lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(c1ccccc1)C(O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: QJAUBUSJQRXFTG-GETIXZKPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 387.52, ALogP 3.91, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): Cc1nccc2c1[nH]c1cc(O)ccc12
InChIKey: SATMZMMKDDTOSQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant full length GST-tagged DYRK1A expressed in baculovirus expression system assessed as decrease in tau phosphorylation at S396 preincubated for 10 mins followed by tau addition by Western blot analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 198.22, ALogP 2.73, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3ccc(F)cc3)c1)CC2
InChIKey: JQFXXJWMPNICNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2
InChIKey: GZWPHROGQGOESZ-HJWRWDBZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in human embryonic kidney cells
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1Cl)CC2
InChIKey: KAPIMFXUEAUWJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 447.84, ALogP 6.02, HBA 3, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3ccncc3)cc1)CC2
InChIKey: ZQGJURWSBLKGJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3cccnc3)nc1)CC2
InChIKey: UFWHHDBSWOBBQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.39, ALogP 4.77, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)CCc1ccccc1
InChIKey: GDVRZKITCJWGMS-KWBANXLOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 2014 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.49, ALogP 3.56, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CC(O)(/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)Cc1ccccc1
InChIKey: IGVPZJXNGDQLRO-MUEFQPRUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 373.49, ALogP 3.56, HBA 3, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: JWYPJSNXPZTEHL-VDYYAZEHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 383.5, ALogP 2.45, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C=C(Br)Br)cc1)N2
InChIKey: AEYFRZGFXCIRPL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity against human norepinephrine transporter in human embryonic kidney cell line by using [125I]-RTI-55 radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 429.15, ALogP 4.17, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(-c3cccnc3)ccc1F)CC2
InChIKey: NTNQMMLNOPGXJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding constant for full-length MST1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cccnc3)c1)CC2
InChIKey: SCIWSGYMXWZBPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.39, ALogP 4.77, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(/C=C\Br)cc1)N2
InChIKey: PETAHELMBJGYJY-HJWRWDBZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity against human norepinephrine transporter in human embryonic kidney cell line by using [125I]-RTI-55 radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 350.26, ALogP 3.45, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(OC)ccc3n2)cc1
InChIKey: OMDFUGQWTUUDGN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M2 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): Clc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: CPOUJACQGWJJQB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 288.74, ALogP 2.82, HBA 4, HBD 1, PSA 67.6, QED 0.78
Compound (SMILES): c1coc(C2CN3CCC2CC3)c1
InChIKey: FRMNLSFKADQIJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 177.25, ALogP 2.09, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCC2
InChIKey: QDHZXGMIXINGGX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 1-lipoxygenase (LOX)in RBL cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 286.41, ALogP 4.68, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization (ITP)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CCN1C(=O)CC2(CCN(C)CC2)C1=O
InChIKey: UIHKDOBBVHGTAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: M2 agonist activity estimated by depression of isolated guinea pig left atrium
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 210.28, ALogP 0.48, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cc(F)cc(F)c3)c1)CC2
InChIKey: WZSHMSZLYVIMJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.38, ALogP 5.65, HBA 3, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCc2c[nH]cn2)cc1Br
InChIKey: MFMMJKGZEGTTSV-DEDYPNTBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity to histamine H3 receptor in guinea pig brain membrane
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.23, ALogP 1.91, HBA 5, HBD 3, PSA 99.6, QED 0.39
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3ccccc3)c1)CC2
InChIKey: VMBKNKMDWXZGME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3
InChIKey: ZMYDAPJHGNEFGQ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Percent inhibition of colchicine binding(ICB) at 5 uM [3H]colchicine concentration
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 283.26, ALogP 3.06, HBA 3, HBD 1, PSA 51.32, QED 0.75
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Compound was tested for its ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: WSIGXVIJXZJQQB-IPIYZFISSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1373.67
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@H]1C
InChIKey: YRGIQICNKWCKCO-CJNGLKHVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity tested in vitro at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCCC2(C)C
InChIKey: PGIRHMOXRXNJAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 1-lipoxygenase (LOX)in RBL cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.5, ALogP 5.81, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: WSIGXVIJXZJQQB-IKCYIKGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1373.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCNC(=O)C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: DTOXTAPVGGMSBI-DVDZSZLESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1373.67
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@@H]1C
InChIKey: YRGIQICNKWCKCO-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity tested in vitro at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN)C(N)=O)NC1=O
InChIKey: AAMCVRWFZKNHTH-AKSNCSMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1317.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: DTOXTAPVGGMSBI-OCVCKPGLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1373.67
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIKey: ZXFRFPSZAKNPQQ-YTWAJWBKSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Ability to displace binding of [3H]AMPA to recombinant human Ionotropic glutamate receptor AMPA 3
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 279.34, ALogP 0.61, HBA 5, HBD 3, PSA 103.79, QED 0.75
Compound (SMILES): CCC1(C)COc2ccc(C(=O)CCCC3CC3)cc21
InChIKey: JPIGIUVXKZACAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 1-lipoxygenase (LOX)in RBL cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 272.39, ALogP 4.51, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): Cc1onc(O)c1C[C@@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-RXMQYKEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): Clc1ccc2c(Nc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: KQQJOBYYDOVVTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfan binding assay
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 395.93, ALogP 5.89, HBA 4, HBD 1, PSA 37.39, QED 0.51
Compound (SMILES): O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ACQBHJXEAYTHCY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2310.9 nM (pChEMBL 5.639999866485596)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): c1ccc2c(NCCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: RUKMQESGYBPCTL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfan binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 457.66, ALogP 6.41, HBA 4, HBD 1, PSA 37.39, QED 0.36
Compound (SMILES): c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: BLTJGVWWJCNJJL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at Histamine H3 receptor using functional H3 receptor assay on guinea pig ileum
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 471.69, ALogP 6.8, HBA 4, HBD 1, PSA 37.39, QED 0.31
Compound (SMILES): c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: IDIWNMVUKUTAIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfan binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.6, ALogP 5.92, HBA 4, HBD 1, PSA 37.39, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: OFCLARYYBGKCHN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.38, ALogP 3.52, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): c1ccc2c(NCCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: CZZFMTVEVADYHA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfan binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 403.57, ALogP 5.53, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: IBPWGZKZWJYGLA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfan binding assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 443.64, ALogP 6.02, HBA 4, HBD 1, PSA 37.39, QED 0.41
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Clc1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: KFFMRYQMDWYABB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at Histamine H3 receptor using functional H3 receptor assay on guinea pig ileum
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 423.99, ALogP 5.8, HBA 4, HBD 1, PSA 37.39, QED 0.44
Compound (SMILES): O=C(CSSCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5
InChIKey: KDZXAOMQHWOCNV-NIRISHMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was tested for binding activity against Opioid receptor kappa 1 in bovine striatal membranes using 1 nM [3H]U-69593 as the radioligand.
Measurement: IC50 = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 855.09, ALogP 4.47, HBA 12, HBD 4, PSA 157.74, QED 0.19
Compound (SMILES): c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: JQUOULNSBQUNHY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfan binding assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 389.54, ALogP 5.14, HBA 4, HBD 1, PSA 37.39, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: XTJXDIBDHVAUKE-RTQUJWAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1335.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UIMVBCHLURBLDP-ARLUFQQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1391.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UIMVBCHLURBLDP-NNCQYVRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1391.69
Compound (SMILES): Cc1onc(O)c1C[C@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 2 expressed in Sf9 cells
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: XTJXDIBDHVAUKE-ATGAETPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1335.58
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIKey: GPMXUUPHFNMNDH-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 409.42, ALogP 4.79, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): Nc1nc(O)c2[nH]c(SCc3ccc(Cl)cc3)nc2n1
InChIKey: MVZVAYOBERRXEC-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 307.77, ALogP 2.59, HBA 6, HBD 3, PSA 100.71, QED 0.64
Compound (SMILES): Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(NC2CCN(Cc3ccccc3)CC2)n1
InChIKey: AYHUGSDYEPBTFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor was determined
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.45, ALogP 6.32, HBA 5, HBD 1, PSA 41.05, QED 0.44
Compound (SMILES): CS(=O)(=O)CCN(CCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(=O)C(F)(F)F
InChIKey: XUAWYHMIPSETPV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 616.66, ALogP 5.55, HBA 8, HBD 1, PSA 110.72, QED 0.18
Compound (SMILES): c1ccc2c(Nc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: ONLSHDMBVNRMPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfan binding assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 361.49, ALogP 5.23, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): CCCCc1nc2ccc(C(C)(C)OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XZCUIMYYMKTCBA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: Kd = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 508.63, ALogP 5.52, HBA 7, HBD 1, PSA 98.58, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: ATQGWVKUEJVILJ-NNCQYVRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 1391.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: ATQGWVKUEJVILJ-ARLUFQQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 1391.69
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN)C(N)=O)NC1=O
InChIKey: AAMCVRWFZKNHTH-GILCVNLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin binding to delta opioid receptor of guinea pig brain plasma membrane homogenates
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1317.57
Compound (SMILES): CCC(c1ccc(O)c(O)c1)C(CC)c1ccc(O)c(O)c1
InChIKey: SQJDIVYCVVFMOZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 302.37, ALogP 4.2, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): Nc1cccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)c1
InChIKey: ZHNRRDSELDXVDH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 375.47, ALogP 2.75, HBA 5, HBD 2, PSA 71.49, QED 0.67
Compound (SMILES): C[C@@H](CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-JBGRJTRNSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of Leukotriene D4 induced contraction of guinea-pig trachea was determined
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2Cl)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: SYKGXHAZDBBSHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.35, ALogP 5.51, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: FEBHFORUGPWOLH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 2716 nM (pChEMBL 5.570000171661377)
Descriptors: MW 412.46, ALogP 5.22, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): C[C@H](CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-ZCEPHGTNSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of Leukotriene D4 induced contraction of guinea-pig trachea was determined
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: CEIJFEGBUDEYSX-FZDBZEDMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor was determined
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 383.5, ALogP 1.41, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc(O)c2C[C@H]1C
InChIKey: RGZPLWVASVRKAR-CZUORRHYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity of compound for Dopamine receptor D1 using [3H]-SCH- 23390
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-CQSZACIVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIKey: ITYXRJDDBZMFAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor was determined
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 287.82, ALogP 1.65, HBA 6, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): C[C@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-QTNHERPISA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of Leukotriene D4 induced contraction of guinea-pig trachea was determined
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): CN1CCN(c2nc3ccccc3c(Cl)c2Sc2ccccc2)CC1
InChIKey: IKVYRMAXMYKCCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor was determined
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.92, ALogP 4.79, HBA 4, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: FFGPTBGBLSHEPO-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 236.27, ALogP 3.39, HBA 1, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2Cl)cncn1C(CN1CCCC1)c1ccccc1
InChIKey: QYHVPBIPLXLQGO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 414.34, ALogP 4.9, HBA 4, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): CN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-LHAVAQOQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung membrane
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: HXRSYJPZHHJNPY-GCXHJFECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of electrically evoked contractions of the guinea pig ileum (GPI)
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 642.76, ALogP 1.03, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): CNc1nc(Cl)c(Sc2ccccc2)c(N2CCN(C)CC2)n1
InChIKey: FXWLTAOMDAMINN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor was determined
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 349.89, ALogP 3.07, HBA 6, HBD 1, PSA 44.29, QED 0.86
Compound (SMILES): Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(N2CCN(C)CC2)n1
InChIKey: JXJXUPSKYPWNKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor was determined
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.32, ALogP 3.99, HBA 5, HBD 0, PSA 32.26, QED 0.76
Compound (SMILES): C[C@@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-PMTXVBLXSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of Leukotriene D4 induced contraction of guinea-pig trachea was determined
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1C=CC=CC=N1)c1ccccc1
InChIKey: YITOFYWWKAQJCU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.45, ALogP 5.49, HBA 4, HBD 0, PSA 37.6, QED 0.53
Compound (SMILES): Cc1cc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)ccc1F
InChIKey: UNBJJYRROPIINM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.47, ALogP 3.62, HBA 4, HBD 1, PSA 45.47, QED 0.72
Compound (SMILES): CCC1CN2CCC1CC2C(O)c1ccnc2ccccc12
InChIKey: WFJNHVWTKZUUTR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.41, ALogP 3.39, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-ONTIZHBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 by the displacement of [125I]Enkephalin; Not determined
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): O=c1c(-c2ccc(F)cc2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: VUMJGYVMLYLAEA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 3.31, HBA 4, HBD 1, PSA 45.47, QED 0.74
Compound (SMILES): Cc1ccc(C(C)Nc2cccn(C(CN3CCCC3)c3ccccc3)c2=O)cc1
InChIKey: DLOLFQZEKAMAKM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 5.02, HBA 4, HBD 1, PSA 37.27, QED 0.6
Compound (SMILES): O=c1c(-c2ccccc2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: NZNYFHPTQFALGO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.17, HBA 4, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor, from human clones.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2s1
InChIKey: YEDUAINPPJYDJZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): O=c1c(Nc2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: YDERVMVDVJLMFH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.47, ALogP 5.3, HBA 4, HBD 1, PSA 37.27, QED 0.58
Compound (SMILES): CCCC(CCC)C(=O)O
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(=O)c1ccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)cc1
InChIKey: QDFVHDOCWOREKM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 402.49, ALogP 3.37, HBA 5, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): O=c1c(-c2ccccc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: CMEOQHOBYZAUEU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 4.2, HBA 3, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): O=c1c(-c2cccc(CO)c2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: CZIDHILBPYABIX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.48, ALogP 2.66, HBA 5, HBD 2, PSA 65.7, QED 0.68
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1CCOCC1)c1ccccc1
InChIKey: NTNGSUZTJSVAHC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.45, ALogP 4.46, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): O=C(O)COc1cccc(C(CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)c1
InChIKey: PNPULJCRZWFKKS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.49, ALogP 4.68, HBA 5, HBD 1, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C(CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: KKELZZUYLVXWKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 5.23, HBA 4, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2-mediated estradiol-17-beta-glucuronide transport in Sf9 cells inverted membrane vesicles
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: YURULKGWGZYSBI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.45, ALogP 4.07, HBA 5, HBD 1, PSA 54.7, QED 0.62
Compound (SMILES): O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: VQLWORQLQXNPGX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.45, ALogP 4.07, HBA 5, HBD 1, PSA 54.7, QED 0.62
Compound (SMILES): CC(=O)c1ccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)s1
InChIKey: VGTHBNMEDCRZEL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.52, ALogP 3.44, HBA 6, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(C)=O)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: ZVVCSBSDFGYRCB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro antagonist activity against leukotriene B4 (LTB4) receptor in [3H]-LTB4 human neutrophil receptor binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 484.59, ALogP 5.43, HBA 6, HBD 1, PSA 91.29, QED 0.3
Compound (SMILES): COc1ccc(OC)c(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)c1
InChIKey: RMQCFEGMJILWGY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.51, ALogP 3.19, HBA 6, HBD 1, PSA 63.93, QED 0.64
Compound (SMILES): O=C1COc2ccc(C(CN3CCCC3)n3cccc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2N1
InChIKey: UNJYQCNNMVPFQL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.49, ALogP 4.55, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(C(CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: XPGJLLTWODTDLV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]Enkephalin binding to human mu opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.58, ALogP 6.07, HBA 4, HBD 0, PSA 28.48, QED 0.39