lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccccc2)c2cccc(-c3ccc(OC(F)(F)F)cc3)c12
InChIKey: CTQOVDKJQALJEP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.39, ALogP 5.52, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3cccc(OC(F)(F)F)c3)cc12
InChIKey: JUHKQHFKZQOCQS-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 439.39, ALogP 5.52, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): COc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: RJAXDQYMJMBDCF-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.34, ALogP 3.2, HBA 5, HBD 1, PSA 74.44, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc2ncnc(NCc3ccccc3)c12
InChIKey: VYDBASPMDRHHCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.29, ALogP 3.15, HBA 5, HBD 1, PSA 80.95, QED 0.59
Compound (SMILES): Brc1cccc(Nc2nnnc3ccccc23)c1
InChIKey: JHEUTLNGYTXKOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.15, ALogP 3.53, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Brc1cccc(Nc2cnc3ccccc3n2)c1
InChIKey: LNWNETBRARCZRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.16, ALogP 4.14, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCCCCCCCCCCC(=O)N1C(=O)O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H]1CCC
InChIKey: WDIMHMFQRHBEKD-FGZHOGPDSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for inhibitory activity against type II Phospholipase A2 (PLA2) isolated from japanese mamushi (Agkistrodon halys blomhoffii) venom
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 506.62, ALogP 4.63, HBA 7, HBD 0, PSA 105.2, QED 0.14
Compound (SMILES): CCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: CFGWRKSNAKLCHE-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 298.37, ALogP 3.75, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): C=Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: DARDNMMMADSJDD-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 296.35, ALogP 3.83, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Oc3ccccc3)cncc2s1
InChIKey: NVXJFBKSXWAIGB-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 270.31, ALogP 3.19, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): CCNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: DFFPNDMXOZUGLU-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 332.81, ALogP 4.49, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(NCCO)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: QZPXYYPZYLTOFD-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.81, ALogP 3.46, HBA 5, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: JTFLWBZDYNOXOR-KRWDZBQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 328.46, ALogP 2.69, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(C(F)(F)F)c3)cncc2s1
InChIKey: HQDATQFCXGDWTN-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 338.31, ALogP 4.21, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CCN
InChIKey: PKMVBAREXJLXPX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 503.02, ALogP 2.57, HBA 6, HBD 3, PSA 123.29, QED 0.39
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
InChIKey: WWAIEGHGWBOXJL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 439.95, ALogP 2.63, HBA 6, HBD 3, PSA 102.04, QED 0.48
Compound (SMILES): NCCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: WWIRSTJWBDUGLV-RTWAWAEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.96, ALogP 2.02, HBA 4, HBD 3, PSA 101.45, QED 0.6
Compound (SMILES): CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: LYZKFLGVDKUPAP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 401.48, ALogP 4.4, HBA 4, HBD 3, PSA 88.02, QED 0.3
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CDZBZLUYQWIUOA-ZFOLZBMTSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1037.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RMKXGWJNOUJPHV-AOFRSIEYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1023.11
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VMVXBHSOJMHBMG-AOFRSIEYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1039.18
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: REVYZAOSTIOZSY-ZMSDPHGOSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1021.14
Compound (SMILES): CCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: ROTPOJPBVJTWLI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 335.47, ALogP 4.84, HBA 2, HBD 3, PSA 69.56, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: LPFGMPGBYMGNTK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 321.44, ALogP 4.45, HBA 2, HBD 3, PSA 69.56, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C(=O)N2C3CC(NCc4ccnc5ccccc45)CC2C(c2ccccc2)C3)c1
InChIKey: JSVODGCJIFWOER-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the inhibitory potency against Neurokinin 1 NK1 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 475.64, ALogP 6.17, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): Nc1ccc2c(NCc3ccccc3)ncnc2c1
InChIKey: YALFOGLJKIYCIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 250.31, ALogP 2.82, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): O=C(CCOc1ccc(-c2ccccc2)cc1)NO
InChIKey: USRUKOUPEOXKSQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3 (MMP-3)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 257.29, ALogP 2.63, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): N#CCc1cccc(-c2ccc(O)cc2)c1
InChIKey: XIDVVJBXNORWKN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Dissociation constant for Matrix Metalloprotease-3 (MMP-3)
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.25, ALogP 3.13, HBA 2, HBD 1, PSA 44.02, QED 0.83
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIKey: MEPJWLFTTFHOQO-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 351.45, ALogP 1.86, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccc(F)cc2)c2cc(-c3ccccc3)ccc12
InChIKey: SMELWCDSZMUKNP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 373.38, ALogP 4.76, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2ccccc2S1(=O)=O
InChIKey: NQWFPYCTRMXMJO-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.45, ALogP 1.16, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): O=C(CN1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)NC1CCc2cc(F)ccc2C1Cc1cccnc1
InChIKey: LGIFDRMRYOXUCN-OMXGPXTPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 522.65, ALogP 3.03, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCC(NCc3ccnc4ccccc34)CC2[C@@H](C)c2ccccc2)c1
InChIKey: KDLUBXVKFJCDHI-HSZGREIDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the inhibitory potency against Neurokinin 1 NK1 receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 477.65, ALogP 6.42, HBA 3, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): CCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: ATXJVJPQVHFGIA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 307.42, ALogP 4.06, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)NCC3
InChIKey: PTLXBYXMMYOTFF-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 265.36, ALogP 3.41, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN1C(=O)c2ccccc2CC1C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: CAPXGUVOBVIJQA-ATNAJCNCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was evaluated for inhibitory activity towards human calpain I isomer 1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 336.39, ALogP 1.61, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JKQSQDGRQIRCKC-VJHOTSQMSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1030.15
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BMQOHMCIGITFQM-VAIKXJNYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 1025.55
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CDYIXTDGWVDGBD-XIMDLMDYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1133
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(N2CCCCC2)n1
InChIKey: PSRGELFOTQPLFO-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.41, ALogP 2.02, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6Br)CC5)CC4)OCCO3)cc2)cc1
InChIKey: OSXKQKDYDYLKEV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 669.64, ALogP 5.51, HBA 7, HBD 0, PSA 85.38, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cc(N)ccc6Cl)CC5)CC4)OCCO3)cc2)cc1
InChIKey: LJROKSIGZSEBEL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 640.2, ALogP 4.98, HBA 8, HBD 1, PSA 111.4, QED 0.36
Compound (SMILES): CNCC[C@H](Oc1cccc2c(OC)c(O)ccc12)c1cccs1
InChIKey: JIMSUICOCSIKLE-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter; Average of two experiments
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 343.45, ALogP 4.35, HBA 5, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): CN(CCCOc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)CCC(=O)O
InChIKey: WXPJULBDMSVCLI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 405.49, ALogP 5.32, HBA 4, HBD 1, PSA 59, QED 0.44
Compound (SMILES): CN(CCCOc1ccc(Oc2ccc(F)cc2)cc1)CCC(=O)O
InChIKey: IUWJOVIQIJRTOX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.39, ALogP 3.79, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): O=C(NOc1ccccc1)Nc1csc(Cc2c(Cl)cccc2Cl)n1
InChIKey: KZAAPNQFAUCLEX-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.28, ALogP 5.16, HBA 4, HBD 2, PSA 63.25, QED 0.59
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccccc3)cc1OC2(C)C
InChIKey: GZYXCXRHVALIJD-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards Cannabinoid receptor 1 using CP-55940 as radioligand in HEK293 EBNA cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 362.51, ALogP 6.33, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(Cc3ccccc3)cc1OC2(C)C
InChIKey: SMUIQYTUDBOXGW-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards Cannabinoid receptor 1 using CP-55940 as radioligand in HEK293 EBNA cells
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 334.46, ALogP 5.59, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): Nc1cccc2ncnc(Nc3cccc(Br)c3)c12
InChIKey: VFDHVXMKHJATKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): CN(CCCOc1ccc(Cc2ccsc2)cc1)CCC(=O)O
InChIKey: WSHWIOIPTHKMJC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.45, ALogP 3.51, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WGOWJPLYJPUNGZ-MDWLARINSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1009.15
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C(C)C)CC3
InChIKey: JQFYCRLNYBLZGP-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)N(Cc1ccccc1)C(C(=O)N[C@H](C=O)Cc1ccccc1)C2
InChIKey: RMSJNPCLDAFKIP-NQCNTLBGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 508.6, ALogP 2.75, HBA 6, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)N(C)C(C(=O)N[C@H](C=O)Cc1ccccc1)C2
InChIKey: RVMZUHOZKYCBJC-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 432.5, ALogP 1.18, HBA 6, HBD 1, PSA 102.01, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCc1ccccc1
InChIKey: JTQCGUIZAZBEBG-PMACEKPBSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 521.46, ALogP 0.87, HBA 6, HBD 6, PSA 191.36, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCC(NCc3ccnc4ccccc34)CC2[C@H](C)c2ccccc2)c1
InChIKey: KDLUBXVKFJCDHI-NRXDVHJQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the inhibitory potency against Neurokinin 1 NK1 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.65, ALogP 6.42, HBA 3, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): NC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O
InChIKey: CTINALKUKCEPOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-alpha (PPAR alpha)
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.41, ALogP 3.03, HBA 4, HBD 2, PSA 98.85, QED 0.44
Compound (SMILES): CCCCCCCOC(=O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: POPQMXAKAVJFNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 371.41, ALogP 3.47, HBA 4, HBD 3, PSA 95.86, QED 0.28
Compound (SMILES): CC(=O)N[C@@H]([C@H](O)[C@H](O)CO)[C@H]1OC(O)(C(=O)O)C[C@@H]1O
InChIKey: ZKDMLSDSJQJFAB-JSBTYTCASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.27, ALogP -3.87, HBA 8, HBD 7, PSA 176.78, QED 0.26
Compound (SMILES): c1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: PKUGRVAJRGZDJP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 267.37, ALogP 3.83, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)c(OC)ccc12)c1cccs1
InChIKey: MHWRJCBZOCBFBD-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.45, ALogP 4.35, HBA 5, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)cccc12)c1cccs1
InChIKey: MBVKPOXXMWDHKB-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter; Average of two experiments
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 313.42, ALogP 4.34, HBA 4, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CCOC(=O)CCN(C)CCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: WFIOVYUONYLVRV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(c4ccccc4)SCCS3)cc1OC2(C)C
InChIKey: MZRAFUHMUIHTGW-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards Cannabinoid receptor 1 using CP-55940 as radioligand in HEK293 EBNA cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 424.63, ALogP 6.68, HBA 4, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): O=C(CCCCc1nc2c(cc1C1CC1)CCCN2)NCC(C(=O)O)c1ccc2c(c1)OCC2
InChIKey: ITHSUPJAQZZIJZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 463.58, ALogP 3.95, HBA 5, HBD 3, PSA 100.55, QED 0.46
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4noc(C(F)(F)F)n4)cc3)cncc2s1
InChIKey: LBYIVNYUBVIWHZ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.37, ALogP 4.52, HBA 7, HBD 1, PSA 90.14, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
InChIKey: GLLFTKWSGWTUNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 489, ALogP 2.53, HBA 6, HBD 3, PSA 123.29, QED 0.43
Compound (SMILES): CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-KRWDZBQOSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)N(C(C)C)CC3
InChIKey: LARDWCCMZDLNEL-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 307.44, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)NCC3
InChIKey: MNRGHKYZSUNTQE-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.33, ALogP 3.11, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NLZHGGDXJOQTGD-VPNBEMCWSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1058.16
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SJBCJAIPDPLGHE-NNRRWXBASA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1037.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OCYPKXUWYBEXJM-FPMIIBKUSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1199.28
Compound (SMILES): N[C@@H](CCCCNS(=O)(=O)c1ccccc1F)CNC1CCc2cc(O)ccc2C1Cc1cccnc1
InChIKey: DYRFYKOYSPZJNA-HVGLPDNPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.68, ALogP 3.63, HBA 6, HBD 4, PSA 117.34, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)NC(C(=O)N[C@H](C=O)Cc1ccccc1)C2
InChIKey: RAVKKRCZWPMFFG-VYRBHSGPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.47, ALogP 0.83, HBA 6, HBD 2, PSA 110.8, QED 0.64
Compound (SMILES): CCCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: FSCOADFARBASQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 508.43, ALogP 6.02, HBA 4, HBD 3, PSA 88.02, QED 0.17
Compound (SMILES): CCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WTJGTMFQALCKRT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 494.41, ALogP 5.63, HBA 4, HBD 3, PSA 88.02, QED 0.19
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)OC
InChIKey: VVIOFNLYMYRTDZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.59, ALogP 5, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): COc1c(OS(=O)(=O)C(F)(F)F)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: LJVSVAFPJCZZNX-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 413.42, ALogP 3.68, HBA 5, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCC(Br)C(=O)O
InChIKey: DPRAYRYQQAXQPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal human recombinant Lck expressed in baculovirus infected in Sf9 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.33, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CCCCC(NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOEDJODWGAJPQM-POSLAHMBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.39, ALogP 0.43, HBA 3, HBD 4, PSA 130.8, QED 0.4
Compound (SMILES): CCCOc1c(OCCCn2ccnc2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIKey: YMTIRZYQJYUIMI-DQEYMECFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 616.73, ALogP 5.12, HBA 11, HBD 0, PSA 124.41, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(Cl)c6N)CC5)CC4)OCCO3)cc2)cc1
InChIKey: MGDIAZGFFCFFMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 640.2, ALogP 4.98, HBA 8, HBD 1, PSA 111.4, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(C)c6N)CC5)CC4)OCCO3)cc2)cc1
InChIKey: AEYQIDXHXHKLQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 619.78, ALogP 4.64, HBA 8, HBD 1, PSA 111.4, QED 0.38
Compound (SMILES): CNc1ccccc1C(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc(OC)cc5)cc4)OCCO3)CC2)CC1
InChIKey: BXEUWKFFSRINDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 619.78, ALogP 4.79, HBA 8, HBD 1, PSA 97.41, QED 0.38
Compound (SMILES): CN(CC(C(=O)O)c1ccc2c(c1)OCC2)C(=O)CCCCc1nc2c(cc1C1CC1)CCCN2
InChIKey: RXTBIRIYBNVLMP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 477.61, ALogP 4.29, HBA 5, HBD 2, PSA 91.76, QED 0.5
Compound (SMILES): CN(CC(C(=O)O)c1ccc2c(c1)OCC2)C(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: CKABJNNBXOFZHJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 437.54, ALogP 3.41, HBA 5, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4cncn4C)cc3)cncc2s1
InChIKey: LQGWLGOZCRRKCJ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.43, ALogP 3.85, HBA 6, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): N[C@@H](CCCCNS(=O)(=O)c1ccccc1F)C(=O)NC1CCc2cc(F)ccc2C1Cc1cccnc1
InChIKey: ALVGMHQSSHZIGN-DHWVBAGJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 542.65, ALogP 3.59, HBA 5, HBD 3, PSA 114.18, QED 0.32
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)O
InChIKey: ZDDCTQTVSMCBOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 398.46, ALogP 3.44, HBA 5, HBD 1, PSA 82.06, QED 0.4
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Cl
InChIKey: PCBMXZQDEQINJG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 391.88, ALogP 4.74, HBA 3, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): C=C(CC[C@]12O[C@H](c3c[nH]cn3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: HCMNVEOWYDBYKQ-UWKURYEASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 544.56, ALogP 0.99, HBA 9, HBD 6, PSA 199.5, QED 0.22
Compound (SMILES): C=C(CC[C@]12O[C@H](c3cscn3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: RBHWSLOPGSALOY-UWKURYEASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 561.61, ALogP 1.72, HBA 10, HBD 5, PSA 183.71, QED 0.25
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: GWXIMTBMRWMHCD-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 341.45, ALogP 5.02, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(C)c(O)c1-3
InChIKey: OJGAXSYOOYSPGN-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(N)[C@@H]1CC2
InChIKey: UVOFCPMSDXAVBD-BRWVUGGUSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Effective concentration against DNA polymerase alpha
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 259.39, ALogP 3.42, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1
InChIKey: KRVNQLOXQIJQEY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.37, ALogP 4.52, HBA 2, HBD 1, PSA 52.89, QED 0.84
Compound (SMILES): NC(=O)c1cc2c(Oc3ccccc3CC(O)CO)cncc2s1
InChIKey: WBELHIXJMJMRKQ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 2.08, HBA 6, HBD 3, PSA 105.67, QED 0.63
Compound (SMILES): O=C(O)CCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: HDDMEFZHCWVDIJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.35, ALogP 4.42, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(=O)(=O)c1ccccc1
InChIKey: SHSJNKJJJLNOHA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.6, ALogP 3.87, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(C)(=O)=O
InChIKey: YSKWKWDFQCLMFU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.53, ALogP 2.44, HBA 5, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): O=C1Cc2cc(-c3cccc(Cl)c3)ccc2N1
InChIKey: LWHARHQOLDBWIF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 243.69, ALogP 3.5, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC1C(=O)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: KZRQXXFREIHRTL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 257.72, ALogP 4.06, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C1Nc2ccc(-c3cccc(Cl)c3)cc2C12CC2
InChIKey: VEZSAICRYRMJTF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 269.73, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C4=NCCN4)cc3)cncc2s1
InChIKey: WABJPWSEHJYYAY-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.42, ALogP 2.8, HBA 6, HBD 2, PSA 75.61, QED 0.76
Compound (SMILES): Brc1cccc(Nc2nncc3ccccc23)c1
InChIKey: GTYRWVZYZNJYJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.16, ALogP 4.14, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): NC(=O)Nc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1.[Na+]
InChIKey: WSEYJXIUVVFBJU-IPZCTEOASA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 433.25, ALogP 4.32, HBA 3, HBD 5, PSA 137.31, QED 0.38
Compound (SMILES): CCCCCCCc1nc(-c2ccc(CNCCCP(=O)(O)O)cc2)no1
InChIKey: VKXANKHCILEVSX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 395.44, ALogP 3.91, HBA 5, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc4oc5ccccc5c4c3)[C@@H]1C2
InChIKey: CVLLFECJXVDQEK-LGNCZSJASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 459.59, ALogP 6.57, HBA 3, HBD 2, PSA 79.54, QED 0.29
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3cccc4ccsc34)[C@@H]1C2
InChIKey: PRAQOLJQDLFDPN-QDZVRNECSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4cc(O)ccc34)[C@@H]1C2
InChIKey: XBMHFWWINKBETI-MFJOXFORSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)O
InChIKey: PUTUUAYFZXHMSI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-alpha (PPAR alpha)
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.44, ALogP 2.92, HBA 6, HBD 2, PSA 94.09, QED 0.38
Compound (SMILES): C=C(CC[C@]12O[C@H](c3csc(N)n3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WMZYXGCVUAKFLX-KDZRXXSVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 728.86, ALogP 4.48, HBA 12, HBD 5, PSA 215.8, QED 0.09
Compound (SMILES): C=C(CC[C@]12O[C@H](c3cscn3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: STTBFTNNVHDINY-LFFOYWGTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 713.85, ALogP 4.9, HBA 11, HBD 4, PSA 189.78, QED 0.1
Compound (SMILES): c1ccc(CO[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: ZIFAINJUDMIJOM-OAQYLSRUSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 387.49, ALogP 3.58, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: DGNFGNOCBIOZCU-JOCHJYFZSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 400.53, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.52