lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
InChIKey: QLROSWPKSBORFJ-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 2600000 nM (pChEMBL 2.5799999237060547)
Descriptors: MW 244.25, ALogP -0.83, HBA 4, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C(C)C)[C@H]12
InChIKey: SKAOENNHESXSCC-SVAVSBTGSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 332.4, ALogP 2.45, HBA 5, HBD 0, PSA 69.67, QED 0.57
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O
InChIKey: FXUAIOOAOAVCGD-WCTZXXKLSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LNZ308 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 173.21, ALogP -1.45, HBA 4, HBD 3, PSA 63.93, QED 0.42
Compound (SMILES): CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: OJXNTDHQQMJPKJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 425.49, ALogP 2.82, HBA 9, HBD 2, PSA 135.47, QED 0.39
Compound (SMILES): COc1ccc(OCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: DANSKWKWCHMDDE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 411.46, ALogP 2.73, HBA 8, HBD 3, PSA 146.47, QED 0.45
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC2CC2)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: TUXKHWZQVHUZLX-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.59, ALogP 6.24, HBA 5, HBD 1, PSA 81.67, QED 0.36
Compound (SMILES): OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: AAYPLLWGPJQWCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C
InChIKey: NEIIKBWBBCJSQU-HESYKRBGSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 17710 nM (pChEMBL 4.75)
Descriptors: MW 306.36, ALogP 1.9, HBA 5, HBD 0, PSA 69.67, QED 0.69
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: SPIBJDVGRFDGQS-OXIQGZBJSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Inhibition of [3H]-KA binding to iontropic glutamate receptor 5
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 342.4, ALogP 1.51, HBA 6, HBD 4, PSA 115.82, QED 0.67
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1CC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: UVINFDHZYLCVTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.58, ALogP 6.72, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: FGBRLIYQKRWOSO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.54, ALogP 3.6, HBA 9, HBD 2, PSA 135.47, QED 0.33
Compound (SMILES): CCCc1cc(C(=O)C(C)(C)C)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: VTJDALXGXIUZSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.53, ALogP 6.03, HBA 3, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIKey: VWWGEKCAPBMIFE-SRVKXCTJSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 411.62, ALogP 0.63, HBA 7, HBD 4, PSA 121.52, QED 0.33
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: WUBUIKIFZDDYMQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 405.46, ALogP 2.7, HBA 7, HBD 3, PSA 137.24, QED 0.42
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: QKVHGMOFMMASRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of isolated human BuChE
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 502.61, ALogP 6.13, HBA 6, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): COc1ccc(C#CCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: HACRWTCDRTUFGC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 391.43, ALogP 2.31, HBA 7, HBD 3, PSA 137.24, QED 0.56
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)NC(C)C)cc1
InChIKey: RBHQGEWNBVFZRU-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.85, ALogP 3.96, HBA 5, HBD 4, PSA 107.47, QED 0.52
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: BLBKQSCECDPYAW-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.55, ALogP 6.51, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): CCCc1c(O[C@H](C(=O)O)c2ccc(C(C)C)cc2)c(Cl)cc2c1oc(=O)n2CC
InChIKey: NIUAMYAEHXOIEB-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 431.92, ALogP 5.55, HBA 5, HBD 1, PSA 81.67, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: SSLGSUIQZJQFAC-LRDDRELGSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 1.81, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): Oc1nc2c(c3ccccc13)Cc1ccc(F)cc1-2
InChIKey: JDHAGQFOPJNKLS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 251.26, ALogP 3.65, HBA 2, HBD 1, PSA 33.12, QED 0.52
Compound (SMILES): Oc1nc2c(c3ccccc13)Cc1cc(F)ccc1-2
InChIKey: YZRNXEMHDKXRRA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 251.26, ALogP 3.65, HBA 2, HBD 1, PSA 33.12, QED 0.52
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(COCc4ccccc4)C3)c[nH]c21
InChIKey: WMRDIPXGTRJGIU-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.44, ALogP 1.44, HBA 6, HBD 4, PSA 98.9, QED 0.63
Compound (SMILES): CCCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: XYBMWPVGMYNSHV-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.37, ALogP 1.02, HBA 5, HBD 4, PSA 89.67, QED 0.66
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: TWGNTRGLYZCJJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 544.53, ALogP 5.57, HBA 6, HBD 3, PSA 85.42, QED 0.34
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCO)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: QOTKZBTTZSPMNH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 454.53, ALogP 3.42, HBA 8, HBD 4, PSA 130.52, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JMYRLNQOPYOOPO-APTPAJQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 2.93, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CN(C)C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MPWARFWLVHUZKA-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.47, ALogP 3.04, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CCN(CC)CCCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: SDTAEHMYBHWTDK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 536.72, ALogP 6.16, HBA 7, HBD 3, PSA 100.64, QED 0.23
Compound (SMILES): CC(C)N(C#N)NC(=O)O[C@@H](C)CC1CCCCC1
InChIKey: YCYQOGPWUSMXGX-LBPRGKRZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition constant against human cathepsin B in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 267.37, ALogP 3.18, HBA 4, HBD 1, PSA 65.36, QED 0.47
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N
InChIKey: YWXWRCMYHIYBSJ-JTQLQIEISA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition constant against human cathepsin H using L-Arg-b-naphthalamide
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 239.32, ALogP 2.4, HBA 4, HBD 1, PSA 65.36, QED 0.46
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QJDNHGXNNRLIGA-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 462.68, ALogP 7.68, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSc4cccc(Cl)c4)C3)c[nH]c21
InChIKey: AJIYTACJJDEROQ-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 391.93, ALogP 2.66, HBA 6, HBD 4, PSA 89.67, QED 0.59
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: FQQPROZCOUSSJP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.63, ALogP 2.9, HBA 9, HBD 3, PSA 116.77, QED 0.36
Compound (SMILES): CN1CCN(CCCNc2cc3nc(N)c(-c4ccccc4)cc3cn2)CC1
InChIKey: MMUWCCHKZMSZJM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 376.51, ALogP 2.93, HBA 6, HBD 2, PSA 70.31, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: XGQMGATWCLOGLI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 543.67, ALogP 6.51, HBA 7, HBD 3, PSA 106.63, QED 0.19
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JTQBYBYXFBNKGQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 557.7, ALogP 6.9, HBA 7, HBD 3, PSA 106.63, QED 0.16
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)CN(C)C#N
InChIKey: CMHPXDDIIUHYPB-NSHDSACASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition constant against human cathepsin B in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 238.33, ALogP 2.3, HBA 4, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSC4CCCCC4)C3)c[nH]c21
InChIKey: LZLVASUZAHQVLG-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 363.53, ALogP 2.28, HBA 6, HBD 4, PSA 89.67, QED 0.64
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C4CCCCC4)cn32)n(Cc2ccccc2)c1=O
InChIKey: FSHOAOFFSOLCBW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.65, HBA 6, HBD 1, PSA 77.09, QED 0.55
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: COCFMPNTSPMSOU-GGWOSOGESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against integration of HIV-1 Integrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.49, ALogP 1.95, HBA 10, HBD 4, PSA 167.66, QED 0.42
Compound (SMILES): O=S(=O)(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)CS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: QPOZQHWLJMICOO-NBHCHVEOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 772.94, ALogP 9.43, HBA 8, HBD 0, PSA 105.2, QED 0.09
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NCCCN4CCN(C)CC4)c(-c4ccccc4)cc3cn2)CC1
InChIKey: FYWYYGLUFUROPO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 516.74, ALogP 3.4, HBA 8, HBD 2, PSA 62.8, QED 0.38
Compound (SMILES): CCSCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: DVAIYDBZIQUZHO-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 309.44, ALogP 0.97, HBA 6, HBD 4, PSA 89.67, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C(C)C)cn32)n(Cc2ccccc2)c1=O
InChIKey: ASWLMOCIKJHRAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.72, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): COc1ccc(CCNc2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)cc1
InChIKey: GQFFXJQPXNHYKQ-HEHNFIMWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 401.5, ALogP 4.55, HBA 7, HBD 2, PSA 82.86, QED 0.59
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CN1CCCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: KQNOJHFPNBTRAQ-RGRVRPFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 413.51, ALogP 3.57, HBA 3, HBD 1, PSA 49.57, QED 0.79
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: KZMWAICISUWYLE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 507.64, ALogP 3.5, HBA 8, HBD 3, PSA 103.88, QED 0.36
Compound (SMILES): OCCCNc1cncc(-c2ncnc(Nc3cccc(Cl)c3)n2)c1
InChIKey: BAVKUXQEIWBDJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DEEQWPIMFASFIP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.57, ALogP 4.42, HBA 7, HBD 4, PSA 117.63, QED 0.34
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: DTWGYWUIWVOFBV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 601.75, ALogP 5.92, HBA 7, HBD 2, PSA 114.38, QED 0.26
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(F)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: LYKKTUMLNOYVLB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.44, ALogP 3.4, HBA 6, HBD 1, PSA 77.09, QED 0.48
Compound (SMILES): CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)c1ccccc1
InChIKey: WJJOQZFOABAOPA-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA using PAMCA as substrate preincubated for 30 mins followed by substrate addition measured every 3 mins for 2.5 hrs by fluorescence HTS method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.54, ALogP 6.51, HBA 1, HBD 1, PSA 29.1, QED 0.36
Compound (SMILES): c1cncc(OCC2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from Alpha3 Beta4 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: UBJYKWVJLNRETQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.6, ALogP 3.3, HBA 7, HBD 3, PSA 125.38, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: VYWXBPWMVHMUQW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 536.68, ALogP 3.68, HBA 9, HBD 3, PSA 116.77, QED 0.35
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: RAMCMRRBGWIDLK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 549.72, ALogP 4.67, HBA 8, HBD 3, PSA 103.88, QED 0.31
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: QVJHVQPCRIXTMX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.48, ALogP 6.28, HBA 5, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: SVHVIRBGQRDCIB-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  1770 nM (pChEMBL 5.751999855041504)
Descriptors: MW 322.42, ALogP 3.5, HBA 6, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CCCNC(=O)Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: KMAAIUMLIPAUFN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.39, ALogP 4.04, HBA 3, HBD 3, PSA 74.25, QED 0.53
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSc4ccncc4)C3)c[nH]c21
InChIKey: OZLKGBPJRXKVML-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 358.47, ALogP 1.41, HBA 7, HBD 4, PSA 102.56, QED 0.6
Compound (SMILES): COCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: AKDMJQYTSWLRQK-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 279.34, ALogP -0.14, HBA 6, HBD 4, PSA 98.9, QED 0.61
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIKey: IBXADCJSROAACD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: WQZLHIFJXAIOQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.48, ALogP 4.79, HBA 6, HBD 3, PSA 85.42, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DPDLEGYGVYOUSQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 599.73, ALogP 6.58, HBA 7, HBD 2, PSA 114.91, QED 0.18
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(I)cc1
InChIKey: DJCVSFWGKYHMKH-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine Calpain-1 active site domain using (H2NeK(-FAM)-EVYGMMK(DABCYL)eOH) substrate by FRET assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: DXCUKNQANPLTEJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) overexpressed in mouse NIH/ 3T3 cells incubated for 5 mins followed by stimulation with VEGF for 5 mins by immunoblotting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 523.68, ALogP 5.16, HBA 8, HBD 3, PSA 113.53, QED 0.28
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: VZIIYVWVYAICDU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 509.61, ALogP 4.36, HBA 7, HBD 3, PSA 125.91, QED 0.37
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: RPBMPWGKZFLMFN-OKFSJJLXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 2 of mouse spleen membranes
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.56, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(=O)NCCCN1CCOCC1
InChIKey: HFELCWNEBIIAEQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Predicted binding affinity for beta secretase by linear interaction energy continuum electrostatics
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 561.53, ALogP 4.89, HBA 5, HBD 3, PSA 85.94, QED 0.32
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(CC)c(C)n32)n(Cc2ccccc2)c1=O
InChIKey: HXRUQROKFKMUEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CC(=O)c1ccc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccc(C(C)=O)c(C(C)=O)c2)cc1C(C)=O
InChIKey: XAYDTICLXMOTGG-WGDLNXRISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against integration of HIV-1 Integrase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 516.59, ALogP 3.93, HBA 8, HBD 0, PSA 136.56, QED 0.43
Compound (SMILES): OCCCNc1cncc(-c2ncnc(Nc3cccc(Cl)c3)n2)n1
InChIKey: YCIKQCSHPXFBJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.81, ALogP 2.52, HBA 8, HBD 3, PSA 108.74, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: UZIXBJYOLKMZJF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 525.65, ALogP 4.08, HBA 7, HBD 3, PSA 125.38, QED 0.42
Compound (SMILES): COC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YCKZZSQHPZCEJR-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 388.41, ALogP 2.65, HBA 4, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): Nc1[nH]cnc2c(CN3CC(O)C(CSCc4ccccc4)C3)cnc1-2
InChIKey: GOJSQVMCDGVZQI-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 369.49, ALogP 2.22, HBA 6, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)C(C)C)c1
InChIKey: PGALJPCPYFTCLO-NTEUORMPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.53, ALogP 5.46, HBA 5, HBD 0, PSA 65.07, QED 0.35
Compound (SMILES): O=S(=O)(NCCCn1ccnc1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: QCWLOIVYNILCTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.49, ALogP 3.08, HBA 6, HBD 2, PSA 97.11, QED 0.41
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c21
InChIKey: XOHKNCJZSMLXPF-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 391.93, ALogP 2.66, HBA 6, HBD 4, PSA 89.67, QED 0.59
Compound (SMILES): OCC(O)CNc1[nH]cnc2nc(-c3ccccc3)c(-c3ccccc3)c1-2
InChIKey: TWEONIHFGKSPLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1 (CDK 1)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.42, ALogP 3.01, HBA 5, HBD 4, PSA 94.06, QED 0.42
Compound (SMILES): Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: APAOWMPUWGJZFS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 287.32, ALogP 4.14, HBA 4, HBD 1, PSA 64.94, QED 0.6
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIKey: AVLYNJZZQYEFEA-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCCCC1
InChIKey: VMFXYTSKMWPHQH-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human recombinant NAAA expressed in human HEK293 cells assessed as conversion of [1,2-14C]palmitoylethanolamine to [1,2-14C]ethanolamine by liquid scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 337.59, ALogP 6.77, HBA 1, HBD 1, PSA 29.1, QED 0.33
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C4CC4)cn32)n(Cc2ccccc2)c1=O
InChIKey: HQJVISVDMXOQSF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.42, ALogP 2.47, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CN1CCCC1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration against alpha3-beta4 nicotinic acetylcholine receptor (nAChR) expressed in IMR32 cell 
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: VDJBGWTWCFAPCD-SFDMKYNQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 2 of mouse spleen membranes
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.58, ALogP 6.76, HBA 2, HBD 1, PSA 29.46, QED 0.56
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UKKWKHMQXPFBGW-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.55, ALogP 3.19, HBA 8, HBD 3, PSA 133.79, QED 0.49
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(OC)c(C(C)=O)c(C(C)=O)c2)cc(C(C)=O)c1C(C)=O
InChIKey: ARPWHSPLGYJEMX-FIFLTTCUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against integration of HIV-1 Integrase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 576.65, ALogP 3.94, HBA 10, HBD 0, PSA 155.02, QED 0.34
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccccc2)cc(O)c1O
InChIKey: WQZGVMXTKSZPIH-FIFLTTCUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against integration of HIV-1 Integrase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 410.47, ALogP 2.54, HBA 7, HBD 2, PSA 117.97, QED 0.67
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: YMKCMNJQFGEWCA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.69, ALogP 5.77, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: LUPSYDSJDYGOGY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.75, ALogP 5.06, HBA 8, HBD 3, PSA 103.88, QED 0.28
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C=C3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: URGQRYZWPGGROA-QGTPSMLHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 2 of mouse spleen membranes
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.57, ALogP 6.84, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: BVGMOOZZMAZRCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.55, ALogP 4.93, HBA 6, HBD 1, PSA 77.09, QED 0.37
Compound (SMILES): O=C(CO)Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: IQMXPGPSCOVFEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 306.32, ALogP 2.44, HBA 4, HBD 3, PSA 82.45, QED 0.53
Compound (SMILES): CCCCSCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: LPPXLESBELOVPC-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 337.49, ALogP 1.75, HBA 6, HBD 4, PSA 89.67, QED 0.57
Compound (SMILES): COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1
InChIKey: ARBUGBBNEFAECO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1 (CDK 1)
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 391.43, ALogP 3.98, HBA 7, HBD 2, PSA 89.64, QED 0.49
Compound (SMILES): OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: UQHINZSKNAAVOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Binding affinity for checkpoint kinase 1 (Chk1)
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 331.38, ALogP 3.96, HBA 5, HBD 2, PSA 71.18, QED 0.58
Compound (SMILES): O=S(=O)(NCCCNN1CCOCC1)c1cc2c(cc1F)-c1nc(O)c3ccccc3c1C2
InChIKey: YOAYRBMFVGMLAA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.54, ALogP 2.16, HBA 7, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: HMXDWDSNPRNUKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human cannabinoid receptor 2
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 522.27, ALogP 6.3, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): CC(=O)c1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(C(C)=O)c(C(C)=O)c(C(C)=O)c2)cc(C(C)=O)c1C(C)=O
InChIKey: ZBOVPCMOARVXCX-FIFLTTCUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against integration of HIV-1 Integrase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 600.67, ALogP 4.33, HBA 10, HBD 0, PSA 170.7, QED 0.32
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CO)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NCRDUHUUMJFBFE-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.4, ALogP 2.47, HBA 3, HBD 2, PSA 66.56, QED 0.86
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JMIZOQVJLJVTRM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 523.63, ALogP 4.75, HBA 7, HBD 3, PSA 125.91, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: BZDPKBFJBBIMTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 529.64, ALogP 6.12, HBA 7, HBD 3, PSA 106.63, QED 0.21
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4ccccc4)cc3cn2)CC1
InChIKey: YHWIDOWCIUQFLW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.64, ALogP 4.27, HBA 6, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSc4ccc(F)cc4)C3)c[nH]c21
InChIKey: AYPDSUHIVSYCNQ-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 375.47, ALogP 2.15, HBA 6, HBD 4, PSA 89.67, QED 0.6
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2N)c1
InChIKey: NLUPPEQIXOCYEE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 436.56, ALogP 2.95, HBA 8, HBD 2, PSA 88.77, QED 0.52
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: YEIRROBVFZDCIW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.68, ALogP 4.76, HBA 8, HBD 3, PSA 109.87, QED 0.32
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: HNGPDEJIWHVMBL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.4, ALogP 5.72, HBA 5, HBD 2, PSA 67.07, QED 0.42
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: CWWGWUITOJWIQB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 423.56, ALogP 4.43, HBA 7, HBD 2, PSA 85.53, QED 0.44
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: AAIWEHICLXWDIS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.58, ALogP 3.97, HBA 7, HBD 3, PSA 125.91, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JAYZLGOACZERIJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.54, ALogP 4.03, HBA 7, HBD 4, PSA 117.63, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: RGOPCAMSXJGAMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 587.72, ALogP 5.53, HBA 7, HBD 2, PSA 114.38, QED 0.3
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)CCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: ZRSZDOWFDKMZNG-MHAZMVRYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Ability to inhibit the hydrolysis of chromogenic 4-chlorophenylbutyric acid ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continuous assay 
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 795.93, ALogP 4.21, HBA 8, HBD 6, PSA 209.1, QED 0.14
Compound (SMILES): O=C(C(=O)c1ccccn1)c1ccccn1
InChIKey: PIINXYKJQGMIOZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 212.21, ALogP 1.54, HBA 4, HBD 0, PSA 59.92, QED 0.57
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(CC)cn32)n(Cc2ccccc2)c1=O
InChIKey: AQSASUNPGDTELP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.16, HBA 6, HBD 1, PSA 77.09, QED 0.6