lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3cc(F)ccc3F)cc2c1
InChIKey: AWHAGMFITVFACL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.42, ALogP 2.45, HBA 5, HBD 5, PSA 158.51, QED 0.24
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NCCC(=O)O)cc2c1
InChIKey: LPCZPWHBAIGNOR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.34, ALogP 0.43, HBA 5, HBD 5, PSA 158.51, QED 0.34
Compound (SMILES): CN(CCC(=O)NC(CC(=O)O)c1ccccc1)C(=O)c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: HKTFAZNSYXVZNN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.48, ALogP 2.25, HBA 4, HBD 5, PSA 152.37, QED 0.26
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2c1
InChIKey: LSMPPNWISBTMIU-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 20 uM ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 627.42, ALogP 0.99, HBA 7, HBD 6, PSA 204.68, QED 0.1
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCC[C@H]3C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: XYCWCOIUUFRLCR-ZVAWYAOSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.48, ALogP 2.65, HBA 5, HBD 4, PSA 149.72, QED 0.32
Compound (SMILES): Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1N
InChIKey: BZRFLSDRDONQBE-BJMVGYQFSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 263.34, ALogP 3.48, HBA 3, HBD 1, PSA 43.32, QED 0.79
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)N3CCC(C(=O)NC(CC(=O)O)c4ccccc4)CC3)cc2c1
InChIKey: PYTVFHSWPMQZDQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.52, ALogP 2.64, HBA 4, HBD 5, PSA 152.37, QED 0.27
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CCc3c[nH]c4ccccc34)CC(=O)O)cc2c1
InChIKey: RRGXBJFKNMETRL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 489.53, ALogP 2.91, HBA 5, HBD 6, PSA 174.3, QED 0.14
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)C(F)(F)F)cc2c1
InChIKey: JTWCELVVJRXGHP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.34, ALogP 1.36, HBA 5, HBD 5, PSA 158.51, QED 0.32
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: GKFPROVOIQKYTO-UZLBHIALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.63, ALogP 3.05, HBA 7, HBD 4, PSA 93.45, QED 0.31
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: LAQQWJARJKOYJJ-PBDJWPIDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.7, ALogP 2.29, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: FWJFNXPZKLJJSG-QYZOEREBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 554.67, ALogP 2.05, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCCN(CCC)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: NXVPVFGSKVBDIO-CJLVFECKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro-5-4864 from rat kidney peripheral benzodiazepine receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.94, ALogP 5.54, HBA 3, HBD 0, PSA 53.51, QED 0.48
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CCC1CC2
InChIKey: IQWCBYSUUOFOMF-QTLFRQQHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M4
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 193.25, ALogP 0.85, HBA 4, HBD 0, PSA 48.62, QED 0.48
Compound (SMILES): Cc1cc(C(=O)CCN2CCN(c3cccc4ccccc34)CC2)c(C)s1
InChIKey: DLIRLZHKNRWFNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.54, ALogP 4.91, HBA 4, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIKey: DBLLCGSZPIUYPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.51, ALogP 3.77, HBA 5, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(=O)NCCc1ccc(O)c(O)c1
InChIKey: OFSAJYZMIPNPHE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 195.22, ALogP 0.78, HBA 3, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): CO/N=C/[C@H]1CN2CC[C@H]1C2
InChIKey: IQCCZGULZZAZRT-JMJMLWOWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 154.21, ALogP 0.57, HBA 3, HBD 0, PSA 24.83, QED 0.43
Compound (SMILES): CO/N=C(\C#N)C12CCCN(CC1)C2
InChIKey: WJIDIDMJHVMZSA-FMIVXFBMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) radioligand in human cloned Muscarinic acetylcholine receptor M4
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 193.25, ALogP 1, HBA 4, HBD 0, PSA 48.62, QED 0.49
Compound (SMILES): OC(CCN1CCN(c2ccccc2Cl)CC1)c1ccsc1
InChIKey: PXJRWPJLTNUQTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.89, ALogP 3.65, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ASUZPWSCVLEOFK-HZHRSRAPSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro-5-4864 from rat kidney peripheral benzodiazepine receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 474.35, ALogP 6.21, HBA 3, HBD 0, PSA 53.51, QED 0.33
Compound (SMILES): COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: MHBSCCHOLYAAGS-LFVJCYFKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro-5-4864 from rat kidney peripheral benzodiazepine receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.93, ALogP 5.56, HBA 4, HBD 0, PSA 62.74, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccsc2)CC1
InChIKey: REUOHKJICOUHLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.45, ALogP 3.15, HBA 5, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): O=C(O)Cn1cccc1C(=O)c1ccccc1
InChIKey: IIBKYEGOAYTTFM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.24, ALogP 1.8, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4
InChIKey: BLUAFEHZUWYNDE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CC[C@H]1C2
InChIKey: COFRKLYXCWVCKM-JZGIUJARSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 179.22, ALogP 0.46, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: ICGRXHWXPCXIKM-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human glutathione reductase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 286.33, ALogP 3.42, HBA 3, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(Cc4nccs4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: WKVGPQBRJBFDSN-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 531.64, ALogP 4.16, HBA 8, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)c2ccco2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: UIQCNEYBEDSLMK-UNMCSNQZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 514.54, ALogP 3.63, HBA 7, HBD 3, PSA 134, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3Cc3nccs3)cc2)c2ccccc2n1
InChIKey: RNWQPFKNMGJQAE-OZXSUGGESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 531.64, ALogP 4.3, HBA 8, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3CC3CC3)cc2)c2ccccc2n1
InChIKey: XORDSICOUVZNCB-AHWVRZQESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 488.59, ALogP 4.06, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CCN1CCC[C@H](C(=O)NO)[C@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: ODDGTPKMNMBICU-UPVQGACJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 462.55, ALogP 3.67, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JNLVNYQWIZOKGL-UNMCSNQZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 434.5, ALogP 2.93, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: OOTVLKSCGYKBDY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: ZWOVBVVGJSVBEE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 513.56, ALogP 5.31, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4ccccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: DTKRCIBCJDXQMT-FPOVZHCZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 462.51, ALogP 2.74, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: GKFPROVOIQKYTO-UZLBHIALSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.63, ALogP 3.05, HBA 7, HBD 4, PSA 93.45, QED 0.31
Compound (SMILES): CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4cc(C(F)(F)F)ccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: DWPJTZNVLPANSJ-FPOVZHCZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 530.5, ALogP 3.76, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)[C@@H](O[C@@H]2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)O1
InChIKey: KMGRSQYALCCYNB-BUAXULEFSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Evaluated for inhibition of Serum albumin evoked PNPA hydrolysis in presence of 3.0 M of FMS
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1384.52
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(C#Cc2ccc3ncccc3c2)cc1
InChIKey: JFZMYYGJKATRJG-VXKWHMMOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 413.48, ALogP 3.88, HBA 4, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2ccc3ncccc3c2)cc1
InChIKey: SAHHDJPYSWCBQK-SFTDATJTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: Ki  876 nM (pChEMBL 6.057000160217285)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: CTQQHSLVVFZJEY-OALUTQOASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2ccncc2)cc1
InChIKey: RSQQVXDXQWIKTP-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 355.39, ALogP 2.52, HBA 5, HBD 3, PSA 100.55, QED 0.55
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: HWWUSFMLISZBRB-GOTSBHOMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 488.54, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): N=C(N)NCc1ccc(C2CC/C(=C/I)OC2=O)cc1
InChIKey: HNGQAWXKSWVXIP-XFFZJAGNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for its binding affinity against the enzyme plasmin
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.2, ALogP 2.37, HBA 3, HBD 3, PSA 88.2, QED 0.32
Compound (SMILES): N=C(N)Nc1ccc(C2C/C(=C/I)OC(=O)C2NC(=O)c2ccccc2)cc1
InChIKey: XDKMLHUPRBBCGK-PTNGSMBKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for its binding affinity against the enzyme trypsin
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 490.3, ALogP 3.1, HBA 4, HBD 4, PSA 117.3, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: BWLSCOHOGMFEIU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.53, ALogP 4.55, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: MSHZHSPISPJWHW-PVDLLORBSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 401.89, ALogP 2.55, HBA 6, HBD 1, PSA 89.69, QED 0.42
Compound (SMILES): C=C1CC(c2ccc(NC(=N)N)cc2)CC(=O)O1
InChIKey: SWYRXMRIDBKUGK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for its binding affinity against the enzyme Urokinase-type plasminogen activator
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 245.28, ALogP 1.93, HBA 3, HBD 3, PSA 88.2, QED 0.42
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MXFWGZWWOLYNTJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 429.48, ALogP 3.96, HBA 8, HBD 1, PSA 103.14, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NNKNPNUOGFMYAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.5, ALogP 4.16, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UYEQIRAILMVJGC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]-MRE-3008F20 from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 373.38, ALogP 2.45, HBA 8, HBD 1, PSA 103.14, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: RFUWBCJNXALDEH-COPCDDAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase at pH 6.5
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.57, ALogP 2.62, HBA 4, HBD 4, PSA 113.32, QED 0.43
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: NVIJFOMRABGFQA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.54, ALogP 5.11, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PXLNNXUUFHRPRE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.5, ALogP 3.99, HBA 9, HBD 1, PSA 112.37, QED 0.35
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)COc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GOYAQHRLQPUEKB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.48, ALogP 3.8, HBA 9, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: BXLSCEOVEPCFSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2 receptor from rat frontal cortex using [3H]ketanserin as radioligand (For ketanserin = Ki(nM)=0.7+/-0.09)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.53, ALogP 4.16, HBA 5, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XKFUMWBMSCFOSW-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 476.58, ALogP 3.91, HBA 6, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: LPICDXCDOPBKBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BEACRNXDXGMHKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 244.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): Nc1ncc(Cc2cccc(OC3CCCCO3)c2)c(N)n1
InChIKey: CRNNZXXXIAOSKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.36, ALogP 2.14, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: DSJNSMNLGNQEBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.53, ALogP 4.38, HBA 9, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: WXBITLRZKLGBHW-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 423.3, ALogP 4.43, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: IKJVWZDFWJUWCD-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 405.45, ALogP 3.67, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1sc2sc3ccccc3[n+]2c1O
InChIKey: INBZJBYYDIOHLH-UHFFFAOYSA-O
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.57, ALogP 4.99, HBA 7, HBD 1, PSA 54.29, QED 0.26
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: PYZZBYJLLRVFDM-OALUTQOASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 368.43, ALogP 3.52, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: VLXGWLLECQNRLI-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 339.4, ALogP 2.53, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XXYKPFAJBJFQQP-VXKWHMMOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 448.52, ALogP 3.13, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: FGMZHMTZHZNKCA-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: TZGDIJWAFCVLEH-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 1656 nM (pChEMBL 5.781000137329102)
Descriptors: MW 502.57, ALogP 3.44, HBA 6, HBD 3, PSA 120.86, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DQLBBYKDXWLUIC-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.57, ALogP 3.8, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): CCCC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: LDBLVRGRVILSTH-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 504.59, ALogP 3.83, HBA 6, HBD 3, PSA 120.86, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)NC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZNCOVHFRMJEGMK-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 533.63, ALogP 4.01, HBA 6, HBD 4, PSA 132.89, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VVYSJNRLNVGHLZ-SFTDATJTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 434.5, ALogP 2.79, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OCc4cscn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AOAODEKDRRDLGQ-DQEYMECFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 575.65, ALogP 4.3, HBA 9, HBD 3, PSA 142.98, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OCc4nccs4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JOHYDRPBWMKVTC-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 575.65, ALogP 4.3, HBA 9, HBD 3, PSA 142.98, QED 0.21
Compound (SMILES): Cc1cc(OCc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RFVBJRNTFIODDG-GMAHTHKFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: WWXZQIVISJRIMS-VXKWHMMOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 512.59, ALogP 2.46, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): CN1CCN(C(=O)CN2C(=O)C(NC(=O)Nc3ccc(Cl)cc3)N=C(c3ccccc3)c3ccccc32)CC1
InChIKey: OTWUWDFMCIAVBR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 545.04, ALogP 3.45, HBA 5, HBD 2, PSA 97.35, QED 0.51
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: AWAYNEMCHILZCF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZISSKBQNAGMCRC-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 354.41, ALogP 3.13, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2cccc3ncccc23)cc1
InChIKey: JKNLEZFIFUXSHW-OALUTQOASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: Ki  1358 nM (pChEMBL 5.867000102996826)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UPYRHIUUCMHYRX-GOXAKLKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 977.11, ALogP 1.6, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QOGHJMHAONXOFF-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 504.59, ALogP 3.69, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: PGKKENSSRKRVNX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: COHIEJLWRGREHV-XFFZJAGNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 400.32, ALogP 3.76, HBA 4, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: UMKHUVRCCMAOBN-OTPQXUHPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory effect against porcine Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.73, ALogP 1.12, HBA 6, HBD 7, PSA 198.59, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: KVBHIVSGXGLJKE-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.59, ALogP 4.05, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1
InChIKey: WVFKHABTVMXMAX-DHDCSXOGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human STS in keratinocytes
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 360.44, ALogP 3.25, HBA 5, HBD 1, PSA 95.42, QED 0.91
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O
InChIKey: IZDSLPGXLRWXIF-LZCJLJQNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.18, ALogP 0.2, HBA 5, HBD 4, PSA 127.57, QED 0.32
Compound (SMILES): COC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: RETDRIUBVHKDAA-VXKWHMMOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 492.53, ALogP 3.27, HBA 7, HBD 3, PSA 130.09, QED 0.36
Compound (SMILES): CCCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: FQRMYEVZNLLNEU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 342.49, ALogP 4.36, HBA 5, HBD 2, PSA 87.05, QED 0.59
Compound (SMILES): CCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: JBHNLHXAYAJKPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.38, ALogP 2.8, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BPBXDIWULCWTST-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 578.65, ALogP 2.63, HBA 9, HBD 3, PSA 155.75, QED 0.21
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1cccc(F)c1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: DXZKTRNEOISOCA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503.59, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): CCCCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: MQDXWJHNAPIJKB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.51, ALogP 4.75, HBA 5, HBD 2, PSA 87.05, QED 0.54
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: LOEYITZGURHILP-LUFPAJECSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 751.88, ALogP 6.61, HBA 5, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C2CCCC2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BVAWPBTZOQZBSS-YTZVEHKTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory effect against porcine Endothelin B receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 636.75, ALogP 1.37, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VAPSMQAHNAZRKC-PQWRYPMOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 399.58, ALogP 5.1, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-XPICPDFBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory effect against Human Endothelin A receptor
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2[C@@H]1c1ccccc1
InChIKey: FVMSCSAZMNXMPH-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine (D2) receptor
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 318.21, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C1c1ccccc1
InChIKey: MLHHCALLRFUZLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine (D2) receptor
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 255.32, ALogP 2.68, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCNC(=O)c1ccc(F)cc1)CO2
InChIKey: ZEVJZQFRPPUZBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]SDZ-205-501 from Dopamine receptor D2 in calf caudate nucleus.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 426.53, ALogP 4.2, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C(=O)c4ccco4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DENDBTOOZOCPQJ-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
Compound (SMILES): CCCN1CCCCC12COc1cccc(OC)c1C2
InChIKey: MSRFBLVNXWXOKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]SDZ-205-501 from Dopamine receptor D2 in calf caudate nucleus.
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 275.39, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BDGDGFUNKMWECN-MQZWXTIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory effect against porcine Endothelin B receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 646.77, ALogP 0.24, HBA 7, HBD 6, PSA 206.87, QED 0.23
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
InChIKey: CVUANYCQTOGILD-QVHKTLOISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCNS(=O)(=O)c1ccc(C)cc1)CO2
InChIKey: MQARXTPEJIJVAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]SDZ-205-501 from Dopamine receptor D2 in calf caudate nucleus.
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 458.62, ALogP 3.92, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CNCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BZSVSBCWCXTKOM-SFTDATJTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 434.5, ALogP 2.79, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: STALJGVVURZIBK-DQEYMECFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 488.59, ALogP 4.06, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12
InChIKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 Mur A in presence of UNAG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: OEQUHNCHYOZDKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]SDZ-205-501 from Dopamine receptor D2 in calf caudate nucleus.
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.61, ALogP 4.34, HBA 5, HBD 0, PSA 59.08, QED 0.47
Compound (SMILES): CCCCCCCOc1cccc(Cc2c(N)nc(N)nc2CC)c1
InChIKey: PXQRPGCLAGOHNS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.49, ALogP 4.14, HBA 5, HBD 2, PSA 87.05, QED 0.63
Compound (SMILES): CCCCCCCOc1cccc(Cc2c(C)nc(N)nc2N)c1
InChIKey: UOCBHAOIGSQTKH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 328.46, ALogP 3.89, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: KTYSFHHOATVLLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1cc([N+](=O)[O-])ccc1-5
InChIKey: KDVDMQVITMTCAH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 546.49, ALogP 7.98, HBA 6, HBD 0, PSA 120.42, QED 0.09