lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CC(=O)N[C@H](Cc2ccccc2)C1
InChIKey: NKQUZOWPOCJXRE-KGPYPHOUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 589.74, ALogP 3.7, HBA 5, HBD 4, PSA 132.63, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LPMOTUSFDTTWJL-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): C=CCN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C
InChIKey: OYQVBYVHKBMZGU-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 243.31, ALogP 1.72, HBA 3, HBD 1, PSA 41.03, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccccc1)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: ZVRFDDIXIMHJLH-DJHGZAOCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 619.77, ALogP 4.01, HBA 4, HBD 4, PSA 123.4, QED 0.18
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XIFDALVNAPTWTQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 463.58, ALogP 5.61, HBA 2, HBD 1, PSA 64.04, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)c1
InChIKey: BWVLQYSTVIACFO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 473.92, ALogP 5.28, HBA 6, HBD 1, PSA 86.36, QED 0.37
Compound (SMILES): CC(C)(C)c1nc2ccccc2[nH]1
InChIKey: ZQWHWRQRGKZTSE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 174.25, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): CC(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1
InChIKey: MDEVUFDCMWEPKE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: In vitro inhibitory concentration against Xanthine oxidase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 260.29, ALogP 2.61, HBA 4, HBD 1, PSA 64.35, QED 0.9
Compound (SMILES): N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1OCC(=O)O
InChIKey: UVFOPZRSOCZQFU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: In vitro inhibitory concentration against Xanthine oxidase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.23, ALogP 0.91, HBA 6, HBD 2, PSA 125.44, QED 0.84
Compound (SMILES): CCCCCCCCOc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: QXVJNIIXJZUFFM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: In vitro inhibitory concentration against Xanthine oxidase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.41, ALogP 4.18, HBA 5, HBD 1, PSA 88.14, QED 0.65
Compound (SMILES): CCCCCCn1c(=O)c2c(n(C)c1=O)NC(O)N2
InChIKey: STUDKCNIAIXYMT-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.32, ALogP 0.24, HBA 7, HBD 3, PSA 88.29, QED 0.67
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccccc1
InChIKey: QBYWIIUIGGPZJX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 215.34, ALogP 3.17, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CC1(COS(N)(=O)=O)CCCCC1
InChIKey: PUXYLNCDPIKLRE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 207.29, ALogP 1.18, HBA 3, HBD 1, PSA 69.39, QED 0.76
Compound (SMILES): Cc1cccc(Cc2nc3ccccc3[nH]2)c1C
InChIKey: MYWFXZFJGXDAFG-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 236.32, ALogP 3.77, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Cn1cc(/C=C/C(=O)O)cc1Cn1ccnc1
InChIKey: KOOJVDWYQMTKLB-NSCUHMNNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 231.25, ALogP 1.37, HBA 4, HBD 1, PSA 60.05, QED 0.81
Compound (SMILES): C/C(=C/c1ccc(Cn2ccnc2)n1C)C(=O)O
InChIKey: MAZDPXWMWGESBD-YFHOEESVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 245.28, ALogP 1.76, HBA 4, HBD 1, PSA 60.05, QED 0.83
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: ZESATDGYJUYWIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.7, ALogP 3.29, HBA 8, HBD 0, PSA 102.45, QED 0.52
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccccc1
InChIKey: KHJQHGAUNZLOFM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 229.37, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cn1c(/C=C/C(=O)O)ccc1Cn1ccnc1
InChIKey: MAORBFCCJHJVGK-SNAWJCMRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 231.25, ALogP 1.37, HBA 4, HBD 1, PSA 60.05, QED 0.81
Compound (SMILES): O=C(O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: LKUOJDGRNKVVFF-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 217.18, ALogP 0.81, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(N2CCCCC2)cc1)Cc1ccccc1
InChIKey: FSRHVGXBAZIREQ-CDZUIXILSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 556.75, ALogP 6.16, HBA 5, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-ZIUUJSQJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): CN1CCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: SNOAGTBFNMJEBZ-DMCDOLBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 652.84, ALogP 3.26, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): C/C(=C\c1cc(Cn2ccnc2)n(C)c1)C(=O)O
InChIKey: AEJRHOOXNIAICQ-BJMVGYQFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.28, ALogP 1.76, HBA 4, HBD 1, PSA 60.05, QED 0.83
Compound (SMILES): CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PGLNLCWHYQYRGQ-ZHHJOTBYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.65, ALogP 6.57, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1CCN(C(=O)CN2C(=O)C(NC(=O)Nc3cccc4ccccc34)CCc3ccccc32)CC1
InChIKey: NOWQBQBDJXCZIK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 485.59, ALogP 3.08, HBA 4, HBD 2, PSA 84.99, QED 0.59
Compound (SMILES): Cc1cc(C(C)C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IMZYJGAJTJVXOB-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 347.5, ALogP 3.23, HBA 2, HBD 1, PSA 64.04, QED 0.84
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PGSAJTVUXUIELS-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.45, ALogP 2.41, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CN1CCN(Cc3ccccc3)CC1)C2
InChIKey: DNXZKFJJHLQENJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 380.49, ALogP 2.88, HBA 5, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): C=CCN1Cc2c(C)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: AOOPVCLWFRODQS-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 273.41, ALogP 3.4, HBA 3, HBD 1, PSA 23.96, QED 0.67
Compound (SMILES): C=CCN1[C@@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@@H]1C
InChIKey: HYMWHCWYQWFBTD-QWRGUYRKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 273.41, ALogP 3.65, HBA 3, HBD 1, PSA 23.96, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(C)c3)CC1)C2
InChIKey: QBOHSSFTEGRUFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: UFDYWDFEWUZQKH-AWQFTUOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.51, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCC1CCN(Cc3ccccc3)CC1)C2
InChIKey: DINPORPBMKTYBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.53, ALogP 4.75, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MVILLPGGFWBFSN-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 443.59, ALogP 5.29, HBA 2, HBD 1, PSA 64.04, QED 0.39
Compound (SMILES): Clc1ccccc1OCc1nc2ccccc2[nH]1
InChIKey: UIPOKFUXNJLYAO-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 258.71, ALogP 3.8, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): c1ccc(CN2CCCC3Cc4ccccc4CC32)cc1
InChIKey: LDSJNEGFWKOECO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of binding of [3H]SCH-23390 to Dopamine receptor D1 in rat striatal membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 277.41, ALogP 4.07, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCCOc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: IVXGLGYDWAUQOP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: In vitro inhibitory concentration against Xanthine oxidase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 285.3, ALogP 2.62, HBA 5, HBD 1, PSA 88.14, QED 0.82
Compound (SMILES): N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1O
InChIKey: KWWAVZYQYBZPOO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: In vitro inhibitory concentration against Xanthine oxidase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 229.19, ALogP 1.15, HBA 5, HBD 2, PSA 99.14, QED 0.8
Compound (SMILES): COc1cccc2c1CC1CCCN(Cc3ccccc3)C1C2
InChIKey: FRKQRRZHLQYHCB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of binding of [3H]SCH-23390 to Dopamine receptor D1 in rat striatal membranes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 307.44, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CC(=O)C1CCC(C(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIKey: GYYWBOZTAUCCFO-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 43000 nM (pChEMBL 4.367000102996826)
Descriptors: MW 466.03, ALogP 4.46, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CN1CCC(NC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: DPUOYNLDETWCLN-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 532.91, ALogP 4.11, HBA 4, HBD 1, PSA 51.71, QED 0.63
Compound (SMILES): Cc1cc(O)cc(C)c1CC(C)(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HNFYQADDOMSAPD-QFADGXAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.55, ALogP 2.52, HBA 4, HBD 4, PSA 104.45, QED 0.48
Compound (SMILES): Cc1cc(OCc2ccc([N+](=O)[O-])cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HDPKYJACSNOZKO-WZOMIXFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 532.64, ALogP 3.91, HBA 6, HBD 3, PSA 136.59, QED 0.17
Compound (SMILES): C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NDGUBXOBXSPVHJ-LXVLQKCJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.64, ALogP 5.43, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C/F)[C@H](O)[C@@H]1O
InChIKey: NAWIFPQLACUTSO-DSZYPIRLSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 267.22, ALogP -0.53, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CCCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2nccnc21
InChIKey: OEZUVFVPUUBTEN-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 334.38, ALogP 1.1, HBA 8, HBD 0, PSA 96.08, QED 0.67
Compound (SMILES): C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OSENKJZWYQXHBN-PJXSLZQESA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): CCn1c(/C=C(/C)C(=O)O)ccc1Cc1cccnc1
InChIKey: APFBELCKFIXFLF-XFXZXTDPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 270.33, ALogP 2.98, HBA 3, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccc(OS(=O)(=O)O)cc1)NCCc1ccccc1
InChIKey: NNKCZTPNPRZUGT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 742.9, ALogP 5.29, HBA 7, HBD 5, PSA 175.92, QED 0.1
Compound (SMILES): CC(C)OC(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: KXXFHCZMQSDTGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 530.64, ALogP 4.1, HBA 8, HBD 0, PSA 94.61, QED 0.55
Compound (SMILES): C=C[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ZFZUCSZEDBBENP-KLLDHOPQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 664.85, ALogP 3.42, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: LAMMGSMTEGESJZ-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.84, ALogP 4.93, HBA 4, HBD 1, PSA 61.36, QED 0.53
Compound (SMILES): O=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: HJVVXXLJKNYHAR-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.85, ALogP 4.47, HBA 4, HBD 0, PSA 49.33, QED 0.52
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): O=C1NN(C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIKey: DFOIEDQSOJASSS-PMACEKPBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in mouse brain at a pH of 7.4
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 475.92, ALogP 5.93, HBA 2, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): O=C1NN(C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)C(c2ccccc2)C1c1ccccc1
InChIKey: DFOIEDQSOJASSS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in mouse brain at a pH of 7.4
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 475.92, ALogP 5.93, HBA 2, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
InChIKey: VQCDZFWRGXFUMS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.63, ALogP 6.04, HBA 7, HBD 3, PSA 84.87, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(Cc3ccccc3)CC1)=C2
InChIKey: WEXHLNQRFRJSQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.5, ALogP 4.95, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=C1c2ccccc2CCC1CC1CCN(Cc2ccccc2)CC1
InChIKey: KCPFVNMAGFFSNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.48, ALogP 4.73, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3C)CC1)C2
InChIKey: UXCHLNWWKFZKMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: AAAFGBNICGQDQE-IGKWTDBASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.59, ALogP 2.87, HBA 4, HBD 4, PSA 131.6, QED 0.34
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CTWJUFPHDFLBEM-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.57, ALogP 5.07, HBA 2, HBD 1, PSA 64.04, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCCC2)C(=O)O)cc1
InChIKey: XFEBZCPSSQZCEA-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 556.08, ALogP 5.3, HBA 5, HBD 2, PSA 109.77, QED 0.37
Compound (SMILES): Clc1cccc(Cc2nc3ccccc3[nH]2)c1
InChIKey: IQJMWFVIAPBMBL-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 242.71, ALogP 3.81, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3C)CCCCC2)C(=O)O)cc1
InChIKey: SAYYIMRPRXVLIL-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 535.66, ALogP 4.96, HBA 5, HBD 2, PSA 109.77, QED 0.4
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]cnc2c1
InChIKey: CGVCBANYMPJILL-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=C(Nc1cc(Cl)cc2nc[nH]c12)c1ccccc1
InChIKey: QSUMIZFLYJMSKW-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccc(F)cc3)CCCCC2)C(=O)O)cc1
InChIKey: QSVHEGNXLMFWSO-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.63, ALogP 4.79, HBA 5, HBD 2, PSA 109.77, QED 0.38
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase cleavage
Measurement: IC50 = 94300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCc1ccccc1
InChIKey: GGTPSGNAVKDASD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 646.83, ALogP 6.11, HBA 4, HBD 4, PSA 112.32, QED 0.14
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)O)C(=O)O)cc1
InChIKey: BDXNLPSLGZUGCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity towards dihydrofolate reductase in L1210 murine leukemia cell lines
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 582.62, ALogP -0.12, HBA 12, HBD 7, PSA 265.66, QED 0.12
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)C(=O)O)cc1
InChIKey: UDMPDXOEADBDOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity towards dihydrofolate reductase in L1210 murine leukemia cell lines
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 710.8, ALogP -0.5, HBA 14, HBD 9, PSA 320.78, QED 0.06
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: FRNGMWCGHSNROT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 516.62, ALogP 3.71, HBA 8, HBD 0, PSA 94.61, QED 0.57
Compound (SMILES): CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1C[C@@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@H](C(=O)O)[C@H]1C(=O)O
InChIKey: IZTGJWDQNQVQPP-NBRFXYHLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibition of squalene synthase from rat liver microsomes using [3H]farnesyl pyrophosphate (FPP) as substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 692.81, ALogP 7.49, HBA 6, HBD 2, PSA 133.68, QED 0.12
Compound (SMILES): O=c1c(OC2COC(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: JTJAQYQWMFPOFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase cleavage
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 434.35, ALogP 0.1, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): CCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2c1ncn2C
InChIKey: WMQTXFIGONDPFP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.37, ALogP 0.65, HBA 8, HBD 0, PSA 88.12, QED 0.7
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)c(F)c3)ccnc2cc1OCCNCCO
InChIKey: SBAQNALMGGEPLL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 519.62, ALogP 6.18, HBA 7, HBD 3, PSA 84.87, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: NKQUZOWPOCJXRE-WIRXVTQYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 589.74, ALogP 3.7, HBA 5, HBD 4, PSA 132.63, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CCc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: GFKUUQKTBYWHFE-ABYARXGNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 661.8, ALogP 3.94, HBA 6, HBD 5, PSA 169.93, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: NZIAQNWQWOCPMT-HRNNMHKYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 532.64, ALogP 3.04, HBA 4, HBD 4, PSA 131.6, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NWUBDNHNWKXCGR-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 491.64, ALogP 5.87, HBA 2, HBD 1, PSA 64.04, QED 0.29
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): CC(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: ARVOJZNLBNQCMK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: In vitro inhibitory concentration against Xanthine oxidase
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 285.3, ALogP 2.48, HBA 5, HBD 1, PSA 88.14, QED 0.91
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-HXWIKMKJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: BXADALPTUAGGSH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: In vitro inhibitory concentration against Xanthine oxidase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 243.22, ALogP 1.45, HBA 5, HBD 1, PSA 88.14, QED 0.88
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3nccn3C)CCCC2)C(=O)O)cc1
InChIKey: DVLBSXLUGBCBRC-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.6, ALogP 2.99, HBA 7, HBD 2, PSA 127.59, QED 0.45
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: AOHMCYUGHQMVEI-IOASZLSFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.55, ALogP -0.27, HBA 6, HBD 3, PSA 152.66, QED 0.56
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(OC)cc12
InChIKey: PNHPVNBKLQWBKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 274.41, ALogP 3.84, HBA 2, HBD 1, PSA 28.26, QED 0.79
Compound (SMILES): CCC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
InChIKey: DDXKWKGIBLVYQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 340.9, ALogP 5.19, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1.O=C(O)C(=O)O
InChIKey: BXNBBROGRYSGOF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 511.49, ALogP 3.73, HBA 4, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CSCC1CCCCC1
InChIKey: QXGCHERXZDRDDL-MKDGSZCOSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.49, ALogP 1.06, HBA 6, HBD 3, PSA 101.65, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMLCYZZOFMMMKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 457.62, ALogP 5.3, HBA 2, HBD 1, PSA 64.04, QED 0.41
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2cccc3ccccc23)C1
InChIKey: NTSXERLNWNEXJZ-BXWFABGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.53, ALogP 2.99, HBA 4, HBD 3, PSA 87.46, QED 0.74
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: KSIHAKPPGYLAQZ-ILXRZTDVSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 326.46, ALogP 1.06, HBA 5, HBD 4, PSA 95.58, QED 0.54
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)C1
InChIKey: WDOUSOAMPWULRN-BXWFABGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.52, ALogP 2.6, HBA 4, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
InChIKey: RPUXCIYWJSVFFV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 326.87, ALogP 4.8, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2C(C)c1ccccn1
InChIKey: MRQZZXHSUJAGCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 322.45, ALogP 4.16, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CCOC(=O)[C@@H](C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: CIULMMPWCGRWGX-RTXFEEFZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.4, ALogP 0.71, HBA 5, HBD 3, PSA 101.65, QED 0.6
Compound (SMILES): N[C@H](CSCC1CCCCC1)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: PCYWWZYLMGJJJD-MSOLQXFVSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.42, ALogP 3.65, HBA 4, HBD 3, PSA 75.35, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)[C@H](N)CSCC1CCCCC1)c1cccc2ccccc12
InChIKey: WLYBMNMEJOMQSQ-USCONSEESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.59, ALogP 4.02, HBA 4, HBD 3, PSA 75.35, QED 0.63
Compound (SMILES): CC(N/N=C(\S)N1CCN(c2ccccn2)CC1)c1nccc2ccccc12
InChIKey: KLYOLLLMOLFUSQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2432 nM (pChEMBL 5.613999843597412)
Descriptors: MW 392.53, ALogP 3.3, HBA 5, HBD 2, PSA 56.65, QED 0.31
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: BYBVYIPUGPZRSX-OLZOCXBDSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 359.88, ALogP 1.32, HBA 5, HBD 4, PSA 104.45, QED 0.55
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12
InChIKey: CWSIMKXTDWFTHH-VHSSKADRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.5, ALogP 2.85, HBA 4, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: SCJLBSUVLVWJKA-KEYYUXOJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.56, ALogP 0.49, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: ZLVJBSQEZXKUSC-IOASZLSFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 435.47, ALogP 1.98, HBA 5, HBD 2, PSA 101.73, QED 0.71
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCCC(=O)O)NC(=O)c1ccc2ccccc2c1
InChIKey: VHCOMPFCZPOZFX-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 454.61, ALogP 5.4, HBA 3, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CC(C1=C(CCN2CCCCC2)Cc2ccccc21)c1ccccn1
InChIKey: HCFXLIDWFGBUOO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.49, ALogP 5.07, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: CIULMMPWCGRWGX-UHTWSYAYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 300.4, ALogP 0.71, HBA 5, HBD 3, PSA 101.65, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2C(C)c1ccccn1
InChIKey: SEVOIKJSSMTXNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 306.45, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: AOHMCYUGHQMVEI-WWGRRREGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.55, ALogP -0.27, HBA 6, HBD 3, PSA 152.66, QED 0.56