lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2sc(C(=O)NCc3nccs3)c(N)c2c(C)c1Cl
InChIKey: SOYOZXYAFZCPNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.87, ALogP 3.54, HBA 6, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccc(C(F)(F)F)cc3)c(N)c2c(C)c1Cl
InChIKey: REDRCGPSFXIFOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 413.85, ALogP 5.1, HBA 4, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccccc3N(C)C)c(N)c2c(C)c1Cl
InChIKey: DXJGMJHFQFOCEG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.92, ALogP 4.14, HBA 5, HBD 2, PSA 71.25, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=O)c2sc3nc(C)c(Cl)c(C)c3c2N)cc1
InChIKey: CPKLMCSBKMBWGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.88, ALogP 4.8, HBA 5, HBD 2, PSA 77.24, QED 0.69
Compound (SMILES): Cc1nc2sc(C(=O)NC3CCOC3)c(N)c2c(C)c1Cl
InChIKey: PEZABYICBULKQF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 325.82, ALogP 2.67, HBA 5, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Cc1nc2sc(C(=O)NC3COC3)c(N)c2c(C)c1Cl
InChIKey: UNGREJGEDNOOMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.79, ALogP 2.28, HBA 5, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Cc1nc2sc(C(=O)NC(C)C)c(N)c2c(C)c1Cl
InChIKey: RLGMNSRRTQWJIR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 297.81, ALogP 3.29, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): C[Si](C)(c1ccccc1)c1ccc(O)cc1
InChIKey: QXIQBDCQUFEYPC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ERalpha expressed in HEK293 cells assessed as inhibition of E2-induced transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 228.37
Compound (SMILES): COc1cc(C(O)c2c(-c3cc[nH]c3)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: YIDKQFGMXKRFAQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.43, ALogP 4.27, HBA 4, HBD 3, PSA 79.5, QED 0.47
Compound (SMILES): COc1cc(Cc2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: KTTHUXOEXYKHFJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.59, ALogP 5.49, HBA 6, HBD 1, PSA 82.55, QED 0.3
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIKey: QIXIXNQUZZMYMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 405.35, ALogP 3.52, HBA 4, HBD 1, PSA 58.36, QED 0.68
Compound (SMILES): CCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIKey: CTCPWCSJPUAEEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.38, ALogP 4.01, HBA 4, HBD 1, PSA 58.36, QED 0.65
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cc2)cn1
InChIKey: QWNDWUZCYJENRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.36, ALogP 3.38, HBA 4, HBD 1, PSA 58.36, QED 0.75
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)CCc4ccccc43)c(F)c2)cn1
InChIKey: MPCPECLKVIQFTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 335.38, ALogP 3.71, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)COc4ccccc43)c(F)c2)cn1
InChIKey: AQPGFFGNLJLJCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.35, ALogP 3.15, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)CSc4ccccc43)c(F)c2)cn1
InChIKey: ZVMLRXZTDJMNBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 353.42, ALogP 3.87, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)Cc4ccccc43)c(F)c2)cn1
InChIKey: AWGNMEAIKYCZDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.36, ALogP 3.32, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(N)c4ccccc43)c(F)c2)cn1
InChIKey: JNEFKZLJQABSCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.37, ALogP 2.77, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): c1ccc2sc(Oc3ccc4c(CN5CCCCC5)coc4c3)nc2c1
InChIKey: XAILZKMAGMYSMC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.47, ALogP 5.82, HBA 5, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): c1cnc2nc(Oc3ccc4oc(CN5CCCCC5)cc4c3)sc2c1
InChIKey: YZXLYQYOUGYJAP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 365.46, ALogP 5.22, HBA 6, HBD 0, PSA 51.39, QED 0.5
Compound (SMILES): c1cnc2nc(Oc3ccc4cc(CN5CCCCC5)oc4c3)sc2c1
InChIKey: SHQARKWHJUQQBE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 365.46, ALogP 5.22, HBA 6, HBD 0, PSA 51.39, QED 0.5
Compound (SMILES): c1cnc2nc(Oc3ccc4c(CN5CCCCC5)coc4c3)sc2c1
InChIKey: JIUIVSNALYIYDF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 365.46, ALogP 5.22, HBA 6, HBD 0, PSA 51.39, QED 0.5
Compound (SMILES): c1ccc2sc(Oc3ccc4c(CN5CCOCC5)coc4c3)nc2c1
InChIKey: NHQCIXXCPKITFT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.44, ALogP 4.67, HBA 6, HBD 0, PSA 47.73, QED 0.53
Compound (SMILES): c1cnc2nc(Oc3ccc4c(CN5CCOCC5)coc4c3)sc2c1
InChIKey: VYTSLRHFZVVVTL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.43, ALogP 4.06, HBA 7, HBD 0, PSA 60.62, QED 0.54
Compound (SMILES): O=C(O)C1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
InChIKey: PBFXIFNZNWKWMV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.48, ALogP 5.13, HBA 6, HBD 1, PSA 75.8, QED 0.49
Compound (SMILES): O=C(O)C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIKey: QLODKRVWQXTRHR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 409.47, ALogP 4.53, HBA 7, HBD 1, PSA 88.69, QED 0.52
Compound (SMILES): CC(=O)NC1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
InChIKey: RDDQQKHXDCUMRC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.52, ALogP 4.94, HBA 6, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): CC(=O)NC1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIKey: RTUNCRWULFXKRD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 422.51, ALogP 4.33, HBA 7, HBD 1, PSA 80.49, QED 0.52
Compound (SMILES): O=C1CCCN1C1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
InChIKey: QBEVTSZSJWVEJZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 447.56, ALogP 5.42, HBA 6, HBD 0, PSA 58.81, QED 0.41
Compound (SMILES): O=C1CCCN1C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIKey: CNUWMYXCQATFJB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.55, ALogP 4.82, HBA 7, HBD 0, PSA 71.7, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1coc2cc(Oc3nc4ccccc4s3)ccc12
InChIKey: ZGEXFOWVDRWKQA-REPLKXPHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 447.56, ALogP 5.47, HBA 6, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
InChIKey: QNSUCIYUTKYXIP-BCDXTJNWSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.55, ALogP 4.86, HBA 7, HBD 1, PSA 80.49, QED 0.47
Compound (SMILES): CS/C(=C/C(=O)c1ccc(C)cc1)Nc1nc2ccccc2s1
InChIKey: DJQLWVNVXRQDMO-GZTJUZNOSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of pig pancreatic alpha-amylase by Bernfeld method
Measurement: IC50 = 20590 nM (pChEMBL 4.690000057220459)
Descriptors: MW 340.47, ALogP 5.1, HBA 5, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(O)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O
InChIKey: ANXXDICEZCGHTO-MQFIMZJJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin-1 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 644.66, ALogP -0.99, HBA 17, HBD 8, PSA 241.72, QED 0.11
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@H]1O
InChIKey: KPVDZDWKPRUGKK-MQFIMZJJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin-1 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 612.66, ALogP -0.4, HBA 15, HBD 6, PSA 201.26, QED 0.15
Compound (SMILES): C=C(C)n1c(=O)n(CCN2CCC(N(C(=O)CC)c3cccc(Cl)c3)CC2)c2ccccc21
InChIKey: GTFUIVFMMYKZKW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 467.01, ALogP 4.85, HBA 5, HBD 0, PSA 50.48, QED 0.5
Compound (SMILES): C=C(C)n1c(=O)n(CCN2CCC(N(C(=O)CC)c3cc(Cl)ccc3Cl)CC2)c2ccccc21
InChIKey: DPGPXZCLSCXCQW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.46, ALogP 5.51, HBA 5, HBD 0, PSA 50.48, QED 0.43
Compound (SMILES): C=C(C)n1c(=O)n(CCN2CCC(N(C(=O)OCC)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: QHYUCFPCBINQBH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 517.46, ALogP 5.73, HBA 6, HBD 0, PSA 59.71, QED 0.4
Compound (SMILES): CCOC(=O)N(c1ccccc1)C1CCN(CCn2c(=O)n(C3CC3)c3ccccc32)CC1
InChIKey: OQEVMUXLFSRYRW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.57, ALogP 4.27, HBA 6, HBD 0, PSA 59.71, QED 0.54
Compound (SMILES): COc1ccc(C(CN(C)C)[Si]2(O)CCCC2)cc1
InChIKey: NPHHKEQIFWZXEX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells assessed as decrease in [3H]-dopamine reuptake after 10 mins by scintillation counting method
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 279.46
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 PLpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3)n2)c1
InChIKey: WMZQATIJDWATFY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 349.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3OC)n2)c1OC
InChIKey: KEKAMKGLDCNNBK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK-293 cells
Measurement: Ki = 493.7 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): COc1ccc(OC)c(-c2cc(NC(C)=O)nc(-c3cc(OC)ccc3OC)n2)c1
InChIKey: ZKUMHHBMXWILBS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: WPGRSZLFNFYSPR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 941.05, ALogP 4.89, HBA 12, HBD 4, PSA 216.1, QED 0.09
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: XLNFBXKUCFOQRQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 955.08, ALogP 5.28, HBA 12, HBD 4, PSA 216.1, QED 0.08
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: DRCOOMXUPYOBBW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 983.14, ALogP 6.06, HBA 12, HBD 4, PSA 216.1, QED 0.06
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: BZTZPJQXNWROKR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1011.19
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: BUELAJMDFCPTAV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1039.24
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: FHCIUVTYGHWJQR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1123.41
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(C(=O)N4CCCN(C5(c6ccc(Oc7ccccc7)cc6)C(=O)NC(=O)NC5=O)CC4)cc3)CC2)C(=O)N1
InChIKey: UKASSNVNXOWYDK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 918.96, ALogP 4.09, HBA 12, HBD 4, PSA 216.1, QED 0.15
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: PHKLGXHLOXCURO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 870.92, ALogP 2.94, HBA 12, HBD 4, PSA 216.1, QED 0.16
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: XATUMTIXUAJCSA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 884.95, ALogP 3.33, HBA 12, HBD 4, PSA 216.1, QED 0.15
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: HTUSESRFPXTJLY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 898.97, ALogP 3.72, HBA 12, HBD 4, PSA 216.1, QED 0.11
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: LYRSIRCJLISGFP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 913, ALogP 4.11, HBA 12, HBD 4, PSA 216.1, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: WDDBBBHPBMFFCX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 927.03, ALogP 4.5, HBA 12, HBD 4, PSA 216.1, QED 0.1
Compound (SMILES): O=C(CCCCCONC(=O)Nc1cnc2ccccc2c1)NO
InChIKey: WIIHTSGYTBNRBX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.36, ALogP 2.35, HBA 5, HBD 4, PSA 112.58, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit T670I mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit T670I mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit T670I mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O
InChIKey: YRHUQCFZMPCIDO-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.3, ALogP 2.29, HBA 5, HBD 1, PSA 67.48, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: VKBQZSAOIDUDJG-XMHGGMMESA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 2.75, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: GKDCYDHTHCBRLI-RCCKNPSSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.86, ALogP 3.79, HBA 5, HBD 0, PSA 61.98, QED 0.45
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: VVDWLSQEGZBOBU-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.39, ALogP 2.18, HBA 4, HBD 0, PSA 23.77, QED 0.8
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: KUPGDBTUKULRSA-ISPAPPPSSA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of Plasmodium falciparum Threonyl tRNA synthetase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 377.43, ALogP -0.15, HBA 8, HBD 4, PSA 161.29, QED 0.54
Compound (SMILES): O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12
InChIKey: CDQUJZKBRAFWNG-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 308.66, ALogP 3.67, HBA 6, HBD 1, PSA 94.09, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: FOHZDTKASOAAHR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 13260 nM (pChEMBL 4.880000114440918)
Descriptors: MW 348.45, ALogP 5.02, HBA 2, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DSQDJFIPMKAAEA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.44, ALogP 5.39, HBA 2, HBD 1, PSA 45.33, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: SGMQGHSYVKSXJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.46, ALogP 5.06, HBA 1, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: ZIYQEALFXCILIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 359.35, ALogP 4.78, HBA 1, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): O=C(Oc1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: SLMXNJGLKVCCJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.33, ALogP 4.45, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): CCCCCc1cccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: NFYNNYWTIHEANH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 378.47, ALogP 5.16, HBA 3, HBD 2, PSA 65.56, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: AADBLBDNKSDEHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 364.45, ALogP 4.73, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: OQHBZCPDRBRRLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 384.44, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.51
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ALVQMTIPUHDWOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 384.44, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.51
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Oc1cccc(-c2ccccc2)c1
InChIKey: CGNMYDMPTFSYLP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 5.66, HBA 3, HBD 2, PSA 65.56, QED 0.46
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: SQFKPPTZMUHVSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 363.46, ALogP 4.76, HBA 2, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: HFOVEBXKPMCLNH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells assessed as increase in ionomycin-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 363.46, ALogP 4.76, HBA 2, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: DABLVTLMMGZULL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 13820 nM (pChEMBL 4.860000133514404)
Descriptors: MW 375.35, ALogP 4.48, HBA 2, HBD 3, PSA 68.36, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: KMBADDOSUZGLRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 375.35, ALogP 4.48, HBA 2, HBD 3, PSA 68.36, QED 0.59
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ROTOWNTYVRPDBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 383.45, ALogP 5.13, HBA 2, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ACXFNIABNDSHLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.45, ALogP 5.13, HBA 2, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: CDZHAJPWVCHDAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 377.49, ALogP 5.32, HBA 2, HBD 3, PSA 68.36, QED 0.54
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: NMPUQWLHCXWBAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 389.38, ALogP 5.04, HBA 2, HBD 3, PSA 68.36, QED 0.55
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: LWDQBCXSBWLKRA-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.69, ALogP 7.9, HBA 2, HBD 2, PSA 56.33, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: WAUQCMVPPHRPSG-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.68, ALogP 7.8, HBA 2, HBD 2, PSA 56.33, QED 0.21
Compound (SMILES): O=C(CCCCCCCc1ccccc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: FPINRVRBLZJXCJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [14C]anandamide as substrate assessed as formation of [14C]ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 5.34, HBA 2, HBD 2, PSA 56.33, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: NTWYHWVQCWADJS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.45, ALogP 4.37, HBA 2, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: IJNSBNQHKKYWOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 368.44, ALogP 4.74, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): O=C(Cc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: JKCWMHBVCJOUKA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 19450 nM (pChEMBL 4.710000038146973)
Descriptors: MW 382.46, ALogP 4.67, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: IFYAMRAHDMRWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 364.45, ALogP 4.73, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OC)c(OC)c3)n2)cc1OC
InChIKey: XXUFIKUZGVRKIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-catenin/Tcf4 (unknown origin) in human SW480 cells assessed as reduction in cyclin D1 level qRT-PCR analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: ZLZJYPLAARWUEF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.96, ALogP 4.37, HBA 7, HBD 1, PSA 77.31, QED 0.6
Compound (SMILES): COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1
InChIKey: YTRKGSFSZXFLJT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.5, ALogP 4.12, HBA 6, HBD 1, PSA 64.42, QED 0.7
Compound (SMILES): COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
InChIKey: JKDVQSBZXOTCNO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.48, ALogP 4.22, HBA 7, HBD 1, PSA 79.64, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: BAKKPDUWEXRTIN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorescence assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 280.32, ALogP 1.72, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NOCCCCCC(=O)NO)cc1C
InChIKey: XBQPEXDCROFSOE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorescence assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorescence assay
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39