lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2
InChIKey: UBLFSMURWWWWMH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 346.35, ALogP 3.69, HBA 4, HBD 2, PSA 111.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: NPAUELDNSYIBKW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 371.42, ALogP 3.34, HBA 5, HBD 2, PSA 101.3, QED 0.72
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccccc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: OZMTYSVXLMTSOY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 855.04, ALogP 7.74, HBA 10, HBD 2, PSA 169.88, QED 0.05
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)cc1
InChIKey: MEVKTCLYZDLDLJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 873.1, ALogP 9.62, HBA 8, HBD 2, PSA 143.58, QED 0.05
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
InChIKey: YMGXUJCEBOCIIT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 388.47, ALogP 3.15, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): c1ccc(-c2n[nH]c3c2oc2ccccc23)cc1
InChIKey: DZQLVVLATXPWBK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 234.26, ALogP 3.98, HBA 2, HBD 1, PSA 41.82, QED 0.54
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12
InChIKey: AWDORCFLUJZUQS-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibitory constant against ROCK1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: GNALBMXZWTYWAG-OAQYLSRUSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.92, ALogP 3.15, HBA 3, HBD 3, PSA 85.43, QED 0.59
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BAXOHAOVTUBOIA-SFHVURJKSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.88, ALogP 1.87, HBA 4, HBD 4, PSA 114.11, QED 0.51
Compound (SMILES): O=C(NC1(C(=O)N2CCC(O)CC2)CCCC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SUMHUPSJPVPBRT-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.88, ALogP 2.85, HBA 3, HBD 3, PSA 85.43, QED 0.75
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1cc2ccccc2[nH]1
InChIKey: SRZJSPRRPFSGPT-NRFANRHFSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 391.47, ALogP 2.49, HBA 3, HBD 3, PSA 85.43, QED 0.62
Compound (SMILES): CN(C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: HTDSDCIJZUTHGR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Macacine herpesvirus 1
UniProt: A3RLP8
Assay: Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.4, ALogP 2.62, HBA 7, HBD 2, PSA 79.1, QED 0.65
Compound (SMILES): O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCO
InChIKey: JHBXNPBKSPYOFT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.33, ALogP 1.64, HBA 6, HBD 3, PSA 95.83, QED 0.6
Compound (SMILES): Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
InChIKey: GDSJFNUFUQXAIP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 444.58, ALogP 4.42, HBA 6, HBD 1, PSA 74.25, QED 0.64
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: SFTBITFMIRXEJU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 900.04, ALogP 7.64, HBA 12, HBD 2, PSA 213.02, QED 0.03
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccccn1
InChIKey: KSIJQEIPQOSVMO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 786.03, ALogP 9.46, HBA 6, HBD 2, PSA 120.94, QED 0.06
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(O)c(C(=O)OC)c1
InChIKey: SMJCEWSYWIMLBN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 859.08, ALogP 9.56, HBA 8, HBD 3, PSA 154.58, QED 0.05
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: OQKKHBQRSLDTMC-NRFANRHFSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 409.46, ALogP 2.63, HBA 3, HBD 3, PSA 85.43, QED 0.61
Compound (SMILES): Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12
InChIKey: XVECMUKVOMUNLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibitory activity against human ERK2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.35, ALogP 2.92, HBA 6, HBD 2, PSA 97.78, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1F)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: QMJHLMFORFSFQM-NRFANRHFSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.91, ALogP 3.28, HBA 3, HBD 3, PSA 85.43, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1Cl)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HJMXVPPJJMSWFO-NRFANRHFSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.36, ALogP 3.8, HBA 3, HBD 3, PSA 85.43, QED 0.54
Compound (SMILES): Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Macacine herpesvirus 1
UniProt: A3RLP8
Assay: Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation
Measurement: IC50 = 84400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 253.26, ALogP -0.9, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): Nc1nc2c(ncn2CCCCO)c(=O)[nH]1
InChIKey: DVQJDXCYEPGOCF-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity towards HSV-1 thymidine kinase was determined
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 223.24, ALogP -0.53, HBA 6, HBD 3, PSA 109.82, QED 0.6
Compound (SMILES): O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2[nH]cnc12
InChIKey: IOWPKEYIXBBDOQ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Macacine herpesvirus 1
UniProt: A3RLP8
Assay: Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.22, ALogP 2.41, HBA 4, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)C3CCC(C)CC3)ccc2n1
InChIKey: PHNMAUWYEMWSDZ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 353.51, ALogP 5.15, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C)C(=O)NCCCC
InChIKey: NZBOJZUKBVATNV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 722.97, ALogP 8.71, HBA 5, HBD 2, PSA 108.05, QED 0.08
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
Target: Seminal ribonuclease (SINGLE PROTEIN), Bos taurus
UniProt: P00669
Assay: Inhibition of bovine seminal ribonuclease assessed as enzyme activity by spectrophotometric method at pH 6
Measurement: Ki = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: IXUVWSFVMMRSSZ-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 911.15, ALogP 9.03, HBA 10, HBD 2, PSA 169.88, QED 0.05
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1cccc(C(=O)OC)c1
InChIKey: JWDNNUHQSYZIOO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 843.08, ALogP 9.85, HBA 7, HBD 2, PSA 134.35, QED 0.06
Compound (SMILES): Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZRPYTUJUAJMJJ-BFHYXJOUSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Homo sapiens
UniProt: P07998
Assay: Activity at RNase A
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 346.34, ALogP 0.35, HBA 7, HBD 2, PSA 110.62, QED 0.77
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XXYIANZGUOSQHY-XLPZGREQSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Homo sapiens
UniProt: P07998
Assay: Activity at RNase A
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 322.21, ALogP -1.4, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIKey: IRFKBRPHBYCMQU-IVZWLZJFSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Homo sapiens
UniProt: P07998
Assay: Activity at RNase A
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 284.27, ALogP -0.94, HBA 7, HBD 2, PSA 110.62, QED 0.69
Compound (SMILES): O=C(O)/C=C/c1cc(CO)ccc1CO
InChIKey: VZNOANOBLUQMFL-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 208.21, ALogP 0.77, HBA 3, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
InChIKey: PWUOOJVYZQILBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1
InChIKey: DPDZHVCKYBCJHW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-fused rat CK1delta expressed in Escherichia coli using phosphorylated peptide TFRPRTSpSNASTIS as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.42, ALogP 3.68, HBA 5, HBD 2, PSA 103.12, QED 0.55
Compound (SMILES): O=P(O)(O)C(O)(COc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: NWIARQRYIRVYCM-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Inhibition of Saccharomyces cerevisiae GGPPS
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.32, ALogP 3.4, HBA 4, HBD 5, PSA 144.52, QED 0.34
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
InChIKey: RPWUBFVSFLXRCB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 365.52, ALogP 5.3, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CC3)cc12
InChIKey: PGJIKOYRDPOIMG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 311.39, ALogP 2.73, HBA 4, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
InChIKey: LPXVCPVAKUZWGD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.55, ALogP 5.54, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: BPQAKBINOKIJAR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 923.04, ALogP 8.75, HBA 10, HBD 2, PSA 169.88, QED 0.05
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(-c2ccccc2)cc1
InChIKey: NCKKYXOWVSUMCP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 861.14, ALogP 11.73, HBA 5, HBD 2, PSA 108.05, QED 0.05
Compound (SMILES): CCc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XACKNLSZYYIACO-YIZRAAEISA-N
Target: Thymidine kinase (SINGLE PROTEIN), Macacine herpesvirus 1
UniProt: A3RLP8
Assay: Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 256.26, ALogP -1.26, HBA 6, HBD 3, PSA 104.55, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey: XQFRJNBWHJMXHO-XVMARJQXSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Macacine herpesvirus 1
UniProt: A3RLP8
Assay: Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.1, ALogP -1.22, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): O=c1ccc2ccc(Oc3cc4ccc(O)cc4oc3=O)cc2o1
InChIKey: WNLKKLCKMRDNHF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of lyase activity of DNA polymerase beta
Measurement: IC50 = 38880 nM (pChEMBL 4.409999847412109)
Descriptors: MW 322.27, ALogP 3.4, HBA 6, HBD 1, PSA 89.88, QED 0.57
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)P(=O)(O)O
InChIKey: MZVWVRVNMXTDAK-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Inhibition of Saccharomyces cerevisiae GGPPS
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 563.46, ALogP 3.85, HBA 5, HBD 6, PSA 181.46, QED 0.17
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
InChIKey: COHPEUUUDGXEPG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.49, ALogP 4.14, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCCC1CCC(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)CC1
InChIKey: OUDZANWEQJRFFQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 395.55, ALogP 4.92, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(O)cc1
InChIKey: QDOQNPYWVXDESV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 801.04, ALogP 9.77, HBA 6, HBD 3, PSA 128.28, QED 0.05
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12
InChIKey: BXVNPOBNVRBOOV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 353.47, ALogP 3.9, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1
InChIKey: OKBVVJOGVLARMR-QSWIMTSFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.46, ALogP -0.54, HBA 10, HBD 4, PSA 184.51, QED 0.23
Compound (SMILES): COC(=O)CCCCCN1C(=O)NC(c2ccccc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: QZAYDXZAQOGXNO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.54, ALogP 4.5, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21
InChIKey: XSHQBIXMLULFEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CCn1cnc2c(N)nc(N(c3cccc(Cl)c3)[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: JHLFDBSTLNYPFS-LSDHHAIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 3.49, HBA 7, HBD 2, PSA 98.88, QED 0.71
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2ccc(-c3ccccc3)cc2)c1)P(=O)(O)O
InChIKey: MPBUFKZCEBTBSK-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Inhibition of Saccharomyces cerevisiae GGPPS
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.32, ALogP 3.56, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccccc1
InChIKey: IUCGAGJEXMKXPX-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 785.04, ALogP 10.06, HBA 5, HBD 2, PSA 108.05, QED 0.06
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(I)cc1)N(CCN1CCOCC1)C(=O)CCCNC(=O)c1ccccc1
InChIKey: RSFNVNGLCOECEN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 634.56, ALogP 3.62, HBA 5, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): COC(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: CFTKGTACQNABQW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 526.63, ALogP 6.17, HBA 5, HBD 1, PSA 84.94, QED 0.24
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O
InChIKey: PSVUSJKZJQMCSP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 261.31, ALogP 2, HBA 3, HBD 3, PSA 98.21, QED 0.79
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R in human monocytes
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: ODZBBRURCPAEIQ-RNVICZODSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Macacine herpesvirus 1
UniProt: A3RLP8
Assay: Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 333.14, ALogP -0.46, HBA 6, HBD 3, PSA 104.55, QED 0.69
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)(O)O
InChIKey: BYVXAUZOTGITQZ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Inhibition of Saccharomyces cerevisiae GGPPS
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.3, ALogP 3.8, HBA 4, HBD 5, PSA 148.43, QED 0.29
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: RQTQCYHOOHOASI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.51, ALogP 4.32, HBA 6, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(C3CCCCC3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: IDJJLBWLNXCESX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 937.19, ALogP 9.78, HBA 10, HBD 2, PSA 169.88, QED 0.04
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: PSJYMXWDMNWMBL-FQEVSTJZSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 426.9, ALogP 2.54, HBA 4, HBD 3, PSA 98.32, QED 0.58
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: YRBCWOABXFEEEU-NRFANRHFSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 460.36, ALogP 3.8, HBA 3, HBD 3, PSA 85.43, QED 0.54
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-]
InChIKey: WEEFNMFMNMASJY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Uncompetitive inhibition of human AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): O=C(COc1ccc(-c2cc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1)N1CCc2ccccc2C1
InChIKey: SJVLZHJJIWSOJI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 524.62, ALogP 3.94, HBA 6, HBD 1, PSA 89.33, QED 0.38
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc21
InChIKey: TVYGQOAGWHNVNS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 472.55, ALogP 3.07, HBA 6, HBD 1, PSA 89.33, QED 0.47
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc2n(C)c1=O
InChIKey: XICBEZUAIRPALD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.49, ALogP 2.2, HBA 6, HBD 1, PSA 89.33, QED 0.52
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GWHFJAGBNUGADE-TZVRIYJDSA-D
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1319.11
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXAOIDWOWLOKBR-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 443.31, ALogP 2.04, HBA 9, HBD 3, PSA 113.52, QED 0.51
Compound (SMILES): Nc1nc(SCc2ccc(Br)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ACESJTDCKDSICF-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 468.33, ALogP 1.07, HBA 10, HBD 4, PSA 139.54, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N4CCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XSPMFVSVAUJBQU-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 383.41, ALogP 0, HBA 9, HBD 3, PSA 116.76, QED 0.58
Compound (SMILES): Nc1nc(SCc2cccc(Br)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BOCNNJJYEVIUDP-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 468.33, ALogP 1.07, HBA 10, HBD 4, PSA 139.54, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN(c1ncnc3c1nc1n3[C@@H]3O[C@H](CO1)[C@@H](O)[C@H]3O)CC2
InChIKey: QFHZJEJEAXNWKZ-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 426.39, ALogP 0.31, HBA 11, HBD 2, PSA 148.9, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc2c1CN(c1ncnc3c1nc1n3[C@@H]3O[C@H](CO1)[C@@H](O)[C@H]3O)CC2
InChIKey: DBWXVHZHCOPGDV-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from human ENT1 transporter in human K562 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP 0.31, HBA 11, HBD 2, PSA 148.9, QED 0.43
Compound (SMILES): COc1ccc(N(C)C/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: GWJZMJNMANDUGN-MFKUBSTISA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Dawley rat cortical membrane
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 455.95, ALogP 6.03, HBA 4, HBD 0, PSA 45.67, QED 0.37
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)c(F)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: CDJKDOSGYKWWNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 470.44, ALogP 5.49, HBA 6, HBD 1, PSA 81.54, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-KMHUVPDISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCCCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: KVASAAINBJZLRT-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 406.43, ALogP 5.02, HBA 6, HBD 2, PSA 100.88, QED 0.34
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O
InChIKey: OWFYMNFVQWIVOW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 446.84, ALogP 5.14, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)N4CCc5ccccc5C4)cc3)cc2n(CCC)c1=O
InChIKey: QIJQMGMWNNEWQE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 514.63, ALogP 4.33, HBA 6, HBD 1, PSA 89.33, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc2n(CCC)c1=O
InChIKey: QGKDRDIIMCNPMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 500.6, ALogP 3.94, HBA 6, HBD 1, PSA 89.33, QED 0.4
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5c(Cl)cncc5Cl)CC4)cc3)cc2n(CCC)c1=O
InChIKey: FUEMYLOSTYUJAL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 599.52, ALogP 4.41, HBA 8, HBD 1, PSA 105.46, QED 0.31
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CLCPAOXESSHSQK-GHVRHSCWSA-G
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 916.77, ALogP -5.95, HBA 25, HBD 7, PSA 482.12, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1Cl
InChIKey: RYPCELLGONGUGO-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.81, ALogP 0.61, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccccc4I)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DISYSBSTAWIFMF-BNGXUDDSSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 500.32, ALogP 1.33, HBA 9, HBD 3, PSA 113.52, QED 0.36
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NBHMADQOWWNBGO-BNGXUDDSSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.55
Compound (SMILES): Nc1nc(SCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HEWUQFYYFBVBKP-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 389.44, ALogP 0.31, HBA 10, HBD 4, PSA 139.54, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cccc2c1CCN(c1ncnc3c1nc1n3[C@@H]3O[C@H](CO1)[C@@H](O)[C@H]3O)C2
InChIKey: UBBBZJCEPDPYNU-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from human ENT1 transporter in human K562 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP 0.31, HBA 11, HBD 2, PSA 148.9, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCN(c1ncnc3c1nc1n3[C@@H]3O[C@H](CO1)[C@@H](O)[C@H]3O)C2
InChIKey: YONLXDYJMRPUAV-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from human ENT1 transporter in human K562 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP 0.31, HBA 11, HBD 2, PSA 148.9, QED 0.43
Compound (SMILES): c1ccc(NCc2cccnc2)cc1
InChIKey: BJXLHKJBRORJJJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 1321000 nM (pChEMBL 2.880000114440918)
Descriptors: MW 184.24, ALogP 2.69, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1ccc(NCc2cccnc2)cc1
InChIKey: BBZDHSKNNFBFKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.27, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): COc1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1
InChIKey: UNBKYLFATLEILA-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 442.42, ALogP 4.5, HBA 7, HBD 2, PSA 110.11, QED 0.39
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1c(O)c2ccccc2oc1=O)c1cccc2ccccc12
InChIKey: WMVNKNRSWVMJJS-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 462.46, ALogP 5.64, HBA 6, HBD 2, PSA 100.88, QED 0.33
Compound (SMILES): COc1ccccc1C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: AGVFKBGSCZJNOY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 442.42, ALogP 4.5, HBA 7, HBD 2, PSA 110.11, QED 0.39
Compound (SMILES): COc1cc(OCC(=O)N2CCC(c3ccccc3)CC2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: MNDCBRIJPYVFFL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.57, ALogP 3.03, HBA 7, HBD 1, PSA 98.56, QED 0.44
Compound (SMILES): O=S(=O)([O-])N[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: OBJNLRKDQKLKHY-PFTXWNDOSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 1786.49
Compound (SMILES): Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]
InChIKey: XQHIYNHEWDXIGJ-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 416.39, ALogP 0.27, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)cc1
InChIKey: GJCQGVIVXOLOSW-OGHNNQOOSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 386.37, ALogP 0.99, HBA 10, HBD 3, PSA 148.46, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KYZDDUNSSCCAFZ-BNGXUDDSSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.54
Compound (SMILES): Cc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1[N+](=O)[O-]
InChIKey: OMHFOLDSIDCUFS-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.39, ALogP 0.27, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4c(F)cccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WTOUFNCYUJOVTC-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.86, ALogP 1.52, HBA 9, HBD 3, PSA 113.52, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2
InChIKey: MMMHFPQHDWOPEL-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity of compound towards Nucleoside transporter es-type by facile competitive binding flow cytometric assay using the human K562 chronic melogenous leukemia cell line
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 428.41, ALogP -0.09, HBA 11, HBD 3, PSA 159.9, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc2c1CN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2
InChIKey: HBCQJURRMVTBCJ-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity of compound towards Nucleoside transporter es-type by facile competitive binding flow cytometric assay using the human K562 chronic melogenous leukemia cell line
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.41, ALogP -0.09, HBA 11, HBD 3, PSA 159.9, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: JXRPMAAEQJTULQ-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.41, ALogP -0.09, HBA 11, HBD 3, PSA 159.9, QED 0.38
Compound (SMILES): CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(O)cc1
InChIKey: RTKWSEJAXAJHSA-HZHRSRAPSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Dawley rat cortical membrane
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 455.9, ALogP 5.26, HBA 4, HBD 1, PSA 73.74, QED 0.43
Compound (SMILES): Cc1cc(SCCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: XUVDMXADPOOBLU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 483.44, ALogP 6.4, HBA 6, HBD 1, PSA 72.31, QED 0.37
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O
InChIKey: XJJPVDONOLMSOS-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 446.84, ALogP 5.14, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): CCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: WDMKQGDXHVGITQ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 378.38, ALogP 4.24, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): CC(c1ccccc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: BIBMJENKHNIAKX-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 440.45, ALogP 5.25, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): COc1ccc(C2CCN(C(=O)COc3ccc(-c4cc5c([nH]4)c(=O)n(C)c(=O)n5C)cc3OC)CC2)cc1
InChIKey: NULTXTUWPROTNK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 532.6, ALogP 3.03, HBA 8, HBD 1, PSA 107.79, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: MSQKTUZSXKPPLD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 528.65, ALogP 4.76, HBA 6, HBD 1, PSA 89.33, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: JGISKOZDRGMTGT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 604.75, ALogP 5.97, HBA 6, HBD 1, PSA 89.33, QED 0.21