lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c1
InChIKey: JKCAHYUMXXDADN-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.45, ALogP 4.25, HBA 6, HBD 1, PSA 107.13, QED 0.37
Compound (SMILES): N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIKey: FACUYWPMDKTVFU-BYPYZUCNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 4 expressed in HEK293 cells
Measurement: Ki = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 199.17, ALogP -2.05, HBA 5, HBD 3, PSA 118.18, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: FOXVBEONEKPPOA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in COS7 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 594.69, ALogP 6.42, HBA 7, HBD 1, PSA 73.26, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OFYNAZUAUPZGAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.67, ALogP 6.75, HBA 8, HBD 0, PSA 90.38, QED 0.13
Compound (SMILES): CCOC(=O)CCCn1c(=O)nc2n(CCCCOC(=O)C[C@@H]3CC4C5CC[C@H](O)C5CCC4[C@@]4(C)CCC(=O)C=C34)c3ccccc3cc-2c1=O
InChIKey: AQWHKMMTMUZLNF-YSBVTMKBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of Cytochrome P450 3A4 with midazolam (1'-OH)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 713.87, ALogP 5.45, HBA 11, HBD 1, PSA 146.79, QED 0.15
Compound (SMILES): c1ccc(SSc2ccccn2)nc1
InChIKey: HAXFWIACAGNFHA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 220.32, ALogP 3.28, HBA 4, HBD 0, PSA 25.78, QED 0.74
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: GSKLYSJVJSIEEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 299.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: NGRKDWCQMJUMCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 273.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: DOLFVMZEABLGEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 1689.3 nM (pChEMBL 5.769999980926514)
Descriptors: MW 259.35, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC)C1.O=C(O)C(=O)O
InChIKey: LQHWLESHMQULFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 5523.7 nM (pChEMBL 5.260000228881836)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1
InChIKey: LOZFSJRXJHXNTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 1600.8 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.54, ALogP 5.32, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): NCCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: NIXUBIYUFHWFIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 1.95, HBA 6, HBD 2, PSA 101.45, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIKey: RYAMDQKWNKKFHD-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OC)C1.O=C(O)C(=O)O
InChIKey: UCJWUWKRHRSREA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 88401.3 nM (pChEMBL 4.050000190734863)
Descriptors: MW 245.32, ALogP 2.19, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): c1cn2ccnc2c(N2CCNCC2)n1
InChIKey: NSHLOJVJEGEMSF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP as radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 203.25, ALogP 0.14, HBA 5, HBD 1, PSA 45.46, QED 0.72
Compound (SMILES): Nc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: CITJDWIHQHOAFD-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 372.45, ALogP 2.03, HBA 6, HBD 2, PSA 101.45, QED 0.62
Compound (SMILES): CCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: QYNGEGPYZQDJLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 1095.5 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.48, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OSKAUUHELWXKCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 5051.5 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.55, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: SEKPGYNINLEQAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 1842 nM (pChEMBL 5.739999771118164)
Descriptors: MW 363.5, ALogP 4.73, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: UQLPHQTVCDGSMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 871.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 411.55, ALogP 5.4, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1.O=C(O)C(=O)O
InChIKey: WWXXBKMUWRZJRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 52495.5 nM (pChEMBL 4.28000020980835)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccc(C)cc2)C1.O=C(O)C(=O)O
InChIKey: DIINCAPSZJSTCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 349.47, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIKey: HEIOPGPLZVQXDP-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.44, ALogP 3.43, HBA 4, HBD 1, PSA 72.26, QED 0.92
Compound (SMILES): CC1=C(C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: RPQYCEYLWVFLBS-FUJBVNLPSA-N
Target: Cellular retinoic acid-binding protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: P22935
Assay: Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 2
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 272.39, ALogP 4.97, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ADFBVAUNEXEYJP-KHVQSSSXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against Cholecystokinin type B receptor expressed in CHO cells on the rat brain.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1106.27
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: BINQUROWAKHZJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 100.7 nM (pChEMBL 7)
Descriptors: MW 335.45, ALogP 3.95, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): S=C(SSC(=S)N1CCOCC1)N1CCOCC1
InChIKey: KKVYOWPPMNSLCP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 324.52, ALogP 1.6, HBA 6, HBD 0, PSA 24.94, QED 0.49
Compound (SMILES): S=C(SSC(=S)N1CCCCC1)N1CCCCC1
InChIKey: KNBRWWCHBRQLNY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin)
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 320.57, ALogP 3.91, HBA 4, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WWFGVTCZQZISDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 636.72, ALogP 6.8, HBA 7, HBD 1, PSA 76.34, QED 0.19
Compound (SMILES): O=C(CCCN1CCOCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IXCRAIPNQOAOGF-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Gln165Ala mutant type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 583.57, ALogP 5.55, HBA 4, HBD 2, PSA 74.43, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: BIHPYGVYKSQDLA-SQJMNOBHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition constant (Ki) against human bovine trypsin was determined
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FZCNLBNYMINNCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 1653.8 nM (pChEMBL 5.78000020980835)
Descriptors: MW 335.45, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)Oc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: RDNBKWZNJOENSF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 16753.5 nM (pChEMBL 4.78000020980835)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC(C)C)C1.O=C(O)C(=O)O
InChIKey: XDJKUYGHZCAUNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 844.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 287.4, ALogP 3.22, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1
InChIKey: DPSJSZQSAMCEEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 399.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.57, ALogP 5.85, HBA 3, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)Oc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: RJTFLNTYBWZYMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 4069.7 nM (pChEMBL 5.389999866485596)
Descriptors: MW 307.39, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1cccc(C)c1
InChIKey: SHKXZHVNPHEEQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibiting activity of the compound was determined against human Monoamine oxidase B
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ccnc(NC[C@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: OOIJQVADMZQMAU-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive inhibition of GnRH-stimulated extracellular acidification in cells expressing recombinant rat GnRH receptor
Measurement: Kd = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: UWYANTZRSJRLJO-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): CC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: BYHSFJNWVLBCIM-YTYRTVNFSA-N
Target: Cellular retinoic acid-binding protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: P22935
Assay: Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 2
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(=O)ON(C(C)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GWYBSWWLKXEDLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.71, ALogP 1.36, HBA 5, HBD 0, PSA 80.75, QED 0.77
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1/C=CCCC1
InChIKey: KGGAJOWMYFTOQC-FMCGOZDLSA-N
Target: Cellular retinoic acid-binding protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: P22935
Assay: Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 2
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 244.33, ALogP 4.19, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): N[C@@H](Cn1nc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: ZNCDBRBMBIJVRT-REOHCLBHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 4 expressed in HEK293 cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 279.05, ALogP -1.89, HBA 6, HBD 3, PSA 131.07, QED 0.59
Compound (SMILES): CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
InChIKey: FIVPIPIDMRVLAY-RBJBARPLSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.4, ALogP -0.3, HBA 6, HBD 2, PSA 81.08, QED 0.64
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1
InChIKey: KRHPBWNETCEFGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.41, ALogP 3.01, HBA 4, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-NYVOZVTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition against delta-opioid receptor using [3H]DPDPE radioligand.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): Nc1cccc(-c2ccc(S(=O)(=O)N(CCCO)c3ccnn3-c3ccccc3)cc2)c1
InChIKey: HZQQKPOAORIYIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.55, ALogP 3.7, HBA 6, HBD 2, PSA 101.45, QED 0.4
Compound (SMILES): N[C@@H](Cn1nc(Cl)c(=O)[nH]c1=O)C(=O)O
InChIKey: UBGQQPPNOYSQQD-REOHCLBHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 4 expressed in HEK293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 234.6, ALogP -2, HBA 6, HBD 3, PSA 131.07, QED 0.55
Compound (SMILES): CCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: MFVUNOMUMRZZRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.46, ALogP 3.79, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): C=CCc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1
InChIKey: GAGXHBRIMKMDCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.45, ALogP 3.43, HBA 4, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): Cc1nn(C[C@H](N)C(=O)O)c(=O)[nH]c1=O
InChIKey: SNQRPZWKEMQXLW-BYPYZUCNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 4 expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 214.18, ALogP -2.35, HBA 6, HBD 3, PSA 131.07, QED 0.52
Compound (SMILES): N[C@@H](Cn1ncc(=O)[nH]c1=O)C(=O)O
InChIKey: YUUMCVSQULVXBC-VKHMYHEASA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 4 expressed in HEK293 cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 200.15, ALogP -2.66, HBA 6, HBD 3, PSA 131.07, QED 0.49
Compound (SMILES): N[C@@H](Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)O
InChIKey: IEBVITXSHAFLJR-VKHMYHEASA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 4 expressed in HEK293 cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 244.16, ALogP -2.14, HBA 7, HBD 3, PSA 161.32, QED 0.4
Compound (SMILES): N[C@@H](Cn1nc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: PPGDECVBLABBED-REOHCLBHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 4 expressed in HEK293 cells
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.05, ALogP -2.05, HBA 6, HBD 3, PSA 131.07, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: YMIKUHVSRFHPOP-YRNVUSSQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.37, ALogP 4.47, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CC(C)CCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ONNFKCYTAUOSTA-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.51, ALogP 3.7, HBA 5, HBD 1, PSA 81.22, QED 0.63
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 4 expressed in HEK293 cells
Measurement: Ki = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CC(C)N(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: XBGCSAANSNGXGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.45, ALogP 3.06, HBA 5, HBD 1, PSA 81.22, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: PIFUHBCTWDDLGY-WEVVVXLNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 4.31, HBA 3, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): C=CCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: HEXQQYAWGOWNGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 397.5, ALogP 3.18, HBA 5, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): C[C@@H](NC(=O)C[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3)C(=O)O
InChIKey: WXHYEGIBJUBXKC-UOIQZMMFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 623.79, ALogP 4.67, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FBOMGZSDZMQJJV-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.42, ALogP 2.67, HBA 5, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): NCCCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: GNABAVXBUDZPFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.53, ALogP 2.34, HBA 6, HBD 2, PSA 101.45, QED 0.53
Compound (SMILES): CN(CCCN(C)CCc1ccccc1)CCOC(c1ccccc1)c1ccccc1
InChIKey: FFZXXMKWEGRDRF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 416.61, ALogP 5.29, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): O=C1CN(CCc2ccccc2)CCN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UKJAARKQBNAPHJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.53, ALogP 4.46, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): CN(C)CCc1c[nH]c2cc3c(cc12)OCCC3
InChIKey: JLWIAKOXJGKMDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1C receptor in pig choroid plexus using [3H]mesulergine as radioligand
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.34, ALogP 2.6, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccccc1C
InChIKey: SXSUDGOMXIPDMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibiting activity of the compound was determined against human Monoamine oxidase B
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): Fc1ccc(C(OCCNCCCNCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AFTYGKFAHDIZJA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 424.54, ALogP 4.88, HBA 3, HBD 2, PSA 33.29, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1)NCCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DBQULVOZIKDPMG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 438.52, ALogP 4.41, HBA 3, HBD 2, PSA 50.36, QED 0.41
Compound (SMILES): CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LDCWRCFCYHTIGC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 580.67, ALogP 7.02, HBA 4, HBD 0, PSA 24.94, QED 0.14
Compound (SMILES): O=C1CN(CCOC(c2ccccc2)c2ccccc2)CCN1CCCc1ccccc1
InChIKey: KSRAFZQYEJWAQE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for its affinity by the inhibition of [125I]RTI-55 binding at norepinephrine transporter (NET) transfected in HEK cells
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 428.58, ALogP 4.57, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: SFYGUCXIALDIAY-NLQWVURJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition was measured against Human Coagulation factor X
Measurement: Ki > 33700 nM (pChEMBL 4.4720001220703125)
Descriptors: MW 468.61, ALogP -0.47, HBA 6, HBD 5, PSA 157.48, QED 0.19
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: PFLZMOIIUQZDNV-QMBKNIKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition was measured against Human Coagulation factor X
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 504.64, ALogP 0.54, HBA 6, HBD 5, PSA 157.48, QED 0.2
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OUCSEDFVYPBLLF-KAYWLYCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.64, ALogP 6.79, HBA 5, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C
InChIKey: FRPRNNRJTCONEC-COPCDDAFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1
Measurement: Ki = 122.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-BWAGFHJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C
InChIKey: FRPRNNRJTCONEC-STZQEDGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): NC(N)=NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](N)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: UZQIKIUBTZPCAO-YWUTZLAHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition was measured against Human Coagulation factor X
Measurement: Ki > 33700 nM (pChEMBL 4.4720001220703125)
Descriptors: MW 314.42, ALogP -1.84, HBA 5, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): CN(CCOC(c1ccccc1)c1ccccc1)CCN(C)CCc1ccc(F)cc1
InChIKey: NVIYCTHUJATAOR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.57, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): CN(CCCc1ccccc1)CCCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: WGJCAKQLYZFCSH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.64, ALogP 5.68, HBA 3, HBD 0, PSA 15.71, QED 0.33
Compound (SMILES): Ic1cncc(OC[C@@H]2CCN2)c1
InChIKey: RKVRGRXOYDTUEY-QMMMGPOBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.1, ALogP 1.43, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity Phenotypic Cellular interaction (Agonist activity for hGPR54 (C-terminal ethyl amide)) EUB0000350a EDNRB
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): C#CCN(CC1CCc2nc(N)nc(N)c2C1)c1cc(OC)c(OC)c(OC)c1
InChIKey: GSNSXRQZCOZUTN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 397.48, ALogP 1.91, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: ZOVQSSMFGDAFDJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.49, ALogP 4.02, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AWHFBFFVXKIBQI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.48, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.44
Compound (SMILES): CCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: RNNCMVHNZGHSLY-ICTSCBFQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 544.65, ALogP 5.42, HBA 6, HBD 2, PSA 97.33, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ZEWLJLWJGKUOCE-UTALAWHWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1244.44
Compound (SMILES): COc1cc(CN(C)CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: ZONAULPBABNWOR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 387.48, ALogP 1.9, HBA 8, HBD 2, PSA 108.75, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: FDHOXGIXMNBPSE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.9, ALogP 5.76, HBA 6, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2cc3c(cc2C)N(C)CCC3(C)C)cc1
InChIKey: NHPSIGTUSHGWRX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.47, ALogP 4.51, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: KHGCQSCIWKUGDL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 294.27, ALogP 1.03, HBA 6, HBD 2, PSA 92.39, QED 0.55
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(c2ccccc2F)c2ccccc21
InChIKey: CSLQDBKCYLRNLU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 517.61, ALogP 5.14, HBA 4, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: NQHSMRHMUBKGPZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for Inhibition of [3H]NE Uptake in rat parietal/occipital cortex
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 433.16, ALogP 5.32, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): Nc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: WXPDCELKHNMODS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.79, ALogP 4, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: BJCWVHPCCLIDDY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.77, ALogP 4.33, HBA 6, HBD 2, PSA 109.63, QED 0.41
Compound (SMILES): Oc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DTGDQRLXHBUCRM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC(N)=O)N1CC(=O)N2CCC[C@H]2C1=O
InChIKey: DNVVWPSQSKLWQF-QWRGUYRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in presence of Gpp(NH)p calculated for the low affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 324.38, ALogP -1.16, HBA 4, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Br)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: WYTZRUHINMRSQZ-BNQLQADTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 613.56, ALogP 6.87, HBA 3, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: DWSOZYFSYVOVOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was tested for its affinity towards 5-hydroxytryptamine 1C receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 2.71, HBA 4, HBD 2, PSA 74.59, QED 0.68
Compound (SMILES): c1ccc(Nc2nc[nH]c3nnc(Nc4ccccc4)c2-3)cc1
InChIKey: IZWVMBDZDRQDDZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 302.34, ALogP 3.79, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): CN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1
InChIKey: TVRFABREAYQAQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA Uptake at Dopamine transporter in rat cortex was measured by liquid scintillation spectrometry
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 295.38, ALogP 2.71, HBA 3, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)C2CN(C)CCC2(O)c2ccc(C)cc2)cc1
InChIKey: SWFNNRQTSSTAGB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for Inhibition of [3H]NE Uptake in rat parietal/occipital cortex
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.44, ALogP 3.33, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RZERRLOTRSJIAW-FWOIXCLGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 534.66, ALogP 6.1, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DNJKYTRZNPUEST-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.41, ALogP 0.63, HBA 5, HBD 4, PSA 161.45, QED 0.61
Compound (SMILES): CC(O)C(O)Nc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: MUKOBXLJRSKVDC-NLABRGIPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 623.75, ALogP 5.22, HBA 6, HBD 5, PSA 134.24, QED 0.17
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2-c1ccccc1
InChIKey: CGWOMXNQGSNOHL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nc(N)c2c(Nc3cccc(Cl)c3)[nH]nc2n1
InChIKey: YASYSLUSCVNMAJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 275.7, ALogP 1.91, HBA 6, HBD 4, PSA 118.53, QED 0.57
Compound (SMILES): Clc1cccc(Nc2[nH]cnc3nnc(NCc4ccccc4)c2-3)c1
InChIKey: BEXPELAOVIOQHQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.81, ALogP 4.31, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): CN(C)c1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DBMNQXNYFIEZLF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.86, ALogP 4.56, HBA 6, HBD 3, PSA 81.76, QED 0.47
Compound (SMILES): CCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: NMBIPAUSMWERKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.51, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): C[Si](C)(C)c1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: YAEKSAQPMXIOQF-QKPAOTATSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Tested in vitro for the inhibition constant against human lysosomal alpha-glucosidase
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.48
Compound (SMILES): C[Si](C)(C)CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: LSSAZCXUMNMRSK-WRWGMCAJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 277.44