=C/c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: BBSLRRWTGBLAON-TURZUDJPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant full length HDAC4 (unknown origin) using fluorophore conjugated substrate by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 4.24, HBA 7, HBD 3, PSA 119.81, QED 0.16
Compound (SMILES): NC(=O)C1CCN(C(=O)Cc2ccc(N(CCCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: KXBVSBOHLCNVAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.57, ALogP 0.24, HBA 10, HBD 4, PSA 190.47, QED 0.32
Compound (SMILES): C[C@H](NC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: APEVIMNVMJPHEE-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 5.64, HBA 5, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C
InChIKey: UNKOKUNFRCIYFW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 391.43, ALogP 4.33, HBA 7, HBD 3, PSA 105.07, QED 0.46
Compound (SMILES): Fc1cc(F)cc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: XVEJCJVWRORYPM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 4.77, HBA 4, HBD 2, PSA 75.18, QED 0.34
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA (unknown origin)
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4c(F)ccc(O)c4CN4C(=O)c5ccccc5C4=O)c3)ccn2)c1
InChIKey: KTEDETIDNJUQIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Time-dependent irreversible inhibition of N-terminal GST-tagged wildtype human EGFR cytoplasmic domain (669 to 1210 residues) extracted from Sf21 insect cells assessed as apparent inactivation constant (Ki) incubated for 240 mins in presence of ATP by fluorescence based analysis
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 769.81, ALogP 7.63, HBA 10, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)nc1
InChIKey: QOUCWMXCPGCHJJ-SAZLYLDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using terfenedine as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.57, ALogP 3.7, HBA 8, HBD 2, PSA 118.92, QED 0.41
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ccn1
InChIKey: PFMMJDPMFCVRCB-IBGZPJMESA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of BIKE (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.73
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)cc(C(=O)NCCOCCOCCOCCC(=O)N2CCC(NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)CC2)c1
InChIKey: DPQKUYBPPCXREN-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant human BRDT-2 (250 to 382 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1375.04
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(OCCCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: UUOFTHKMGQZTCU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal his-tagged human recombinant HDAC8 (142 to 143 residues) expressed in baculovirus in Sf9 insect cells using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 589.71, ALogP 6.62, HBA 9, HBD 2, PSA 122, QED 0.09
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cncc3ccccc23)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: RINFEVYWSYRNHT-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K using Ac-LR-AMC as fluorogenic substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.46, ALogP 5.25, HBA 5, HBD 1, PSA 65.54, QED 0.39
Compound (SMILES): CCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)B(O)O)c1
InChIKey: RQXXOBNVVACHIB-UNMCSNQZSA-N
Target: Proteasome subunit beta type-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99436
Assay: Inhibition of human 20S proteasome beta2 subunit using Ac-RLR-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.32
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCn1cc(CN(C)C)nn1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BKQDZZIFFXVYBH-XJCLVHIMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 372.48, ALogP 1.1, HBA 5, HBD 3, PSA 113.46, QED 0.36
Compound (SMILES): CC(C)c1c(-c2ccncc2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: LZBQEOOGVHEDRW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 319.45, ALogP 4.82, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(C(C)(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JVXGEBRJMNHODI-CVNFAVJWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 524.62, ALogP 2.29, HBA 10, HBD 4, PSA 143.65, QED 0.37
Compound (SMILES): Fc1cccc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)c1
InChIKey: RUPTUEPITWFDIS-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.41, ALogP 3.65, HBA 4, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): COCC(=O)Nc1cc2cccccc-2c1
InChIKey: KGZOGZGPAMDPCN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.25, ALogP 2.38, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Binding affinity to BMX (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCCC(=O)NO)n3)c2n1
InChIKey: RQDWUHDIGLJGCG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3AR incubated for 60 mins by scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 2.95, HBA 10, HBD 3, PSA 154.21, QED 0.18
Compound (SMILES): Fc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: LMHKCNROBSSABU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 4.44, HBA 4, HBD 2, PSA 75.18, QED 0.39
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: WWBAAJGNNHHVBK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Fluorescence Anisotropy Binding Assay: PARP3: Recombinant full length PARP3 protein was diluted to 100 nM with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl and incubated for four hours with an equivalent volume of 6 nM fluorescent probe diluted with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl. The final DMSO concentration of the probe was kept below 1% (v/v).
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(C)=O)cc1
InChIKey: WVSZQHAMBUUAOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his-tagged human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 291.4, ALogP 2.14, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): C[C@@H]1CCCC[C@@H]1n1c(-c2ccc(/C=C(\C#N)C(=O)N(C)C)o2)nc2cnc3[nH]ccc3c21
InChIKey: LVVYJCDRPPCFEQ-LXKDNNOJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) in presence of ATP by radiometric assay
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.52, ALogP 4.92, HBA 6, HBD 1, PSA 103.74, QED 0.36
Compound (SMILES): CC(C)n1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: KULPPFCRBINTBS-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) in presence of high ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.53, ALogP 3.92, HBA 8, HBD 3, PSA 107.78, QED 0.38
Compound (SMILES): O=C1NC(c2c(F)cccc2Cl)Nc2ccccc21
InChIKey: DUZLGCVFNSELGL-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to N-terminal His-TEV-tagged human SMARCA4 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 142000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 276.7, ALogP 3.33, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: JWCRFDJCAWSIKY-ZACQAIPSSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (1 mM 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 1 mM 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 2.27, HBA 9, HBD 2, PSA 115.4, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCC3)cc2C)C1
InChIKey: JRDCMCGXAMAUNZ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.63, ALogP 4.52, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1O
InChIKey: BLHXTUCOFJOMCR-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 281.36, ALogP 2.28, HBA 5, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccncc4)c(C)c3c2)CC1
InChIKey: ZBGVVAPPHFFRLH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCCCCCCCCN)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYISACLCJAQEKX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 369.54, ALogP 1.69, HBA 5, HBD 4, PSA 131.31, QED 0.25
Compound (SMILES): Brc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: WJXHRFTUOOARPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.42, ALogP 5.25, HBA 4, HBD 2, PSA 75.18, QED 0.3
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-n4cnc(C)c4)c3)c(C)n2)c(=O)[nH]1
InChIKey: GGKMTJKMGZTJPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 403.45, ALogP 3.25, HBA 8, HBD 2, PSA 110.61, QED 0.51
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc4c3OCCO4)CC2)nc2ccccn12
InChIKey: MCEZEYQBZANHFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human full length 5HT7BR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.54, ALogP 2.65, HBA 8, HBD 0, PSA 64.24, QED 0.51
Compound (SMILES): OCCCN1CCCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIKey: ONAFBVDWEXCSIP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 375.43, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1
InChIKey: JJPWKYIZLQQUOF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.52, ALogP 3.45, HBA 7, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccccc2O)cc1
InChIKey: MOSYWKMFSSCRBJ-CXUHLZMHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.34, ALogP 0.8, HBA 5, HBD 3, PSA 121.85, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)cc1N1CCNCC1
InChIKey: CLJDTPHSRUGUPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition and measured after 45 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.91, ALogP 3.89, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): COc1cc(Nc2nc(CNCC3CCN(C)CC3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: BEEPNOPDXUGEBT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 516.65, ALogP 4.83, HBA 8, HBD 3, PSA 96.56, QED 0.28
Compound (SMILES): O=C(c1ccccc1F)N1CCN(Cc2c(-c3ccc(Br)cc3)nc3ccccn23)CC1
InChIKey: NABAWQRCDXXOMF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition In Vito Assay: The investigations on the inhibition of the recombinant TASK-1 and TASK-3 channels were carried out using stably transfected CHO cells. Here, the compounds according to the invention were tested with administration of 40 mM of potassium chloride in the presence of a voltage-sensitive dye for high-throughput screening of potassium channel from Molecular Devices FLIPR Application Note: Measuring membrane potential using the FLIPR membrane potential assay kit on Fluorometric Imaging Plate Reader (FLIPR) systems. The activity of the test substances was determined as their ability to inhibit a depolarization induced in the recombinant cells by 40 mM potassium chloride.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 493.38, ALogP 4.86, HBA 4, HBD 0, PSA 40.85, QED 0.41
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DTYUAFQIQYXAKJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal GST-fusion-tagged human HDAC2 (1 to 488 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate incubated for 2 hrs by Multimode microplate reader analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 636.72, ALogP 3.15, HBA 11, HBD 4, PSA 174.26, QED 0.15
Compound (SMILES): CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIKey: NNGVMERLTTVLQP-UKPAFZAXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 623.74, ALogP 4.65, HBA 10, HBD 1, PSA 129.43, QED 0.23
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3nc(-c4cnn(C)c4)cnc3c2)c1
InChIKey: YYMGAHUGGLEVAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of N-terminal GST tagged recombinant human FGFR2 (400 to 821 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 446.56, ALogP 4.18, HBA 8, HBD 1, PSA 77.33, QED 0.41
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccc(Cl)cc5)CC4)C3)c2cc1OC
InChIKey: OKDBVFUGMDQFGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in U2OS cells assessed as beta-arrestin recruitment incubated for 5 hrs by Tango assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 468, ALogP 3.95, HBA 7, HBD 0, PSA 53.96, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccc(OCC)cc2)CC1
InChIKey: QPFJLWMNMJKMBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of GST-tagged human KDM2B (604 to 660 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 303.36, ALogP 2.22, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)cc2F)ccn1
InChIKey: KCBBDWLXBHSCCC-AWEZNQCLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 363.41, ALogP 3.74, HBA 4, HBD 2, PSA 77.24, QED 0.79
Compound (SMILES): COc1cc(Nc2nc(CNCc3cccnc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: KETNTKCUALKWED-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 496.57, ALogP 5.08, HBA 8, HBD 3, PSA 106.21, QED 0.25
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: AWROBCBHWLXJPJ-GTNSWQLSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 581.58, ALogP 1.76, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): COc1ccccc1OCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XNPKKTJJUINFAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 4402 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.49, ALogP 3.09, HBA 8, HBD 4, PSA 123, QED 0.29
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: KUQLTAUECPDOLQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to human KIT
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 361.45, ALogP 2.92, HBA 7, HBD 1, PSA 68.68, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[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(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: YRVFAUCCQHZMRS-BDEWENLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as increase in beta arrestin-2 recruitment incubated for 1 hr by chemiluminescence based pathHunter assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 3281.68
Compound (SMILES): Nc1nc(NCCCCN2CCN(c3ccccc3)CC2)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: ZIFFFWPXBIDEFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.64, ALogP 3.6, HBA 8, HBD 4, PSA 111.02, QED 0.24
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: AZQWPLHVNKYOAS-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.52, ALogP 5.62, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): O=C(Nc1ccc(CCN2CCOCC2)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: XFURMSAITSZFAY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 0.625 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.98, ALogP 4.17, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): CCn1cc(-c2cc(Oc3ccc(-c4cnc(NC(C)C)[nH]c4=O)nc3C)ccn2)cn1
InChIKey: UECQTNRFEUFIHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 431.5, ALogP 4.03, HBA 8, HBD 2, PSA 110.61, QED 0.45
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: KMTQIUYZKFIUIV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal his-tagged human recombinant HDAC8 (142 to 143 residues) expressed in baculovirus in Sf9 insect cells using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 513.57, ALogP 4.07, HBA 9, HBD 3, PSA 136.08, QED 0.14
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl
InChIKey: FCLOIQHNUARDSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 in human HEK293 cells transfected with JNK3-NanoLuc fusion vector measured after 1 hr by NanoBRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.94, ALogP 3.39, HBA 7, HBD 4, PSA 94.21, QED 0.47
Compound (SMILES): Cc1nc(-c2cnc(N3CCCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: UHWRZSFKINYFKS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 443.51, ALogP 3.72, HBA 8, HBD 1, PSA 101.82, QED 0.5
Compound (SMILES): O=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(-c2ccccc2)cc1
InChIKey: GPXQUPCJIJBXHJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of diABZI-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by diABZI addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.5, ALogP 5.25, HBA 4, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(-c4ccsc4)c3)ncc2Cl)c1
InChIKey: OSDVAFDKKPSJHP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant Cathepsin B using Z-Leu-Arg-AMC as substrate pretreated for 60 mins followed by substrate addition and incubated for 30 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.89, ALogP 7.36, HBA 5, HBD 2, PSA 49.84, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using cocktail of isoform-specific probe substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): CC1(NCc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: CJJLAWVMRURPRM-SDNWHVSQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant his-tagged human HDAC3 using Ac-LeuGlyLys (Ac) AMC substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 660.61, ALogP 5.63, HBA 8, HBD 5, PSA 145.5, QED 0.08
Compound (SMILES): CSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: BULDSMXGVHSVEQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescent-labeled BID-BH3 peptide from human BCL-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant by fluorescence polarization-based competitive binding assay
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 359.5, ALogP 5.79, HBA 3, HBD 2, PSA 40.71, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: KYMVFHAFTDDWKW-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 366.47, ALogP 3.72, HBA 5, HBD 2, PSA 101.03, QED 0.78
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: RBWVVJQRRKWYQA-UYRXBGFRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 391.47, ALogP 4.48, HBA 5, HBD 2, PSA 71.95, QED 0.54
Compound (SMILES): Cc1ccc(CN2CCC[C@H](OCc3ccc(F)c(C)c3)C2)cc1
InChIKey: LFIUGGMRSVGNHY-FQEVSTJZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 327.44, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(F)c2)ccn1
InChIKey: GRSIRCARZOBGMU-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.45, ALogP 3.99, HBA 4, HBD 2, PSA 77.24, QED 0.78