lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4cccc(C(F)(F)F)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: RDZXZGRTLDZUEK-BLVSPFNSSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 980.17, ALogP 7.25, HBA 13, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@@H](O)c4ccc(F)c(F)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: CUWVOVSWQFVBOB-FEKPTRKQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 948.15, ALogP 6.51, HBA 13, HBD 3, PSA 187.59, QED 0.13
Compound (SMILES): CCCN(c1ncc(C)c(-c2ccc(Br)cc2C)n1)C(C1CC1)C1CC1
InChIKey: RVRRZHKJOGOUHK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.39, ALogP 5.93, HBA 3, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCOC(CO)CCn1cc2c2ccccc21
InChIKey: XIFXMAQLEGCDQV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 455.51, ALogP 3.33, HBA 6, HBD 2, PSA 85.49, QED 0.43
Compound (SMILES): CCc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1C2=O
InChIKey: LLFAQNPOQRERLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.38, ALogP 2.58, HBA 4, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCC/N=C(\S)NCc2ccccc2)C(=O)NO)cc1
InChIKey: PXNMBYQMLWBPBG-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 466.59, ALogP 1.7, HBA 6, HBD 5, PSA 129.12, QED 0.09
Compound (SMILES): c1cc2c(N3CCN(CC4CC4)CC3)nc3ccsc3n2c1
InChIKey: CYUNIDFFVZCUDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 312.44, ALogP 3.08, HBA 5, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: DRBIYQSSEMTUJQ-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 288.31, ALogP 3.67, HBA 3, HBD 2, PSA 73.12, QED 0.76
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2COc2cc(C(=O)O)ccc21
InChIKey: CNFHAFIGSGYTBZ-IUXPMGMMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.39, ALogP 3.66, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21.O=C(O)/C=C/C(=O)O
InChIKey: GEAUVADQCDYGTF-ZWLARPSOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 323.39, ALogP 3.66, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): CCCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: RGJKRQSHUUKABL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.43, ALogP 3.08, HBA 5, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1cc(Cl)cc(Cl)c1
InChIKey: LYWIXWCSWJSYAM-XABBOIKWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 579.44, ALogP 3.95, HBA 9, HBD 4, PSA 134.42, QED 0.23
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIKey: OARVXDFNTLYMCJ-JVUUKAHWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 570.61, ALogP 2.66, HBA 11, HBD 4, PSA 152.88, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NO)c1ccccc1
InChIKey: ZDWOBZFEGWQLPY-CXAGYDPISA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 486.95, ALogP 2.47, HBA 5, HBD 5, PSA 136.63, QED 0.2
Compound (SMILES): COC(=O)c1cc(C(=CCCOS(C)(=O)=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: UJPRYSXXSSXRMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 547.41, ALogP 4.38, HBA 9, HBD 0, PSA 114.43, QED 0.24
Compound (SMILES): COC(=O)C=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: HVCSWQRDGTUVLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.3, ALogP 4.19, HBA 8, HBD 0, PSA 97.36, QED 0.33
Compound (SMILES): COC(=O)c1cc(C(=CCCN=[N+]=[N-])c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
InChIKey: DPRMKYXSLVKVEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 583.23, ALogP 5.93, HBA 7, HBD 0, PSA 119.82, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc2c(c1)oc1ccccc12
InChIKey: LEHHDJYYMLPGOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 225.25, ALogP 3.54, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C(Cn3cnc4c(NCc5ccc6ccccc6c5)ncnc43)OC(CO)[C@@H]2O)c1
InChIKey: PHBUAOMRKKWEIS-FSTJIPRJSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 584.63, ALogP 2.53, HBA 11, HBD 4, PSA 152.88, QED 0.19
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2C(Cn3cnc4c(NCc5ccc6ccccc6c5)ncnc43)OC(CO)[C@@H]2O)c1
InChIKey: YAVYSJYLRJLWJO-NYSKWXQQSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 554.61, ALogP 2.52, HBA 10, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2NC(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2c1
InChIKey: VRFZSNJOQMAMEN-BYHVZLFPSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 609.47, ALogP 3.96, HBA 10, HBD 4, PSA 143.65, QED 0.21
Compound (SMILES): CN1C(=O)Nc2c([N+](=O)[O-])cc(Cl)cc2C12NC(=O)NC2=O
InChIKey: SFABNCUJDPLZGV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 325.67, ALogP 0.72, HBA 5, HBD 3, PSA 133.68, QED 0.4
Compound (SMILES): Nc1[nH]cc[n+]1Cc1nc(O)nc(O)c1Cl.[Cl-]
InChIKey: GQXAGAVPCMNNQB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Compound was evaluated for its inhibitory activity against recombinant purified Escherichia coli Thymidine Phosphorylase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 242.65, ALogP -0.21, HBA 5, HBD 4, PSA 111.93, QED 0.54
Compound (SMILES): Nc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Br.[Cl-]
InChIKey: CJSYUYZFCFZAKC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Compound was evaluated for its inhibitory activity against recombinant purified Escherichia coli Thymidine Phosphorylase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 287.1, ALogP -0.93, HBA 3, HBD 4, PSA 111.41, QED 0.54
Compound (SMILES): C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1
InChIKey: YATCZCSDJCQNAL-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.35, ALogP 5.96, HBA 2, HBD 0, PSA 20.31, QED 0.35
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CO)CCn1cc2c2ccccc21
InChIKey: BGVKOUSMQGMSDY-INIZCTEOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 441.49, ALogP 2.94, HBA 6, HBD 2, PSA 85.49, QED 0.45
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1Br
InChIKey: JQBUPYPWHBIMNX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 487.31, ALogP 3.56, HBA 9, HBD 1, PSA 116.96, QED 0.43
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: SOLWAKQRCKMYQD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.46, ALogP 3.68, HBA 7, HBD 1, PSA 98.5, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)O)c1C
InChIKey: LAOUJLCAFJDXFP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.33, ALogP 1.85, HBA 6, HBD 2, PSA 109.5, QED 0.89
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: CGCWFYMUPJAHOG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.78, ALogP 2.29, HBA 7, HBD 1, PSA 98.5, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)C2CCCCC2)C(=O)NO)cc1
InChIKey: ONKPGVZMKGJLJJ-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.52, ALogP 1.32, HBA 6, HBD 4, PSA 133.83, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)C(C)C)C(=O)NO)cc1
InChIKey: RRXINIAKIWVKOL-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.46, ALogP 0.4, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C(Cn3cnc4c(NCc5ccccc5C)ncnc43)OC(CO)[C@@H]2O)c1
InChIKey: DVWHWTWMMZDINW-WZCQUIKNSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 548.6, ALogP 1.68, HBA 11, HBD 4, PSA 152.88, QED 0.23
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C(Cn3cnc4c(NCc5ccccc5)ncnc43)OC(CO)[C@@H]2O)c1
InChIKey: JPOUPAQOFGTPCB-ICOILDSSSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 534.57, ALogP 1.37, HBA 11, HBD 4, PSA 152.88, QED 0.23
Compound (SMILES): O=C(N[C@@H]1C(Cn2cnc3c(NCc4ccc5ccccc5c4)ncnc32)OC(CO)[C@@H]1O)c1cc(Cl)cc(Cl)c1
InChIKey: DTXVSSVFKSUBDU-QFZCGPETSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 593.47, ALogP 3.82, HBA 9, HBD 4, PSA 134.42, QED 0.21
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cc(OC)cc5ccccc45)ncnc32)c1
InChIKey: DIZLBTSEQRWCAD-VLVHCFGSSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 600.63, ALogP 2.67, HBA 12, HBD 4, PSA 162.11, QED 0.19
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cc(OC)cc5ccccc45)ncnc32)c1
InChIKey: ZBOPYJAIRJVQBA-JVUUKAHWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 570.61, ALogP 2.66, HBA 11, HBD 4, PSA 152.88, QED 0.21
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: DXTRNUSQQPMWSC-XBXARRHUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 374.51, ALogP 4.38, HBA 5, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): FC(F)(F)c1ccccc1CCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: FQHKGSXYDVSJCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.5, ALogP 4.93, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: UIXFPIHXQQZAGX-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 293.32, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2cc1O
InChIKey: JFGQHAHJWJBOPD-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.8, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)c1
InChIKey: UOPMUBWAOQBXJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.45, ALogP 4.89, HBA 5, HBD 0, PSA 23.78, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)O)c1Cl
InChIKey: BFHXYQAPYRDEDW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 322.75, ALogP 2.2, HBA 6, HBD 2, PSA 109.5, QED 0.89
Compound (SMILES): CN1C(=O)Nc2c(Cl)cc(Cl)cc2C12NC(=O)NC2=O
InChIKey: VLLXWDQISRVKCU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 315.12, ALogP 1.46, HBA 3, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): CN1C(=O)Nc2cc3c(cc2C12NC(=O)NC2=O)OCO3
InChIKey: ALSNAAOLXVARAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 290.24, ALogP -0.12, HBA 5, HBD 3, PSA 109, QED 0.58
Compound (SMILES): CCCN(c1nccc(-c2ccc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: PKOZSRAEJFSOLT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.49, ALogP 4.57, HBA 5, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HNDAPGXWFDLKOJ-LRSLUSHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: BJOZETKUSDMMAN-QRVBRYPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): CCCc1ccc(CC[C@H]2C(=O)N[C@H](C(=O)NC)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: RGQWTGAVFAYQEF-NXCFDTQHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 509.65, ALogP 3.35, HBA 5, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: IXSRTEYBDXVZPF-UCGPOHEZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 605.7, ALogP 3.13, HBA 7, HBD 2, PSA 116.88, QED 0.25
Compound (SMILES): NCC1CCC(C(=O)O)CC1
InChIKey: GYDJEQRTZSCIOI-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 157.21, ALogP 0.84, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): CN1C(=O)N(C)C2(NC(=O)NC2=O)c2ccccc21
InChIKey: YEKRGKKJIKMANM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.25, ALogP 0.18, HBA 3, HBD 2, PSA 81.75, QED 0.65
Compound (SMILES): CCn1cnc2c(N)ncnc21
InChIKey: MUIPLRMGAXZWSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 163.18, ALogP 0.43, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)[C@H](CCCNC(=O)NC(C)c2ccccc2)C(=O)NO)cc1
InChIKey: ADWMMWFNGXJINT-OTOKDRCRSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 478.57, ALogP 2.03, HBA 6, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)NCc2cccc3ccccc23)C(=O)NO)cc1
InChIKey: UXHIXUQPMLHREQ-MUUNZHRXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 634.71, ALogP 3.92, HBA 8, HBD 4, PSA 155.53, QED 0.1
Compound (SMILES): CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: WDJHNJSBPXRITJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 265.27, ALogP 2.42, HBA 3, HBD 1, PSA 63.24, QED 0.73
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2cc1O
InChIKey: ANHISTOUUYKCMS-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.29, ALogP 3.71, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCN(C)C)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: HEPINVNDBLHRTM-BDTNDASRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 476.62, ALogP 1.74, HBA 6, HBD 4, PSA 120, QED 0.35
Compound (SMILES): CSCCNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: QPPXLNJKZJGLRN-HBMCJLEFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 479.64, ALogP 2.54, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): COC(=O)c1cc(C(=CCCO)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
InChIKey: BDUDYYBKUKBYFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 558.22, ALogP 4.62, HBA 7, HBD 1, PSA 91.29, QED 0.47
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccn2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: XEONYLBJVDXPRB-BDTNDASRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 482.58, ALogP 3.09, HBA 6, HBD 4, PSA 129.65, QED 0.38
Compound (SMILES): Nc1[nH]cc[n+]1Cc1cc(O)nc(O)n1.[Cl-]
InChIKey: SBBLTELQFNXUSV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Compound was evaluated for its inhibitory activity against recombinant purified Escherichia coli Thymidine Phosphorylase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 208.2, ALogP -0.87, HBA 5, HBD 4, PSA 111.93, QED 0.48
Compound (SMILES): CCCN(c1ncc(CC)c(-c2ccc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: OCPIRZYFGWMFTA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.55, ALogP 5.13, HBA 5, HBD 0, PSA 47.48, QED 0.56
Compound (SMILES): CN1C(=O)Nc2cc(Cl)c(Cl)cc2C12NC(=O)NC2=O
InChIKey: DRJQSCFUISAEGH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 315.12, ALogP 1.46, HBA 3, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): CN1C(=O)Nc2cc([N+](=O)[O-])ccc2C12NC(=O)NC2=O
InChIKey: VERGEGRCVIWWNH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 291.22, ALogP 0.06, HBA 5, HBD 3, PSA 133.68, QED 0.38
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@H](CCCNC(=O)N[C@H](C)c2ccccc2)C(=O)NO)c(C)c1
InChIKey: LMJIUYWNLOZNQZ-YLJYHZDGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 492.6, ALogP 2.3, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)O)[C@@H](CC(C)C)C(=O)N1
InChIKey: UTTKOYMMTNAAJL-KSZLIROESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 2, HBA 4, HBD 3, PSA 104.73, QED 0.73
Compound (SMILES): C[C@@H](NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(Cl)s1)C(=O)NO)c1ccccc1
InChIKey: NJYAOCXRRHNHBL-TZMCWYRMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 474.99, ALogP 2.39, HBA 6, HBD 5, PSA 136.63, QED 0.2
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)O)[C@@H](CC(C)C)C(=O)N1
InChIKey: RTSLKKUJJKXEJT-ZCNNSNEGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.53, ALogP 2.78, HBA 4, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2c(c1)OCCO2)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: RBCOFEQCLSHPAH-MPXLCVCVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 596.68, ALogP 2.91, HBA 7, HBD 2, PSA 113.34, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2c(c1)CCCC2)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: PMIHHZCXKOUEHW-PCMAOERTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 592.74, ALogP 4.02, HBA 5, HBD 2, PSA 94.88, QED 0.32
Compound (SMILES): CN1C(=O)NC2(C1=O)c1ccccc1NC(=O)N2C
InChIKey: BVHCEVFMOQMYCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.25, ALogP 0.5, HBA 3, HBD 2, PSA 81.75, QED 0.67
Compound (SMILES): CN1C(=O)NC(=O)C12c1ccccc1NC(=O)N2C
InChIKey: BHJKTYLJPOPVHB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.25, ALogP 0.5, HBA 3, HBD 2, PSA 81.75, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(NC(=O)Nc3ccc(F)cc3F)cnc3ccc(Cl)cc23)cc1
InChIKey: HSMHDSNPKKSRFU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.85, ALogP 6.79, HBA 2, HBD 2, PSA 54.02, QED 0.38
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)N2CCC(C(=O)O)CC2)cc1
InChIKey: YHXZONLQFOMVSY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 672.23, ALogP 3.48, HBA 8, HBD 1, PSA 130.9, QED 0.41
Compound (SMILES): CC(=O)Nc1cc2ccccc2oc1=O
InChIKey: XJYLCCJIDYSFMB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.2, ALogP 1.75, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)c(Br)c1C(c1ccccc1)O2
InChIKey: AWPVKERKWQLOEG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 378-814 nM
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.35, ALogP 4.98, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCCCCC1Oc2cccc(OC)c2-c2ccc(NS(C)(=O)=O)cc21
InChIKey: JERBFTSQEGKSTK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 375.49, ALogP 4.75, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)Nc2ccccc2C)C(=O)NO)cc1
InChIKey: HPHGCRBZQIGCQD-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.52, ALogP 1.76, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): CCCCCC1OC1(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: SIWXBOHTBWHQGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 600.3, ALogP 6.02, HBA 7, HBD 0, PSA 83.59, QED 0.19
Compound (SMILES): CC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: LQAREXMTMIRDAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 528.19, ALogP 5.25, HBA 6, HBD 0, PSA 71.06, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc2c3ccccc3n(C)c2c1
InChIKey: KJTIXXHNBSXKMI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 238.29, ALogP 3.29, HBA 2, HBD 1, PSA 34.03, QED 0.69
Compound (SMILES): O=CNc1ccc2c(c1)[nH]c1ccccc12
InChIKey: SNAOTXRYMJSZDV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 210.24, ALogP 2.89, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)cc1O
InChIKey: KVXVAXZSCTYXLK-BYHVZLFPSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 556.58, ALogP 2.35, HBA 11, HBD 5, PSA 163.88, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)cc1OC(C)=O
InChIKey: QVZKJJHQQKNKBS-VLVHCFGSSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 598.62, ALogP 2.57, HBA 12, HBD 4, PSA 169.95, QED 0.15
Compound (SMILES): Oc1ccc2[nH]cc(C3=CCNCC3)c2n1
InChIKey: PJYVGMRFPFNZCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 215.26, ALogP 1.65, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCC(O)CN1C(=O)c1c[nH]c2ccccc12
InChIKey: IORUNTWDFKGPNW-IEPMUOFNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 538.65, ALogP 3.52, HBA 4, HBD 3, PSA 105.74, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: MNIPECDHAJEOJA-MPXLCVCVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 554.65, ALogP 2.85, HBA 6, HBD 3, PSA 115.11, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: KIQQXGGGWLLEMC-MPXLCVCVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 556.64, ALogP 3.28, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): CCCN(c1ncc(C)c(-c2ccc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: NTEWNJQRSNCWSA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.52, ALogP 4.87, HBA 5, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): CN1C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2C12NC(=O)NC2=O
InChIKey: PBJWOZLKMABXIV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 325.67, ALogP 0.72, HBA 5, HBD 3, PSA 133.68, QED 0.4
Compound (SMILES): CN1C(=O)Nc2c(F)cccc2C12NC(=O)NC2=O
InChIKey: DAIPTHYQVLXCSM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 264.22, ALogP 0.3, HBA 3, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): NC(=O)[C@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HNDAPGXWFDLKOJ-CBPXPLCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](C2CCCCC2)C(=O)N1
InChIKey: NWGQJLUMVGAMDN-IIZPIQPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu Opioid receptor in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 530.63, ALogP -0.92, HBA 7, HBD 7, PSA 205.74, QED 0.25
Compound (SMILES): COC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: KNGHEAYPVIKIIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.19, ALogP 4.84, HBA 7, HBD 0, PSA 80.29, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)c1c[nH]c2ccccc12
InChIKey: ADROAEPHWXPRTM-AREMUKBSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.61, ALogP 4.06, HBA 3, HBD 3, PSA 94.3, QED 0.33
Compound (SMILES): COC(=O)c1cc(C(=CC(=O)OC(C)(C)C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: QKFJMJDWATTXSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.38, ALogP 5.36, HBA 8, HBD 0, PSA 97.36, QED 0.27
Compound (SMILES): NC(N)=O
InChIKey: XSQUKJJJFZCRTK-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 60.06, ALogP -0.98, HBA 1, HBD 2, PSA 69.11, QED 0.37
Compound (SMILES): C[C@H]1C=C(CCCCCCCCCCCC[C@@H](O)[C@H]2CC[C@H]([C@H]3CC[C@H]([C@@H](C)O)O3)O2)C(=O)O1
InChIKey: CEORVEGGKXSUQT-NZSLWZAJSA-N
Target: NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11 (SINGLE PROTEIN), Bos taurus
UniProt: Q8HXG6
Assay: Inhibitory activity against bovine heart mitochondrial NADH ubiquinone oxidoreductase (complex I)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 480.69, ALogP 5.38, HBA 6, HBD 2, PSA 85.22, QED 0.23
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cc(O)cc5ccccc45)ncnc32)c1
InChIKey: MCYLUJCIHWOOIO-JVUUKAHWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.61, ALogP 2.36, HBA 12, HBD 5, PSA 173.11, QED 0.17
Compound (SMILES): O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cc(O)cc4ccccc34)ncnc21)c1cccc(Cl)c1
InChIKey: QYCNTPNUGACGBP-XABBOIKWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 561, ALogP 3, HBA 10, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: MUASAHCCRSWUEH-FFBJGFBZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 594.74, ALogP 4.35, HBA 6, HBD 2, PSA 94.88, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccccc1Cl)C(=O)NO)c1ccccc1
InChIKey: BISYHYKQVCANKX-RHSMWYFYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 468.96, ALogP 2.33, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c1C
InChIKey: LTLAECLFZXWEMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards protein-tyrosine phosphatase 1B of human from 15N-labeled PTP1B was determined
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 313.31, ALogP 2.75, HBA 3, HBD 2, PSA 94.91, QED 0.85
Compound (SMILES): O=C(O)C(=O)N(c1ccc2ccccc2c1)c1ccccc1C(=O)O
InChIKey: LLOOCOKYIDOTEO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards protein-tyrosine phosphatase 1B of human was determined
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.31, ALogP 3.29, HBA 3, HBD 2, PSA 94.91, QED 0.72
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2c1CCCC2
InChIKey: HDAYADQWJNBHJU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards protein-tyrosine phosphatase 1B of human was determined
Measurement: Kd = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 339.35, ALogP 3.01, HBA 3, HBD 2, PSA 94.91, QED 0.84
Compound (SMILES): Fc1ccccc1CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: PGTFTPBMXIPEMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 435.52, ALogP 4.87, HBA 4, HBD 1, PSA 49.74, QED 0.45
Compound (SMILES): Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZUTQCPBDRJBADG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: OYKWANQKLHEKSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 428.58, ALogP 4.28, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the [3H]spiperone binding to striatum Dopamine receptor D2 was determined in rat
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Clc1ccc(C(C2Cc3ccccc3O2)n2cncn2)cc1
InChIKey: UVOSSULRORMWHE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase, cytochrome P450 19A1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.77, ALogP 3.52, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(F)c3)c2cc1OCC
InChIKey: VIZJVXABYUPLHN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 327.36, ALogP 4.31, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): COc1ccc2c(c1)NC(=O)N(C)C21NC(=O)NC1=O
InChIKey: WHZUDINITNVGFX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 276.25, ALogP 0.16, HBA 4, HBD 3, PSA 99.77, QED 0.64