lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(OCc2ccccc2Cl)c(N)n1
InChIKey: PRRBRFOWNHPLBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 250.69, ALogP 1.87, HBA 5, HBD 2, PSA 87.05, QED 0.87
Compound (SMILES): Cn1ccc2c1CCCCN2C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1
InChIKey: RRHOINWFAMAGIC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 449.55, ALogP 5.93, HBA 3, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3sccc32)cc1
InChIKey: RAUFXRRMDGEHCK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 5.29, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCOc1ccc(C(=O)N(C)O)cc1
InChIKey: OFVDFLZBUJEGOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 223.27, ALogP 2.33, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): Cc1nc(N)nc(N)c1CCc1ccccc1
InChIKey: DEKOYQQFSHJGJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 228.3, ALogP 1.73, HBA 4, HBD 2, PSA 77.82, QED 0.84
Compound (SMILES): Cc1nc(N)nc(N)c1CCCc1ccccc1
InChIKey: ZOLRHOYGCWXBKL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 242.33, ALogP 2.12, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): Nc1ncc(NCc2cccc3ccccc23)c(N)n1
InChIKey: WYFMWZHKVDIVCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): Nc1ncc(NCc2ccc3ccccc3c2)c(N)n1
InChIKey: HRLYBHOTSOETTC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIKey: CCYNDHNVPJAGKJ-FLFQWRMESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.46, ALogP 4.4, HBA 6, HBD 1, PSA 91.29, QED 0.41
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: TUEHLNCQVBWQNV-FMIVXFBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 253.3, ALogP 3.21, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): Cc1ccc2ccc(CCC(=O)NO)cc2c1
InChIKey: BYAUMYQMTMBNQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 229.28, ALogP 2.59, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): C=C(CC(=O)N(C)O)c1ccc2ccccc2c1
InChIKey: OQRFRXNQJYRVBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 241.29, ALogP 3.09, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CCCCCCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: PXWVXAFLZFNBGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.68, ALogP 8.12, HBA 3, HBD 0, PSA 43.37, QED 0.14
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(Cl)c2-c2ccccc2)nc1
InChIKey: OWMBMUUQITWECC-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 383.81, ALogP 3.93, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(OCCCC#Cc3cccnc3)c1)c1ccc(F)cc21
InChIKey: VWNGGSJYQAOKAV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Human microsomal Thromboxane synthase inhibition was determined by inhibiting TXB2 formation from [14C]- labelled arachidonic acid
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.58, ALogP 6.33, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1ccc2ccccc2c1)C(=O)O
InChIKey: WSJVPOMJYXGEDF-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 5 using established second messenger assay systems.
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 298.3, ALogP 2.15, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CC(=N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LNUXTUUNLGAHRU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 456.33, ALogP 4.98, HBA 4, HBD 4, PSA 106.97, QED 0.31
Compound (SMILES): Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NS(=O)(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: SUIZQMMARZLPOK-PKTZIBPZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.71, ALogP 3.42, HBA 5, HBD 5, PSA 160.28, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIKey: VYNUFKNGNAKQTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 443.43, ALogP 4.38, HBA 5, HBD 1, PSA 67.59, QED 0.37
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)O
InChIKey: HVRSUZUALUYQNL-RBUKOAKNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.49, ALogP 1.94, HBA 6, HBD 2, PSA 113.01, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: CTJKPNJIZJWNRA-YBYLUTCOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against binding of Src protein tyrosine kinase SH2 domain to biotinylated EPQY*EEIPI Peptide by ELISA.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 916.97, ALogP -1.71, HBA 13, HBD 10, PSA 342.06, QED 0.09
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: ATWPHSWWOSAGPH-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.45, ALogP 4.08, HBA 6, HBD 0, PSA 64.85, QED 0.6
Compound (SMILES): CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: SDOFPSRFJIAYQA-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.41, ALogP 3.76, HBA 6, HBD 0, PSA 74.08, QED 0.64
Compound (SMILES): C=CCO[C@@H](CN[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HDNRAKUAFKNZFK-KFNSJQBCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 538.64, ALogP 0.87, HBA 8, HBD 6, PSA 140.51, QED 0.19
Compound (SMILES): COc1ccc2cc(CC(=O)NO)ccc2c1
InChIKey: MUUNVSPGHWMFFI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 231.25, ALogP 1.9, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): O=C(NO)c1ccc2c(ccc3ccccc32)c1
InChIKey: ADTGPCGDULHFEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 237.26, ALogP 3.11, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): O=C(NO)c1c[nH]c2ccccc12
InChIKey: AXIMTTZMTNVLSX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 176.18, ALogP 1.29, HBA 2, HBD 3, PSA 65.12, QED 0.45
Compound (SMILES): Cc1noc(C)c1/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1c(C)noc1C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DOFMGTCHOBJGHY-KOMOTFRRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 742.83, ALogP 2.66, HBA 12, HBD 6, PSA 209.64, QED 0.1
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/C=C/c1ccccc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C=C/c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HIOJWRWWICUWBL-KFBKXKRRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 756.9, ALogP 4.57, HBA 8, HBD 6, PSA 157.58, QED 0.09
Compound (SMILES): COC(=O)/C=C/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C=C/C(=O)OC)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IVJWYAHZQZXYNP-MZEITNRASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 720.77, ALogP 0.6, HBA 12, HBD 6, PSA 210.18, QED 0.08
Compound (SMILES): Nc1ncc(CCc2ccccc2)c(N)n1
InChIKey: BEESSKJNILHXMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.27, ALogP 1.43, HBA 4, HBD 2, PSA 77.82, QED 0.81
Compound (SMILES): COc1ccc(CCc2cnc(N)nc2N)cc1OC
InChIKey: LNSYUYYLOWGAGN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 274.32, ALogP 1.44, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): CN(O)C(=O)C(Br)C(Br)c1ccc2ccccc2c1
InChIKey: IOSACDLXWXUKTL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.07, ALogP 3.89, HBA 2, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): Nc1ncc(Cc2cccc3ccccc23)c(N)n1
InChIKey: HKCKBLDMOOFVQE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 250.31, ALogP 2.39, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: APQAAFSQNLMSDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.84, ALogP 10.46, HBA 3, HBD 0, PSA 43.37, QED 0.08
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1cccc2ccccc12)C(=O)O
InChIKey: UWPGTZZSXOTCEP-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 5 using established second messenger assay systems.
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 298.3, ALogP 2.15, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CN1C(O)=C(C(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2S1(=O)=O
InChIKey: DMPPKRRTBXIMPK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.79, ALogP 3.12, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): CC(=N)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: BIWNYYVXMJLICH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 525.44, ALogP 5.01, HBA 5, HBD 3, PSA 101.42, QED 0.31
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)C[C@H]2[C@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C34CC5CC(CC(C5)C3)C4)CCCN2C1=O
InChIKey: KEWVEEBPTQHXKF-LIQTUHAMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 650.82, ALogP 4.69, HBA 5, HBD 3, PSA 120.6, QED 0.23
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccc(N=C=S)cc1)N2C
InChIKey: JZGFOMFCWSMVHI-CIDNJEQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 360.44, ALogP 2.6, HBA 7, HBD 0, PSA 68.2, QED 0.47
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1cccc(N=C=S)c1)N2C
InChIKey: ZADOIUXREBYRAU-CIDNJEQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 360.44, ALogP 2.6, HBA 7, HBD 0, PSA 68.2, QED 0.47
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CC3CCC2C3)nc1C(=O)O
InChIKey: BALHDHSGMQLEOZ-URYGNDJSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 548.69, ALogP 4.21, HBA 5, HBD 5, PSA 141.14, QED 0.26
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2C3CC4CC(C3)CC2C4)nc1C(=O)O
InChIKey: TUXSIOWRGPBJOV-PLDAEJBMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 589.74, ALogP 5.11, HBA 6, HBD 4, PSA 138.49, QED 0.26
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: VKVUQJMVRPZBIO-NOZRDPDXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.69, ALogP 4.96, HBA 6, HBD 3, PSA 129.7, QED 0.33
Compound (SMILES): CN(C)C(=N)c1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIKey: AGSZXFWXEIGOTP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 532.43, ALogP 6.45, HBA 4, HBD 3, PSA 98.18, QED 0.2
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)C(=O)O
InChIKey: MLNZGNREXNDJBQ-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.4, ALogP 3.61, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)nc1
InChIKey: QOFWVSLHQWUEEX-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.34, ALogP 3.5, HBA 5, HBD 0, PSA 64.85, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(C/C=C/c3ccccc3)C[C@@H]2C)cc1
InChIKey: HQFRWUIYOKLMKL-RAIFYMORSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 511.71, ALogP 6.74, HBA 4, HBD 0, PSA 36.02, QED 0.3
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](CC(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: BXLNWOMSBXJQRE-KQZWIPHESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 524.66, ALogP 5.08, HBA 6, HBD 1, PSA 88.54, QED 0.39
Compound (SMILES): CNCC(=O)OCCOc1nc(C)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: VAYHZKZVSIYORZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.66, ALogP 3.83, HBA 10, HBD 2, PSA 137.97, QED 0.25
Compound (SMILES): O=C(NO)c1ccc2ccc3ccccc3c2c1
InChIKey: NDIZNAOCRKZKMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 237.26, ALogP 3.11, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): O=C(NO)c1ccc2c(c1)-c1ccccc1CC2
InChIKey: XJJMCGOCVNTURO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 239.27, ALogP 2.57, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LXRDFDDOMVFUNV-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin)
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.31, ALogP 2.21, HBA 3, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UOHMQWQGAJAUGT-JQFCFGFHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): CC(C)Cc1ccc(C(Cc2ccccc2)C(=O)N(C)O)cc1
InChIKey: OKEGAYNDRIUTLN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.43, ALogP 4.06, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)OCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: SHHWJFWQYLCSAZ-UKTHLTGXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 345.51, ALogP 4.2, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): OCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: MUJMCJPASLGZMK-UXBLZVDNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki ~ 1000 nM (pChEMBL 6)
Descriptors: MW 261.39, ALogP 2.61, HBA 3, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4ccnc(N)c4c3)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: IEUYOUGDJWEGKK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro trypsin inhibition
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 532.67, ALogP 4.13, HBA 6, HBD 2, PSA 114.62, QED 0.37
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)N(C)O)cc1
InChIKey: HAQOPUCXUDNSDH-JXMROGBWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 249.31, ALogP 2.73, HBA 3, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1cccc(F)c1F)C(=O)CC2
InChIKey: FBWPNNUXDCEDTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.41, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(Cl)cc1
InChIKey: UEBYNWAHMKBMAT-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 439.95, ALogP 6.11, HBA 2, HBD 4, PSA 80.35, QED 0.19
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1
InChIKey: DZIVFTSZIVQCKX-PXDATVDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): Nc1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LSPJWNWGKRABGH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 477.35, ALogP 6.14, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCCC2)nc1C(=O)O
InChIKey: YMVVCMZSJQRDLI-RPWUZVMVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 550.7, ALogP 4.74, HBA 5, HBD 5, PSA 141.14, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)nc1
InChIKey: SCVTWTWDHRDTKP-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 367.35, ALogP 3.36, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)O
InChIKey: UAYDAFZHDUZNPZ-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.67, ALogP 5.07, HBA 6, HBD 3, PSA 126.46, QED 0.31
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: ZSWDOGGMMOVIDK-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.51, ALogP 3.32, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cc(Cl)cc2Cl)cc1)C(=O)O
InChIKey: ABJSNELGJPGPEZ-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 531.85, ALogP 4.26, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CCN(CC)CC#CCN1C(=O)CC2(CCc3ccccc32)C1=O
InChIKey: OKMRTNGPNFNKAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 1.97, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc([N+](=O)[O-])cc1)N2C
InChIKey: JWBRJGZNZCKAEB-LMRVLLHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at dopamine transporter.
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 304.35, ALogP 2.33, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): CCOC(=O)CCC(=O)N(O)C(C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: CVGOKAWWDAOMPM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 4.16, HBA 7, HBD 1, PSA 93.89, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)C(C)C)cc2-c2ccc(C)cc2)cc1
InChIKey: ZVDSMRYFBHDLKP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.51, ALogP 4.47, HBA 5, HBD 1, PSA 67.59, QED 0.38
Compound (SMILES): CN1CCC(c2coc3ccc(NC(=O)c4ccc(F)cc4Cl)nc23)CC1
InChIKey: IWNPMSHFWIZUSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-1) cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 387.84, ALogP 4.68, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): Cc1nc(N)nc(N)c1OCc1ccc(Cl)c(Cl)c1
InChIKey: NFAHRODTAPLKGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 299.16, ALogP 2.84, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): Nc1ncc(/C=C/c2ccccc2)c(N)n1
InChIKey: ZXKGLLUQSMVCTM-VOTSOKGWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 212.26, ALogP 1.81, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): Nc1ncc(CNc2ccccc2)c(N)n1
InChIKey: CCQQSWGQEBMHHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 215.26, ALogP 1.25, HBA 5, HBD 3, PSA 89.85, QED 0.72
Compound (SMILES): C=C(c1ccc(OCCCCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: KQZLIJXFHUULGQ-ARNLJNQMSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.54, ALogP 4.26, HBA 4, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): C=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: INLUSRXWMDDOKK-NSHGMRRFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.4, ALogP 3.26, HBA 4, HBD 3, PSA 95.86, QED 0.7
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccco1
InChIKey: DQHQTWRAARLYCW-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 182.13, ALogP 0.51, HBA 4, HBD 1, PSA 84.58, QED 0.42
Compound (SMILES): CCCCOc1ccc(OCC(=O)NO)cc1
InChIKey: UJAGRYRJVJSNJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 239.27, ALogP 1.75, HBA 4, HBD 2, PSA 67.79, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1)c1ccccc1Cl
InChIKey: RCIUOILUJSOGMK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.93, ALogP 5.64, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CN1CCN(C2=Cn3c(CO)ccc3Sc3ccccc32)CC1
InChIKey: GACYTTWULSRQOC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 1741 nM (pChEMBL 5.760000228881836)
Descriptors: MW 327.45, ALogP 2.65, HBA 5, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): CCCCOc1ccc(CCC(=O)N(C)O)cc1
InChIKey: YLQXMFZMIMIFJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 251.33, ALogP 2.65, HBA 3, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): CC(C)OCc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
InChIKey: ABCRKPVZDDXKEX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 7604 nM (pChEMBL 5.119999885559082)
Descriptors: MW 369.53, ALogP 4.08, HBA 5, HBD 0, PSA 20.64, QED 0.81
Compound (SMILES): CN1CCN(C2=Cn3c(/C=N/O)ccc3Sc3ccccc32)CC1
InChIKey: YSJPTZGAKSBPSX-XDHOZWIPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 4255 nM (pChEMBL 5.369999885559082)
Descriptors: MW 340.45, ALogP 2.96, HBA 6, HBD 1, PSA 44, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2C1CCCCC1
InChIKey: VDTQDVBTYFQIPB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 3.24, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): CNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JCDNVUUQGUIZBU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 429.31, ALogP 4.61, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): N=C(N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LYOKSLMCVXCMIB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 457.32, ALogP 3.88, HBA 4, HBD 5, PSA 132.99, QED 0.28
Compound (SMILES): Cc1c(C(F)F)nn(-c2ccc(S(C)(=O)=O)cn2)c1-c1ccccc1
InChIKey: DZGZGVPXZYZFOM-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.39, ALogP 3.58, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1
InChIKey: SGYVOQJXUAPLMV-HFZDXXHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.61, ALogP 5.21, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: JUMPCWAQQRLNBV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.41, ALogP 4.64, HBA 5, HBD 2, PSA 77.57, QED 0.52
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCN3CCCC3)c3sccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: WPUYJTITOZWSHH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 550.73, ALogP 6.62, HBA 5, HBD 1, PSA 55.89, QED 0.28
Compound (SMILES): CN(C)C(=N)c1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: RMFFSZXKEICWOY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 532.43, ALogP 6.45, HBA 4, HBD 3, PSA 98.18, QED 0.2
Compound (SMILES): O=C(NO)c1ccc2ccccc2c1O
InChIKey: IVIFHBRWCULHPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 203.2, ALogP 1.66, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): Nc1ncc(OCc2cccc3ccccc23)c(N)n1
InChIKey: LAPNSEFMQHJTRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 266.3, ALogP 2.37, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: VKVFVOWWKCPKMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.6, ALogP 6.95, HBA 3, HBD 0, PSA 43.37, QED 0.2
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: JDXIFXASVQAKDO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 376.32, ALogP 3.92, HBA 4, HBD 0, PSA 11.41, QED 0.75
Compound (SMILES): CN1CCN(C2=Cn3c(C=O)ccc3Sc3ccccc32)CC1
InChIKey: BNUHYEGPJNDGQR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 4285 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.44, ALogP 2.97, HBA 5, HBD 0, PSA 28.48, QED 0.79
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIKey: PAMGEBOLSKMLKP-FMIVXFBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.33, ALogP 3.13, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: SZMYCUROFONYBK-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 272.26, ALogP 2.61, HBA 4, HBD 1, PSA 83.68, QED 0.4
Compound (SMILES): O=C(O)CSc1ccc(-c2ccccc2)cc1
InChIKey: JUOJESMBZPRKIA-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 244.32, ALogP 3.53, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): Nc1ncc(OCc2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: MNXITWCAPZPGKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 56750 nM (pChEMBL 4.25)
Descriptors: MW 285.13, ALogP 2.53, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21
InChIKey: WILNJBJZWIOTDZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.65, ALogP 6.71, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): CN(O)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: OKCNSKAFTYDWAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 241.29, ALogP 2.74, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cc1cc(C)c(CC(=O)N(C)O)c(C)c1
InChIKey: QKODWAFHWXRNGL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 207.27, ALogP 2, HBA 2, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: OLPNUFYZIDUHQF-YQSNPDSASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2374.81
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: ZDOVFDLIJJGVQM-APNXPRSCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor11a (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 836.99, ALogP 0.21, HBA 9, HBD 11, PSA 297.27, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: RAUPUVQHUFXDQT-IYLLGVDMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor2a (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 851.02, ALogP 0.6, HBA 9, HBD 11, PSA 297.27, QED 0.07
Compound (SMILES): CNCC(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MMPIAYILYIQDTG-AEVYOOLXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 568.38, ALogP -0.42, HBA 11, HBD 6, PSA 172.47, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](NC(C)=O)CO[C@@H]3CO)O[C@@H]2O)(C(=O)O)C[C@@H]1O
InChIKey: UGYLEGVWLLYZTQ-ZDDQKVEFSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Blocking activity on Selectin P ligand binding
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 790.72, ALogP -8.59, HBA 21, HBD 14, PSA 382.64, QED 0.08
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](NN2Cc3ccccc3CC2C(=O)O)CSSC[C@@H](C(=O)NN2Cc3ccccc3CC2C(=O)O)NC1=O
InChIKey: WZXPLNACSQIOBU-DEYQLAJGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1056.28
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cc([N+](=O)[O-])cc([N+](=O)[O-])n2)C(=O)O)cc1
InChIKey: MMIPQFQYOLUDRE-PMACEKPBSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 565.54, ALogP 3.36, HBA 10, HBD 2, PSA 187.27, QED 0.26
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: LXZBFUBRYYVRQJ-AXHZAXLDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Concentration required to inhibit HMG-CoA reductase by 50% was determined in Hep G2 cell line
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 422.56, ALogP 3.72, HBA 5, HBD 3, PSA 104.06, QED 0.46
Compound (SMILES): CC(=O)[O-].CC(C)c1c(OC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c(C(C)C)c(O)c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: ZEEXPLFIZFMTMI-SXFSLILVSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 476.59, ALogP 5.53, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): NC(Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIKey: FACUYWPMDKTVFU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 199.17, ALogP -2.05, HBA 5, HBD 3, PSA 118.18, QED 0.52
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)cc1
InChIKey: ZNIKKTWPMSNEAW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.37, ALogP 3.03, HBA 3, HBD 1, PSA 51.26, QED 0.75