lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: KYARBIJYVGJZLB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)C2)cc1
InChIKey: JTDVOOWYOMRNCY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 475.66, ALogP 4.37, HBA 6, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DUDALCZPYHIGIR-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5H-5-lambda4,6-lambda4-dipyrrolo[1,2-c:2,1-f ][1,3,2]diazaborinin-3-yl)-propanamido)hexanamido)ethyl)amino)-3-oxopropyl)amino)-4Hbenzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr by furimazine-based NanoBRET assay
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.21, ALogP -1.56, HBA 12, HBD 7, PSA 244.14, QED 0.16
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1cccc(Oc2ccccc2)c1
InChIKey: OOSNAMAGFDJCOX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 2515 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.44, ALogP 3.46, HBA 4, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1cccc(-c2ccccc2)c1
InChIKey: NFOKDQFOZKHORJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 374.44, ALogP 3.33, HBA 3, HBD 3, PSA 78.43, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc2c(/N=N/c3cccc4ccccc34)c(O)cc(S(=O)(=O)O)c2c1
InChIKey: SPXSGSRQIABMJW-QURGRASLSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant GST-PRMT1 expressed in BL21 cells
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 423.41, ALogP 5.27, HBA 7, HBD 2, PSA 142.46, QED 0.2
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: ABOQIBZHFFLOGM-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 610.04, ALogP -1.9, HBA 12, HBD 7, PSA 264.37, QED 0.13
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: XINNBNKQDAPZQI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 5363 nM (pChEMBL 5.269999980926514)
Descriptors: MW 388.47, ALogP 3.3, HBA 3, HBD 3, PSA 78.43, QED 0.31
Compound (SMILES): O=C(NO)/C(=C\c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: HJPWSHCUMPAXLD-GDNBJRDFSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 314.32, ALogP 2.03, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
InChIKey: CEQFOVLGLXCDCX-WUKNDPDISA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 269.3, ALogP 3.87, HBA 4, HBD 1, PSA 65.26, QED 0.86
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: RZCIEJXAILMSQK-JXOAFFINSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Evaluated for the Non-competitive inhibition constant Ki against TdR varied rat cytoplasmic soluble thymidine kinase
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 498.17, ALogP -2.19, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: AHCYMLUZIRLXAA-SHYZEUOFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 468.14, ALogP -1.47, HBA 11, HBD 6, PSA 244.14, QED 0.24
Compound (SMILES): O=C(CCc1cc(O)c(O)c(O)c1)NCc1ccc(C(=O)O)cc1
InChIKey: SLTJJPLPLNQLFV-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 331.32, ALogP 1.75, HBA 5, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)Cc1cc(O)c(O)c(O)c1
InChIKey: AINJJVVIFJLGGL-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 317.3, ALogP 1.99, HBA 5, HBD 5, PSA 127.09, QED 0.55
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: BQJWHJWAEOHVCK-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 498.17, ALogP -1.85, HBA 12, HBD 6, PSA 253.37, QED 0.2
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VPWNQTHUCYMVMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from ROR gamma (unknown origin) by competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.28, ALogP 1.93, HBA 4, HBD 2, PSA 74.6, QED 0.85
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1ccccc1
InChIKey: BOQZRPQZGWWCDJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 264.32, ALogP 1.47, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): O=C(NO)/C(=C/c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: HJPWSHCUMPAXLD-XNTDXEJSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.32, ALogP 2.03, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMLMACJWHPHKGR-NCOIDOBVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HPDQGYIGIVCECG-YWGUVQAUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 696.23, ALogP -3.92, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WEAYCYAIVOIUMG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 246.33, ALogP 3.14, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1ccccc1
InChIKey: WODYKKMWHBZSIB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 278.35, ALogP 1.51, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCCCc1ccccc1
InChIKey: LWOGBOMCWPBDNJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 306.41, ALogP 2.29, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2ccccc2n(O)c1=O
InChIKey: SSDMOPVNOCRVRW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.3, ALogP 2.31, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): O=C(NO)/C(=C\c1ccccc1)C(=O)NCCCCc1ccccc1
InChIKey: SSMFYKLOASBXPA-SDXDJHTJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.41, ALogP 2.71, HBA 3, HBD 3, PSA 78.43, QED 0.17
Compound (SMILES): Cc1cc(O)c(O)c(O)c1
InChIKey: NYUABOGYMWADSF-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 140.14, ALogP 1.11, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): O=C(O)c1ccc(O)c(O)c1O
InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 170.12, ALogP 0.5, HBA 4, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: RJZLOYMABJJGTA-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.16, ALogP -2.53, HBA 12, HBD 7, PSA 270.16, QED 0.19
Compound (SMILES): CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1
InChIKey: UVSACKAENHNCEZ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.35, ALogP 2.37, HBA 6, HBD 0, PSA 86.74, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: LOEZGUJVZCKNSF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 332.44, ALogP 2.64, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N1CCCc2ccccc21
InChIKey: DUTMMGOTPCTIIS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 290.36, ALogP 2.13, HBA 3, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1ccc(F)cc1
InChIKey: GMLIKAZJCGOHNA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 3896 nM (pChEMBL 5.409999847412109)
Descriptors: MW 282.31, ALogP 1.61, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): O=C(NCCCCc1ccccc1)c1cc2ccccc2n(O)c1=O
InChIKey: YPQLADZLQVQILL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 2.99, HBA 4, HBD 2, PSA 71.33, QED 0.54
Compound (SMILES): N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=S
InChIKey: UWTUUIWWVPWHAA-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.22, ALogP -1.17, HBA 12, HBD 7, PSA 253.09, QED 0.16
Compound (SMILES): CC(C)(C)C(=O)N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=S
InChIKey: YDDXXQBOCIZVFB-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 583.34, ALogP 0.04, HBA 12, HBD 7, PSA 256.17, QED 0.15
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: SQJQLYOMPSJVQS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.3, ALogP 1.92, HBA 4, HBD 2, PSA 108.74, QED 0.89
Compound (SMILES): c1ccc2c(c1)sc1ccccc12
InChIKey: IYYZUPMFVPLQIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 184.26, ALogP 4.05, HBA 1, HBD 0, PSA 0, QED 0.49
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1ccc(Cl)cc1
InChIKey: LUOBGWSINJEFCD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.77, ALogP 2.12, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1cccc2ccccc12
InChIKey: LKSDCWKLCIXACF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 314.39, ALogP 2.62, HBA 3, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1cccc(Oc2ccccc2)c1
InChIKey: WLBCVWIAECPTBK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.42, ALogP 3.26, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](C=O)NC(C)=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
InChIKey: LAQPKDLYOBZWBT-NYLDSJSYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Compound was evaluated for the Selectin E binding activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 820.75, ALogP -9.39, HBA 22, HBD 15, PSA 410.71, QED 0.06
Compound (SMILES): O=C(O)Cc1cccc(-c2ccccc2OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: LBGKJHAXPFBMEW-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 380.35, ALogP 3.32, HBA 6, HBD 4, PSA 124.29, QED 0.3
Compound (SMILES): CC(=O)N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=S
InChIKey: NKLAEOKLJQXFBS-PEBGCTIMSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 541.26, ALogP -0.99, HBA 12, HBD 7, PSA 256.17, QED 0.15
Compound (SMILES): Nc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: ZPXMYTAGGGFLIP-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 499.16, ALogP -2.92, HBA 13, HBD 8, PSA 290.39, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: WXPWTKPQXYLOJH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.33, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.86
Compound (SMILES): O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccccc1
InChIKey: ODBGQZOSULKBDH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.46, HBA 4, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCc1ccccc1
InChIKey: REGWGKFAHRVODY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.49, ALogP 3.89, HBA 4, HBD 3, PSA 87.66, QED 0.2
Compound (SMILES): O=C(O)Cc1cccc(-c2ccccc2NC(=O)Cc2cc(O)c(O)c(O)c2)c1
InChIKey: GECTXBKUTWTTMG-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 393.4, ALogP 3.28, HBA 5, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=C(O)Cc1cccc(-c2ccccc2NC(=O)CCc2cc(O)c(O)c(O)c2)c1
InChIKey: OCFGEGWZWWXZQQ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 407.42, ALogP 3.67, HBA 5, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): [N-]=[N+]=Nc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: DYVGSULTDVJPTN-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 525.15, ALogP -1.56, HBA 13, HBD 7, PSA 313.13, QED 0.08
Compound (SMILES): O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1
InChIKey: DTXSHIHLPJTPHO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 4.28, HBA 4, HBD 3, PSA 87.66, QED 0.18
Compound (SMILES): O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: KCSPUIMTVAEJDR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 458.56, ALogP 4.62, HBA 4, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): O=C(O)Cc1cccc(-c2ccccc2NC(=O)CCCNC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: POXVEIKQTLMBDN-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 464.47, ALogP 3.25, HBA 6, HBD 6, PSA 156.19, QED 0.21
Compound (SMILES): O=C(Cc1cc(O)c(O)c(O)c1)Nc1cccc(C(=O)O)c1
InChIKey: FBTXRGUTPQFQMS-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.27, ALogP 1.68, HBA 5, HBD 5, PSA 127.09, QED 0.55
Compound (SMILES): O=c1[nH]c2ccccc2c(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: XGHLQYNFUUFQBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK by non-radioactive immunosorbent assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 316.34, ALogP 4.4, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: BCPJXIHLEGELNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK by non-radioactive immunosorbent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.34, ALogP 4.4, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: BOCQIRYQTWRJMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK by non-radioactive immunosorbent assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 282.32, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCc2ccccc2C1
InChIKey: RLZHQEJBZBXYOX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.48, ALogP 3.73, HBA 4, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: DJLHUFQQCHZLEK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.88, ALogP 4.11, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): O=C(CCc1cc(O)c(O)c(O)c1)Nc1cccc(C(=O)O)c1
InChIKey: SIPFYLFVHRBZAL-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 317.3, ALogP 2.07, HBA 5, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)Cc2cc(O)c(O)c(O)c2)c1
InChIKey: MGQZCYRVONIJQR-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.3, ALogP 1.61, HBA 5, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)CCc2cc(O)c(O)c(O)c2)c1
InChIKey: AFZJAEOZRFMRRE-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.32, ALogP 2, HBA 5, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): CC(C)c1noc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: AAQCZWGHNUPNMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK by non-radioactive immunosorbent assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 282.32, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: INCUDSXJGYOOBU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 458.44, ALogP 4.48, HBA 4, HBD 3, PSA 87.66, QED 0.26
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)Cc2cc(O)c(O)c(O)c2)s1
InChIKey: DRVCBASQTDRSEY-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.42, ALogP 3.34, HBA 6, HBD 5, PSA 127.09, QED 0.4
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)CCc2cc(O)c(O)c(O)c2)s1
InChIKey: KBSJBLIFCLOXMF-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 413.45, ALogP 3.73, HBA 6, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: GJBWQDWUWPUOOP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 1011 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 1.71, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCCCCc1ccccc1
InChIKey: WBIXUIDQAJRMSZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 2.49, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): O=C(Cc1cc(O)c(O)c(O)c1)N[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: WKKAUWRJIMHJHG-MGCOHNPYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.32, ALogP 1.11, HBA 5, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=C(CCc1cc(O)c(O)c(O)c1)N[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: MMSKVGWCYLQTQR-XYPYZODXSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 323.35, ALogP 1.5, HBA 5, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=C(Cc1cc(O)c(O)c(O)c1)NCc1ccc(C(=O)O)cc1
InChIKey: HHDPBSRQOYJKJX-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 317.3, ALogP 1.36, HBA 5, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(CCN3CCCCC3)n2Cc2ccccc2)c(C)c1
InChIKey: PLBSRBWBXBTGAA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 463.65, ALogP 4.7, HBA 6, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1)NCCc1ccccc1
InChIKey: MEYBQPYUGFRCTC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 464.64, ALogP 3.72, HBA 6, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NC1Cc2ccccc2C1
InChIKey: AWMKPJYVJXCYSP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 324.38, ALogP 1.63, HBA 3, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: UGPZUCHLXPIABX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 366.46, ALogP 2.83, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIKey: NJQHZBRWPXRTIW-UHFFFAOYSA-N
Target: Deoxyribonuclease gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13609
Assay: Inhibition of human recombinant DNase gamma expressed in Rosetta DE3 cells assessed as increase in acid soluble DNA after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 495.28, ALogP 5.2, HBA 8, HBD 3, PSA 138.44, QED 0.29
Compound (SMILES): Fc1ccc(Cn2nnnc2C(c2ccccc2F)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: VLTCVGABAUANGJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 452.55, ALogP 4.04, HBA 6, HBD 0, PSA 50.08, QED 0.57
Compound (SMILES): C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN(CC)CC
InChIKey: MTDJLYRNZKODDY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.55, ALogP 4.93, HBA 5, HBD 1, PSA 56.36, QED 0.42
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: OCJCXTOYNOEDCS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 367.45, ALogP 1.7, HBA 4, HBD 2, PSA 72.88, QED 0.46
Compound (SMILES): Cc1ccc(-n2c(C)nnc2SCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WJABKWBLECVSTB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 435.6, ALogP 3.76, HBA 6, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): Cc1cc(CN2CCN(C)CC2)ccc1NC(=O)CSc1nnc(C)n1-c1ccccc1
InChIKey: NCUOTEHZEQAFPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.61, ALogP 3.36, HBA 7, HBD 1, PSA 66.29, QED 0.56
Compound (SMILES): Nc1cc(N)c(N)cc1N
InChIKey: ANUAIBBBDSEVKN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 138.17, ALogP 0.02, HBA 4, HBD 4, PSA 104.08, QED 0.38
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIKey: FOZULPNUJYPJRF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.38, ALogP 1.94, HBA 3, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: HPODXRZHNDBMJC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 316.33, ALogP 1.81, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1
InChIKey: MDFALTKCDXYVEX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 332.79, ALogP 2.32, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N
InChIKey: WVYMEHMNEMRCEL-SFVWPUANSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.39, ALogP 4.11, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: PCGISRHGYLRXSR-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA by TRF assay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 504.5, ALogP 3.54, HBA 7, HBD 6, PSA 190.33, QED 0.23
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)CCCc2ccc(O)c(O)c2O)s1
InChIKey: IFMDHVNLKUVJIU-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 427.48, ALogP 4.12, HBA 6, HBD 5, PSA 127.09, QED 0.34
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)CCc2ccc(O)c(O)c2O)s1
InChIKey: KQKDZICPZJFAJG-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.45, ALogP 3.73, HBA 6, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): CN1CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-XUVXKRRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)/C=C/c2cc(O)c(O)c(O)c2)s1
InChIKey: XQGGTSYFQWFPNV-VMPITWQZSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 411.44, ALogP 3.81, HBA 6, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)/C=C/c2ccc(O)c(O)c2O)s1
InChIKey: AUAHHVYUXMHSDO-UXBLZVDNSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 411.44, ALogP 3.81, HBA 6, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-AABGKKOBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]-NMS radioligand using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2cccc(-c3ccc(O)c(O)c3O)c2)s1
InChIKey: QGYWYIDXKZJFHK-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2cccc(-c3cc(O)c(O)c(O)c3)c2)s1
InChIKey: XAMINBCJYQBVJF-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1-c1ccc(C(=O)O)s1)c1cccc(-c2ccc(O)c(O)c2O)c1
InChIKey: UWEWOIYXLWDCAV-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 447.47, ALogP 5.15, HBA 6, HBD 5, PSA 127.09, QED 0.27
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JNDQWNMDDVQDNC-CMXBXVFLSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)cc2)s1
InChIKey: SERRSGRGANILJR-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2ccc(-c3ccc(O)c(O)c3O)cc2)s1
InChIKey: UAVDYRZYPVHLQZ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2cccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)c2)s1
InChIKey: GKJTVNPDAWUFJJ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)Cc2cccc(-c3ccc(O)c(O)c3O)c2)s1
InChIKey: DHNMCYGWIHVBMU-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 475.52, ALogP 5.01, HBA 6, HBD 5, PSA 127.09, QED 0.24
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JNDQWNMDDVQDNC-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-NFQNBQCWSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-SXWPHCFWSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-HWAJWLCKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): CN1CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: UJXAGMVNACHDOG-RBUKOAKNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 325.48, ALogP 4.11, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-CCXMUWKTSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)CCc1cc(O)c(O)c(O)c1
InChIKey: GMYGPJIWWTWLKU-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.32, ALogP 2.38, HBA 5, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: UJXAGMVNACHDOG-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 325.48, ALogP 4.11, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1c(NC(=O)CCc2cc(O)c(O)c(O)c2)cccc1C(=O)O
InChIKey: ZJJCGXHVYXDZNP-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 331.32, ALogP 2.38, HBA 5, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): CN1CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-ZCNNSNEGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)Cc2ccc(O)c(O)c2O)s1
InChIKey: WFPXZTZOOKFHLC-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.42, ALogP 3.34, HBA 6, HBD 5, PSA 127.09, QED 0.4
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)CCCc2cc(O)c(O)c(O)c2)s1
InChIKey: RFNMJKDVASSNQO-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of human E-selectin after 2 hrs
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 427.48, ALogP 4.12, HBA 6, HBD 5, PSA 127.09, QED 0.34
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-HSALFYBXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VUVASMYWPNXOGI-TUFLPTIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 588.71, ALogP -1.04, HBA 9, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): CSc1cccc2c1C(=O)N1CCNCC21
InChIKey: OUSYFWWSFRQVIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 234.32, ALogP 1.51, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc6c5OP(=O)(OC[C@@H]5C=C[C@H](n7cc(C)c(=O)[nH]c7=O)O5)OC6)c4O3)O2)c(=O)[nH]c1=O
InChIKey: KHOMSKKMHVGQFN-QIKIAYFISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 782.59, ALogP 4.05, HBA 16, HBD 2, PSA 217.7, QED 0.18
Compound (SMILES): Cc1cc2c(c(-c3cc(C)cc4c3OP(=O)(OC[C@@H]3C=C[C@H](n5cc(C)c(=O)[nH]c5=O)O3)OC4)c1)OP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: LCENIOIBBAMNNL-QQYNWQQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 810.65, ALogP 4.66, HBA 16, HBD 2, PSA 217.7, QED 0.17
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)c(=O)[nH]c1=O
InChIKey: OQMPUIYQXGGVDT-GQODUDPDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 468.4, ALogP 3.7, HBA 8, HBD 1, PSA 108.85, QED 0.45
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4ccccc4O3)O2)c(=O)[nH]c1=O
InChIKey: NEUXRWCLDPVEMR-OHDXJBIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.3, ALogP 2.03, HBA 8, HBD 1, PSA 108.85, QED 0.63
Compound (SMILES): NC(=O)[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-WIPQRNIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 0.898 nM (pChEMBL 9.050000190734863)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21