lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)NCc1ccccc1
InChIKey: KATOLVAXCGIBLO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in rat DRG neuron assessed as inhibition of calcium uptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 240.31, ALogP 2.69, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CNC(=O)c1c(C)c2c(c(C(=O)NC)c1-c1ccccc1OC)Nc1ccccc1S2
InChIKey: SGLCGLLOKYJDBL-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.53, ALogP 4.6, HBA 5, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): CNC(=O)c1c(C)c2c(c(C(=O)NC)c1-c1ccc(OC)cc1)Nc1ccccc1S2
InChIKey: VYEXFUCTAWZSLG-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 433.53, ALogP 4.6, HBA 5, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): CNC(=O)c1c2c(c(C)c(C(C)=O)c1-c1ccc3c(c1)OCO3)Sc1ccccc1N2
InChIKey: WJEWYCDQBDGNCS-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 432.5, ALogP 5.16, HBA 6, HBD 2, PSA 76.66, QED 0.44
Compound (SMILES): CNC(=O)c1c2c(c(C)c(C(C)=O)c1-c1ccc([N+](=O)[O-])cc1)Sc1ccccc1N2
InChIKey: QTLLRVNNYOZMKI-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 433.49, ALogP 5.34, HBA 6, HBD 2, PSA 101.34, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCCC3)c1)C2
InChIKey: YUVGMQGHHQRBBC-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 377.48, ALogP 4.51, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCCC3)cc1)C2
InChIKey: IIVMDNBMVDWDCL-UDWIEESQSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 377.48, ALogP 4.51, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCCC3)c1)O2
InChIKey: CTQFKVDVFZCNFM-UUYOSTAYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.46, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN(C)C)c1)C2
InChIKey: SJOVKGALRUSVEK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.44, ALogP 3.36, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN(C)C)cc1)C2
InChIKey: RMGYGPYRGJIRPW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 339.44, ALogP 3.36, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCOC12CCC(C(=O)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C12
InChIKey: LXYMAMBIGFXLBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 483.61, ALogP 2.36, HBA 7, HBD 0, PSA 79.39, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(OC(C)=O)(CC4(C)C)C3C2=O)CC1
InChIKey: DPWUKQLYJJZSJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 525.65, ALogP 2.52, HBA 8, HBD 0, PSA 96.46, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(OC)(CC4)C3C2=O)CC1
InChIKey: UIPXVRQAUIPYIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 455.56, ALogP 2.11, HBA 7, HBD 0, PSA 71.55, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: MGMRQABEGQLUFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 509.65, ALogP 3.12, HBA 7, HBD 0, PSA 79.39, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1Br
InChIKey: LCOWZPIPSUYVOG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.15, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1
InChIKey: RRTMMOJLZVSKHN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.28, ALogP 3.25, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LZOHGRMVIRLGGP-ZHWHHXEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for binding affinity against [3H]- DAMGO labeled mu opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 472.59, ALogP 3.15, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YFRQNHKADBUSLI-YEEFEOCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JVTNCAMTSNWREU-OKDLIUTPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): CNCCC1CCC(CCc2cc(F)ccc2OC)O1
InChIKey: NTTIJAHCUAQKMW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells by scintillation counting
Measurement: Ki = 66988 nM (pChEMBL 4.170000076293945)
Descriptors: MW 281.37, ALogP 2.92, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: FUIYMYNYUHVDPT-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.48, ALogP 4.1, HBA 6, HBD 2, PSA 110.69, QED 0.81
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(C(=O)O)(CC2)CC3)cc1
InChIKey: QTQFXYAZDDTDLQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 406.49, ALogP 4.03, HBA 6, HBD 2, PSA 110.69, QED 0.8
Compound (SMILES): Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DUFXRFNPGXQQOI-YXZULKJRSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Inhibition of Methanobacterium thermoautotrophicum ODCase at 55 degreeC by competitive binding assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 339.2, ALogP -3.15, HBA 9, HBD 6, PSA 197.33, QED 0.3
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: RNBMPPYRHNWTMA-UAKXSSHOSA-N
Target: Uridine 5'-monophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P11172
Assay: Reversible inhibition of human ODCase
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 342.17, ALogP -2.6, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(I)c1F
InChIKey: NJSVPTGGTXIMLP-UMMCILCDSA-N
Target: Uridine 5'-monophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P11172
Assay: Irreversible inhibition of human ODCase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.07, ALogP -1.99, HBA 8, HBD 5, PSA 171.31, QED 0.19
Compound (SMILES): [N-]=[N+]=Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ARRBQQMKVQEOHQ-UMMCILCDSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Reversible inhibition of Methanobacterium thermoautotrophicum ODCase
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 383.19, ALogP -1.65, HBA 9, HBD 5, PSA 220.07, QED 0.17
Compound (SMILES): Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLBMCLUPWOAIRA-UMMCILCDSA-N
Target: Uridine 5'-monophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P11172
Assay: Reversible inhibition of human ODCase
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 357.19, ALogP -3.01, HBA 9, HBD 6, PSA 197.33, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: SCTJKHUUZLXJIP-RUZDIDTESA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: PHENOSENSE assay: The PhenoSense report form includes drug resistance information for all of the approved nucleoside reverse transcriptase inhibitors (NRTIs), nonnucleoside reverse transcriptase inhibitors (NNRTIs), and protease inhibitors (PIs).
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 569.73, ALogP 6.86, HBA 9, HBD 2, PSA 134.61, QED 0.1
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC2CCc3cc(NS(C)(=O)=O)ccc32)cc1
InChIKey: KWKHFAQCJLUXTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]resiniferatoxin from rat TRPV1 expressed in CHO cells by scintillation counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 431.63, ALogP 4.01, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC2CCCc3cc(NS(C)(=O)=O)ccc32)cc1
InChIKey: WCENFABVIZISMS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]resiniferatoxin from rat TRPV1 expressed in CHO cells by scintillation counting
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.65, ALogP 4.4, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): COc1c(NS(C)(=O)=O)ccc2c1CCC2NC(=S)NCc1ccc(C(C)(C)C)cc1
InChIKey: OHUQTXKKRXPGRG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]resiniferatoxin from rat TRPV1 expressed in CHO cells by scintillation counting
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 461.65, ALogP 4.02, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CCN(C)Cc1cccc(CC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: CQZPKEFEHXEQPI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 353.46, ALogP 3.75, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCN(C)Cc1ccc(CC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: LQLHQUVZQVHQBV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 353.46, ALogP 3.75, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCN(C)Cc1cccc(CC2Oc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: RRUPPYSATHGXPZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 355.43, ALogP 3.34, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CCN(CC)Cc1cccc(CC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: MDZMZBMFJIRMKC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 367.49, ALogP 4.14, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN(CC)Cc1ccc(CC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: PZRWNXAFVGCYDT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 367.49, ALogP 4.14, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: NKEKMFGQCZYHDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.6, ALogP 1.9, HBA 8, HBD 0, PSA 95.94, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: IDQWWSHQGMFFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.61, ALogP 2.5, HBA 7, HBD 0, PSA 83.05, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: RAMUXFACRQWRIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 479.62, ALogP 3.11, HBA 6, HBD 0, PSA 70.16, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIKey: DWFZNIQAXOOQFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 497.61, ALogP 3.25, HBA 6, HBD 0, PSA 70.16, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4ccccc4n3)cc1)CC2
InChIKey: SVOYOGJLJFYPQH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NAALUTWMVSSPHM-ODWVLBEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 507.03, ALogP 3.81, HBA 5, HBD 3, PSA 82.03, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FNPUPASPXRTPGG-PILMVFDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 502.61, ALogP 3.16, HBA 6, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NBNXLAMYDYEUPQ-ZUXJCJRPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 562.71, ALogP 5.38, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): C=CCO[C@@]12CC[C@@H](NC(=O)/C=C/c3ccccc3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: GICDOVUDOFRTQS-PGVSONQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 512.65, ALogP 4.36, HBA 5, HBD 2, PSA 71.03, QED 0.41
Compound (SMILES): c1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1=N2
InChIKey: TZGQRNCWGBGNCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 273.34, ALogP 3.62, HBA 2, HBD 1, PSA 31.39, QED 0.67
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1
InChIKey: VGPKUACRBMPJLF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.51, ALogP 4.42, HBA 6, HBD 2, PSA 110.69, QED 0.76
Compound (SMILES): CC(C(=O)O)C12CCC(c3ccc(C4=Nc5c(N)ncnc5OC4(C)C)cc3)(CC1)CC2
InChIKey: SDCTVTHMLSAULR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.54, ALogP 4.66, HBA 6, HBD 2, PSA 110.69, QED 0.72
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCCC(C(=O)O)(CC2)CC3)cc1
InChIKey: DUEIVZSAOXTVES-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.51, ALogP 4.42, HBA 6, HBD 2, PSA 110.69, QED 0.76
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)cc1
InChIKey: VDXLLEOUOOXMHS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.55, ALogP 4.66, HBA 6, HBD 2, PSA 110.69, QED 0.71
Compound (SMILES): CCc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JBBLQWFDKGRNST-VPCXQMTMSA-N
Target: Uridine 5'-monophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P11172
Assay: Reversible inhibition of human ODCase
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 370.23, ALogP -2.03, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1CCOC1=O
InChIKey: YJTHUPUWKQRCLF-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity against LuxR mediated quorum sensing system in Vibrio fischeri ES114 expressing luxI assessed as decrease in luminescence intensity incubated for 4 to 8 hrs by bioluminescence analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 219.24, ALogP 0.66, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CCOC1=O
InChIKey: RUQJSJHHSDXJNE-NSHDSACASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 1.05, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): COc1c(NS(C)(=O)=O)ccc2c1CCCC2NC(=S)NCc1ccc(C(C)(C)C)cc1
InChIKey: SZNFIHWYZNOFGZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]resiniferatoxin from rat TRPV1 expressed in CHO cells by scintillation counting
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 475.68, ALogP 4.41, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1cc2c(cc1NS(C)(=O)=O)CCC2NC(=S)NCc1ccc(C(C)(C)C)cc1
InChIKey: ROVRBXREIUKAQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]resiniferatoxin from rat TRPV1 expressed in CHO cells by scintillation counting
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.65, ALogP 4.02, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): COc1cc2c(cc1NS(C)(=O)=O)CCCC2NC(=S)NCc1ccc(C(C)(C)C)cc1
InChIKey: ZZWURKKCOBTTRB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]resiniferatoxin from rat TRPV1 expressed in CHO cells by scintillation counting
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 475.68, ALogP 4.41, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): CCN(CC)Cc1cccc(CC2Oc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: XLIZCZUQXPPIHG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 369.46, ALogP 3.73, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): CCN(CC)Cc1ccc(CC2Oc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: ITFZJKJHMZSAEV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 369.46, ALogP 3.73, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN3CCCC3)c1)C2
InChIKey: YCLJOKFUFRTIMH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 365.47, ALogP 3.9, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN3CCCC3)cc1)C2
InChIKey: XMCHSNBMJUOVNZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 365.47, ALogP 3.9, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN3CCCC3)c1)O2
InChIKey: JQQLVJYCQBTIHJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 367.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIKey: XBSXKHOEIJSSGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.65, ALogP 3.1, HBA 6, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: HXUOJJQVISPVAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.61, ALogP 2.83, HBA 6, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: CASMCXIOOWFXPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.56, ALogP 1.62, HBA 7, HBD 0, PSA 86.71, QED 0.49
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: HPMLNBIUWWBSTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.57, ALogP 2.22, HBA 6, HBD 0, PSA 73.82, QED 0.5
Compound (SMILES): CC(=O)O[C@@]12CC[C@@H](NC(=O)/C=C/c3ccccc3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: OSVAKAHPJDCGIG-KAPPCOJISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 514.62, ALogP 3.73, HBA 6, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OC(=O)c3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QILFFGRYZJLTKE-WVHDXOAOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 576.69, ALogP 5.02, HBA 6, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OC(=O)Cc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GEMSCYQOJWLPOF-HZLVXORQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 590.72, ALogP 4.95, HBA 6, HBD 2, PSA 88.1, QED 0.29
Compound (SMILES): Nc1cc(F)ccc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIKey: KEABTVVGWBJHDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.38, ALogP 4.48, HBA 3, HBD 2, PSA 55.12, QED 0.68
Compound (SMILES): O=C1c2ccccc2CCc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: ONKRGPPYJKVSHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.35, ALogP 5.04, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1
InChIKey: YFDZJHWAOXLHFX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.52, ALogP 4.27, HBA 6, HBD 2, PSA 110.69, QED 0.75
Compound (SMILES): O=C(CC(=O)N[C@H]1CCOC1=O)Cc1ccccc1
InChIKey: SZKJWOMSLREKNK-LBPRGKRZSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escherichia coli in absence of natural autoinducer
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 261.28, ALogP 0.62, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN3CCCC3)cc1)O2
InChIKey: VVOAMVHBRFCOAQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN3CCCCC3)c1)C2
InChIKey: DDWFGGYILGYLLT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 379.5, ALogP 4.29, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN3CCCCC3)cc1)C2
InChIKey: ZEOMTRPLFHQJKZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 379.5, ALogP 4.29, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN3CCCCC3)c1)O2
InChIKey: RCIHCHNFFIUBJL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 381.47, ALogP 3.88, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: KLPPCDHCQOJYKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 437.58, ALogP 2.83, HBA 5, HBD 0, PSA 60.93, QED 0.51
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIKey: ZTVYIRQACQTQIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 455.57, ALogP 2.96, HBA 5, HBD 0, PSA 60.93, QED 0.49
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIKey: HPEQTWUGEGMZOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 451.61, ALogP 2.82, HBA 5, HBD 0, PSA 60.93, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: SZYCTBFARGECPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 495.62, ALogP 2.73, HBA 7, HBD 0, PSA 79.39, QED 0.33
Compound (SMILES): O=c1c2ccccc2ccc2cc(Nc3ccc(F)cc3F)ccc12
InChIKey: HQDWZDZNCCZBRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 333.34, ALogP 5.38, HBA 2, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): Nc1ccccc1Nc1ccc2c(=O)c3cccnc3ccc2c1
InChIKey: IVNNWHBPHXCJMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 313.36, ALogP 4.07, HBA 4, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): O=c1c2ccc(Nc3ccc(F)cc3F)cc2ccc2ncccc12
InChIKey: VSQHEDJSDFTDQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 334.32, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ncccc1C2=O
InChIKey: VDJGNBIAGPKNTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 315.38, ALogP 3.74, HBA 4, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): Nc1cc(F)ccc1Nc1ccc2c(c1)CCc1ncccc1C2=O
InChIKey: KLRXROPYPYEVEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.37, ALogP 3.88, HBA 4, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3)O2)cc1
InChIKey: NGGQJLUKXVOSPC-IKGOIYPNSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 414.96, ALogP 5.07, HBA 5, HBD 0, PSA 36.28, QED 0.48
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): O=c1oc2ccccc2n1CC1CCN(Cc2ccccc2)CC1
InChIKey: CJLDVRVPMPWWTN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 322.41, ALogP 3.51, HBA 4, HBD 0, PSA 38.38, QED 0.74
Compound (SMILES): O=c1oc2ccccc2n1CC1CCN(Cc2ccccc2Cl)CC1
InChIKey: LPDDAOYGFMPGEW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 356.85, ALogP 4.16, HBA 4, HBD 0, PSA 38.38, QED 0.7
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: WYGBIRAMGFCIIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.59, ALogP 2.72, HBA 6, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: GKDLGHONOSJPAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 453.58, ALogP 2.44, HBA 6, HBD 0, PSA 70.16, QED 0.62
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: FCUKEHVAKLVDOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.56, ALogP 2.44, HBA 5, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: BCUJSRIQDWAGJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 511.62, ALogP 2.66, HBA 8, HBD 0, PSA 88.62, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4c(c3)OCO4)cc1)CC2
InChIKey: QNSFKMNBRGMLDG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 460.53, ALogP 4.29, HBA 6, HBD 1, PSA 69.26, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccccc3)cc1)CC2
InChIKey: KMEUCDRCYYFJRQ-JLHYYAGUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.56, ALogP 4.96, HBA 4, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ncccc21
InChIKey: PDGWSAMBZOXARN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.34, ALogP 4.43, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Nc1ccccc1Nc1ccc2c(=O)c3cnccc3ccc2c1
InChIKey: CHXJZJOYDIINKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 313.36, ALogP 4.07, HBA 4, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1cccnc1C2=O
InChIKey: HIQBDOBLHCARQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 315.38, ALogP 3.74, HBA 4, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D expressed in human U-937 cells using cAMP as substrate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B2 expressed in African green monkey COS7 cells using cAMP as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc(Br)cc3)O2)cc1
InChIKey: PNQVUKWRIHCJMZ-IKGOIYPNSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.85, ALogP 5.84, HBA 5, HBD 0, PSA 36.28, QED 0.37
Compound (SMILES): O=c1oc2ccccc2n1CC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KIPLTTQDXSOXRU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 356.85, ALogP 4.16, HBA 4, HBD 0, PSA 38.38, QED 0.7
Compound (SMILES): O=c1oc2ccccc2n1CC1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: YJJFFLZDIZXNLC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 391.3, ALogP 4.81, HBA 4, HBD 0, PSA 38.38, QED 0.64
Compound (SMILES): O=c1oc2ccccc2n1CC1CCN(Cc2ccccc2F)CC1
InChIKey: GHVRLPJASSTXQN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.4, ALogP 3.65, HBA 4, HBD 0, PSA 38.38, QED 0.73
Compound (SMILES): O=c1oc2ccccc2n1CC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: GTMAVONEYLGFNB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 340.4, ALogP 3.65, HBA 4, HBD 0, PSA 38.38, QED 0.73
Compound (SMILES): Cc1ccccc1CN1CCC(Cn2c(=O)oc3ccccc32)CC1
InChIKey: SZLZXAYSBXQTJH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.44, ALogP 3.82, HBA 4, HBD 0, PSA 38.38, QED 0.73
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: UQSHHWKIQCOPBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 482.58, ALogP 2.04, HBA 8, HBD 0, PSA 92.28, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: TWMICGSNKYQXQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.59, ALogP 2.65, HBA 7, HBD 0, PSA 79.39, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIKey: LUTVROQGKPPUEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 499.58, ALogP 2.79, HBA 7, HBD 0, PSA 79.39, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIKey: UDRTUFZNVUDRLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.04, ALogP 3.3, HBA 7, HBD 0, PSA 79.39, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccccc3[N+](=O)[O-])cc1)CC2
InChIKey: VFBAMLGLZJGKAV-FMIVXFBMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.56, ALogP 4.86, HBA 6, HBD 1, PSA 93.94, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc1)CC2
InChIKey: HPERWTYTDIGYGD-KPKJPENVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477, ALogP 5.61, HBA 4, HBD 1, PSA 50.8, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c([N+](=O)[O-])cc1OC
InChIKey: HJSBLJRBBRYJDI-JXMROGBWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 547.61, ALogP 4.88, HBA 8, HBD 1, PSA 112.4, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)COc3ccccc3)cc1)CC2
InChIKey: GBYDFXOHYQLWKK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 446.55, ALogP 4.32, HBA 5, HBD 1, PSA 60.03, QED 0.53
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)OCc1ncccc1C2=O
InChIKey: DHKGZVNGWATLGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.35, ALogP 3.53, HBA 5, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): Nc1cc(F)ccc1Nc1ccc2c(c1)OCc1ncccc1C2=O
InChIKey: QYAORHUOTQKBRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 335.34, ALogP 3.67, HBA 5, HBD 2, PSA 77.24, QED 0.7