lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LKWRGPUPPVWOTK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for adenosine A3 receptor by displacement of specific binding of [125I]AB-MECA in membranes from CHO-A3 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5OC)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: JNJWKLSCJORTLT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against Adenosine A3 receptor by displacement of specific binding of [125I]AB-MECA in membranes prepared from CHO-A3 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YYNCXEIEPLRPCR-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory concentration against Opioid receptor delta 1 was measured using mouse vas deferens assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 586.69, ALogP 1.88, HBA 7, HBD 4, PSA 151.06, QED 0.24
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 3924 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12
InChIKey: WNFJTGITKNIPNM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: In vitro binding affinity against FLAP (5-Lipoxygenase activation protein)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1
InChIKey: JFNKXGOEOQCXDM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.51, ALogP 2.78, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RJEWWPFKTYWTSS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 607.76, ALogP 5.29, HBA 6, HBD 3, PSA 130.6, QED 0.15
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BLQSJTWUUQHVBT-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant His-tagged DPP4 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.55, ALogP 2.43, HBA 5, HBD 1, PSA 93.67, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of alphaCaMK2 autophosphorylation at Thr286 using [gamma32P]ATP incubated for 30 secs prior to ATP addition measured after 30 secs
Measurement: IC50 = 18010 nM (pChEMBL 4.739999771118164)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): Cc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIKey: IYCJVTFMIQICDJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: In vitro binding affinity against FLAP (5-Lipoxygenase activation protein)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.08, ALogP 9.09, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 6-beta-hydroxy-testosterone formation using testosterone as substrate preincubated for 20 mins in absence of NADPH followed by incubation with substrate for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human beta-2 adrenergic receptor by displacing [125I]iodocyanopindolol expressed in hamster CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JSSBJZNAQLSMID-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 642.27, ALogP 4.82, HBA 6, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7a receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of PGD2-induced inositol phosphate formation at human Prostaglandin D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 20 mins
Measurement: EC50 > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12
InChIKey: WNFJTGITKNIPNM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level using RP-HPLC method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1
InChIKey: JFNKXGOEOQCXDM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 407.51, ALogP 2.78, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RJEWWPFKTYWTSS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 607.76, ALogP 5.29, HBA 6, HBD 3, PSA 130.6, QED 0.15
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BLQSJTWUUQHVBT-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 481.55, ALogP 2.43, HBA 5, HBD 1, PSA 93.67, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 9127 nM (pChEMBL 5.039999961853027)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from fibrillar amyloid beta 42 (unknown origin) after 3 hrs
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): Cc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIKey: IYCJVTFMIQICDJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.08, ALogP 9.09, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity at adrenergic beta 1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor assessed as inhibition of DK-PGD2-induced eosinophil chemotaxis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of JWH133
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human 5HT2B receptor
Measurement: IC50 = 9.66 nM (pChEMBL 8.020000457763672)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12
InChIKey: WNFJTGITKNIPNM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1
InChIKey: JFNKXGOEOQCXDM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 407.51, ALogP 2.78, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes by radiometric method
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: Inhibition of GFP-tagged Candida albicans CDR1 expressed in Saccharomyces cerevisiae assessed as inhibition of R6G efflux
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 14970 nM (pChEMBL 4.829999923706055)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in tail current at membrane potential of +20 mV
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human cloned D2 receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 37740 nM (pChEMBL 4.420000076293945)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding affinity to PKCepsilon C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 18810 nM (pChEMBL 4.730000019073486)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human beta-2 adrenergic receptor by displacing [125I]iodocyanopindolol expressed in hamster CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human cloned D3 receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at human OXE receptor fused with G-alphai assessed as inhibition of 5-oxo-ETE-induced GTPgammaS binding after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior to substrate addition measured after 1 min
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding affinity to PKCtheta C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4
Measurement: IC50 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as increase in NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent based cAMP Hunter assay
Measurement: EC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior to substrate addition measured after 1 min
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as cAMP accumulation incubated for 60 mins in presence of forskolin by fluorescence based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of CU-6PMN from human PPARgamma-LBD (206 to 477 residues)/human RXRalpha-LBD (224 to 462 residues) heterodimer incubated for 30 mins by fluorospectrometer
Measurement: IC50 = 4822.4 nM (pChEMBL 5.320000171661377)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of autophosphorylated alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior to substrate addition measured after 1 min
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostacyclin receptor expressed in human 293 cell membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65