lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)Cc1ccoc1
InChIKey: FCGZRGKHRSLYNZ-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.6, ALogP 7.38, HBA 2, HBD 0, PSA 33.45, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: OPAKKEAZIKVTMS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar cells from that of rat ileum contained the M2 receptor subtypes
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 357.45, ALogP 3.29, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): COc1cccc2c(Nc3cccc(Br)c3)ncnc12
InChIKey: WCJIZSYSAHKAQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor from A431 cells
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 330.19, ALogP 4.14, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: DLEWBCCCSUQVHV-RFGFGPHLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against alpha thrombin
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 677.65
Compound (SMILES): CC1=C(CC/C(C)=C/c2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BTFYSNDGWSYEGA-CCEZHUSRSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.45, ALogP 6.09, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C/C=N/OCC(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: BIQVHTUFNCTQQV-XPMHIUKKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity against beta-2-adrenergic receptor in bovine lung
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 174.24, ALogP 0.37, HBA 4, HBD 2, PSA 53.85, QED 0.45
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)Cc1ccsc1
InChIKey: SRJYIYYIALICKM-ZKWNWVNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.7, ALogP 7.94, HBA 2, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIKey: ZRHRPGSSSVYBRG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.23, ALogP 4.03, HBA 5, HBD 0, PSA 51.81, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccsc1
InChIKey: STMAJTBRXLMOCE-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.67, ALogP 7.55, HBA 2, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): CN1CCC2(c3cccc(O)c3)C/C(=N/Nc3ccccc3)CC1C2
InChIKey: ZRDSJPSGCZDAAC-PTGBLXJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 111.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 335.45, ALogP 3.99, HBA 4, HBD 2, PSA 47.86, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@H](CC#Cc2ccc(F)cc2F)NCP(=O)(O)O)CCc2ccccc21
InChIKey: BNWWCJCEOOIWCA-PMACEKPBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 535.44, ALogP 1.35, HBA 5, HBD 5, PSA 156.27, QED 0.25
Compound (SMILES): OCC(O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: YSBALMSOJQNWOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 414.26, ALogP 2.84, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O)C(=O)O
InChIKey: FXBDPMBWPSLDQZ-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 498.61, ALogP -0.37, HBA 8, HBD 4, PSA 162.73, QED 0.3
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: XECZBZWECQIBDA-LELZANKISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 428.95, ALogP 3.64, HBA 5, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): CN(C)CCCn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: KSESIAIRSPHRBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 424.35, ALogP 5.04, HBA 5, HBD 1, PSA 45.98, QED 0.47
Compound (SMILES): CC(C)Cc1ccc(C(C)Oc2ccc(C(=O)N3CC(CCCC(=O)O)c4ccccc43)cc2)cc1
InChIKey: MGTQWDJEFUTOBO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested in vitro for its inhibitory activity against human 5Alpha-R2 expressed as potency.
Measurement: Potency = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 485.62, ALogP 7.02, HBA 3, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-JWQCQUIFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity towards Alpha-1B adrenergic receptor in rat liver using [3H]prazosin as radioligand
Measurement: Ki = 774.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIKey: IGDHQJMAOBJFFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 396.29, ALogP 4.68, HBA 4, HBD 2, PSA 56.84, QED 0.53
Compound (SMILES): OCCN(CCO)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIKey: OSXILVFPMQVTSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 456.34, ALogP 3.4, HBA 6, HBD 4, PSA 97.3, QED 0.32
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccncc2)o1
InChIKey: UMPGWHXDJJYISZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CN1CCC2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C1C2
InChIKey: WSDLQABQPVKWMX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 4.13, HBA 2, HBD 2, PSA 39.26, QED 0.71
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNCC3c3ccccn3)cc12
InChIKey: FOTDOIGKSDTJRO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 483.61, ALogP 5.44, HBA 6, HBD 1, PSA 67.6, QED 0.3
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3c(ccc4ccccc43)c12
InChIKey: LAODXGIVJPBGKB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 368.48, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccnc2ccccc12)c1ccccc1O
InChIKey: ULFBABPETWHPDV-YBFXNURJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): O=C(O)[C@H](CC#Cc1ccccc1F)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: LEUUZEFIWDNUGB-SFTDATJTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.4, ALogP 1.81, HBA 4, HBD 5, PSA 135.96, QED 0.28
Compound (SMILES): CCCCC(C)(C)[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: NWYKVXPSSKITNL-OUUBHVDSSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Functional activity in RAT-1cells, transiently-transfected with human FP-receptor (% of control ligand, fluprostenol<20%)
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.57, ALogP 4.13, HBA 4, HBD 4, PSA 97.99, QED 0.34
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: WMHAOJIJVNDMKA-BRIYLRKRSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.52, ALogP 3.49, HBA 4, HBD 4, PSA 97.99, QED 0.36
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(c3ccccc3)c3ccccc3)O[C@@H]1C2
InChIKey: SAHIWIHDGKJMDR-DWTJSFPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against alpha thrombin
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 753.75
Compound (SMILES): O=C(O)Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: CBFIWURGLMUIDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 397.23, ALogP 4.18, HBA 5, HBD 2, PSA 80.04, QED 0.54
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccc4ccccc4c3c12
InChIKey: HPUSLEQBUFQORT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.5
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNC(CCO)C3)cc12
InChIKey: AMGPQKPUEYAJPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 450.58, ALogP 4.06, HBA 6, HBD 2, PSA 74.94, QED 0.43
Compound (SMILES): COc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: MLCUFIVGGFREKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.41, ALogP 3.32, HBA 5, HBD 2, PSA 89.96, QED 0.56
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(=O)O)C(=O)O
InChIKey: OCMHCUXUMCNAQJ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 324.34, ALogP 0.72, HBA 7, HBD 4, PSA 137.04, QED 0.43
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: YMRWVEHSLXJOCD-SCOYTADVSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Functional activity in RAT-1cells, transiently-transfected with human FP-receptor (% of control ligand, fluprostenol=150%)
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.54, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.3
Compound (SMILES): O=C(O)CCCn1cc(C(=O)c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2ccccc21
InChIKey: MNNZOPPYPYHVLI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested in vitro for its inhibitory activity against human 5Alpha-R2 expressed as potency.
Measurement: Potency = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 503.55, ALogP 6.41, HBA 5, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccc(F)cc2)[C@H](O)C[C@@H]1O
InChIKey: BTTDPLCDPXPOEM-AHJNKEMKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-U-46,619 from human TP-receptor expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.53, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: XXQQFGMMETXGOJ-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 622.67, ALogP 6.01, HBA 7, HBD 3, PSA 117.35, QED 0.15
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2cccnc21
InChIKey: SVFKQHLOBRUZGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 254.29, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCOCC3)cc12
InChIKey: LMLOVKBFKXDYEE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 407.51, ALogP 4.73, HBA 5, HBD 0, PSA 51.91, QED 0.48
Compound (SMILES): CCN(CC)CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: PALDCHIOOFOOFB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.53, ALogP 5.74, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCCCCN3CCC(O)CC3)c12
InChIKey: AMINWDBXDFTOJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): COc1ccc(/C=C2\NC(=O)NC2=O)cc1
InChIKey: XLTKBDZXXGQCSC-TWGQIWQCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.21, ALogP 0.88, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(=O)O)C(=O)NC1CCCCC1
InChIKey: MZLLRNJSSPQALL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 405.5, ALogP 2.08, HBA 7, HBD 4, PSA 128.84, QED 0.39
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(=O)O)C(=O)OCc1ccccc1
InChIKey: VGNWEUWZTLRFNQ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 414.46, ALogP 2.37, HBA 8, HBD 3, PSA 126.04, QED 0.33
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: JMXRYZISHCQKQY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 468.43, ALogP 2.96, HBA 7, HBD 4, PSA 137.04, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.c1cc(CN2CCCCC2)ccc1COc1ccc(CN2CCCCC2)cc1
InChIKey: CBKISQCFJKYIIM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.56, ALogP 5.24, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.c1cn(-c2ccc(OCc3ccc(CN4CCCCC4)cc3)cc2)cn1
InChIKey: NBXLVKXFMQFVSZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.46, ALogP 4.44, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JWMHYNYBFJTPHE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was tested for the ability to displace 50% of totally specifically bound [125I]- Ang II from Angiotensin II receptor, type 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.69, ALogP 5.72, HBA 5, HBD 1, PSA 95.91, QED 0.37
Compound (SMILES): CCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: OIPITIRPAHRTNW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was tested for the ability to displace 50% of totally specifically bound [125I]- Ang II from Angiotensin II receptor, type 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.66, ALogP 5.33, HBA 5, HBD 1, PSA 95.91, QED 0.43
Compound (SMILES): NCCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
InChIKey: MQYFTEBJWOVBLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 257.3, ALogP 1.23, HBA 5, HBD 3, PSA 106.75, QED 0.65
Compound (SMILES): Oc1ccc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)cc1O
InChIKey: GKVMHOHBRUCKOQ-HNQUOIGGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Integrase in strand transfer (integration)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.19, ALogP 4.83, HBA 4, HBD 3, PSA 73.58, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1nnc(S)s1
InChIKey: ZRGXZRGPZWOKOK-VIFPVBQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.43, ALogP 1.21, HBA 8, HBD 4, PSA 139.15, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncco1
InChIKey: WWYUNXGFLPTVRR-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from human expressed in COS-7 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 333.52, ALogP 6.89, HBA 3, HBD 0, PSA 43.1, QED 0.19
Compound (SMILES): Brc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: SUTRLYZWRGPLSJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 300.16, ALogP 4.14, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: XMSAWCPABLSFFM-ATKGNVCISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against gamma thrombin
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 707.72
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)NC)cc1
InChIKey: LMNLCZMPOVGXTB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity was determined from the inhibition of contraction of guinea pig ileum which has Muscarinic acetylcholine receptor M2 subtype.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.5, ALogP 3.6, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)Nc2nnc(S)s2)cc1OC
InChIKey: FRFIXEYGXTUTBO-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 473.58, ALogP 2.89, HBA 8, HBD 4, PSA 114.47, QED 0.28
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cc(O)cc(O)c3)nc2c1O
InChIKey: WZCUUBHCFIUECD-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Integrase in strand transfer (integration)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.59
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cc(Br)c(O)c(Br)c3)nc2c1O
InChIKey: KMJJJIOBTAPKHD-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.1, ALogP 5.04, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): CN(CC(=O)O)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIKey: DBSQOKFNDAENBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 440.3, ALogP 4.13, HBA 5, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): COC(=O)CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIKey: OHXRQVMKFRLRKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 454.33, ALogP 4.22, HBA 6, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: HLQVKHILGYCUSU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate synthase of Lactobacillus casei
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 444.45, ALogP 0.65, HBA 9, HBD 7, PSA 199.79, QED 0.29
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: ORKZENVLWQBZGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 323.44, ALogP 4.45, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2o1
InChIKey: APIPEDDJLOMNRC-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 383.58, ALogP 8.05, HBA 3, HBD 0, PSA 43.1, QED 0.17
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1
InChIKey: FNDDDNOJWPQCBZ-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cells using kynuramine as substrate measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.42, ALogP 1.84, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): O=c1cc(C2CCCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: KGKQZJYUVGMBOX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.56, ALogP 5.88, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): O=c1cc(C2CCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: CUWDNZRRHPYUSF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 383.53, ALogP 5.49, HBA 4, HBD 0, PSA 42.68, QED 0.54
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCCN3CCOCC3)cc12
InChIKey: CWRBRGDSLCSBPC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.56, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.53
Compound (SMILES): O=C(OCc1ccccc1)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccccc1C(F)(F)F)C(=O)OCc1ccccc1
InChIKey: LEOPXRJBSSRVGZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 648.68, ALogP 6.28, HBA 9, HBD 2, PSA 115.04, QED 0.1
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: KIFXOXSGYMUANJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Activity against rat brain Farnesyltransferase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.95, ALogP 4.9, HBA 3, HBD 0, PSA 46.09, QED 0.58
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3)nc2c1O
InChIKey: DXDQPFWGDWVGIG-LZCJLJQNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.31, ALogP 3.51, HBA 4, HBD 3, PSA 90.65, QED 0.69
Compound (SMILES): CC(C)Cc1cc(=O)c2cc(OCCCCCN3CCC(O)CC3)ccc2o1
InChIKey: SIQDVGDODFEIPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.52, ALogP 4, HBA 5, HBD 1, PSA 62.91, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1
InChIKey: ICNAZHXCHRZCEK-RUDMXATFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.36, ALogP 3.77, HBA 4, HBD 3, PSA 99.52, QED 0.67
Compound (SMILES): Cc1c(C2CCCCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc2c1=O
InChIKey: MJJLENAWKXKSDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.61, ALogP 5.55, HBA 5, HBD 1, PSA 62.91, QED 0.52
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: IWBONKMODGBEOX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 194.19, ALogP -0.18, HBA 4, HBD 2, PSA 83.54, QED 0.7
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(CCCN)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: DWRYDXIVRLJQFS-KWGBNJDESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1054.27
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: YXOXHAUUTIOBDA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Compound was evaluated for its concentration required to inhibit the rat liver F16BPase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.26, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1
InChIKey: DWCMUMVTENZHNQ-FPYGCLRLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 306.32, ALogP 3.39, HBA 4, HBD 3, PSA 96.44, QED 0.64
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCN3CCC(O)CC3)ccc12
InChIKey: VLRNLXJDYGVNIK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 449.59, ALogP 5.64, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccsc1
InChIKey: PVSHBXRDJJCMAB-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.64, ALogP 7.51, HBA 2, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccsc1
InChIKey: YOPBWSZRYHDZAA-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.63, ALogP 7.94, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): O=C(O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: PFOHNQZTJDQTGP-NSHDSACASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 301.21, ALogP 0.75, HBA 3, HBD 4, PSA 106.86, QED 0.47
Compound (SMILES): O=C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: RUFIIIBMKLELDY-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.43, ALogP 2.34, HBA 4, HBD 5, PSA 135.96, QED 0.27
Compound (SMILES): O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: CZZZCPCMXBFLPX-GOTSBHOMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.45, ALogP 2.63, HBA 4, HBD 5, PSA 135.96, QED 0.23
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ncc[nH]2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: ZZPIZTRTJLPEKP-FKSJIRLYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1146.37
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: QRJBXCBBMUHKDQ-DQEYMECFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 524.49, ALogP 3.14, HBA 4, HBD 5, PSA 135.96, QED 0.2
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCN3CCC(O)CC3)cc12
InChIKey: OFMBGQSIBSOXBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.51, ALogP 4.47, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: MOJZMWJRUKIQGL-XILRTYJMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 866.78, ALogP 4.44, HBA 18, HBD 15, PSA 331.14, QED 0.11
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(COc3ccc(F)c(F)c3)n2)cc1
InChIKey: WVEGRPXRCYBMGU-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 606.65, ALogP 5.26, HBA 8, HBD 3, PSA 126.58, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(COc3ccc(F)cc3)n2)cc1
InChIKey: NETATFMPBITUKO-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 588.66, ALogP 5.12, HBA 8, HBD 3, PSA 126.58, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: ULLVAYMMOWPMRM-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 590.65, ALogP 5.27, HBA 7, HBD 3, PSA 117.35, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCN3CCC(O)CC3)cc12
InChIKey: GUFWLMZMZSIYHJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.48, ALogP 4.08, HBA 5, HBD 1, PSA 62.91, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCN3CCC(O)CC3)cc12
InChIKey: MBZZPQUBYDXAHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 379.46, ALogP 3.69, HBA 5, HBD 1, PSA 62.91, QED 0.66
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: BGHGOKPNEQCGCY-RSTNRAGRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1110.34
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCCCN2CCCC2)cc1
InChIKey: ITOJPDNONZGUKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vivo binding affinity was determined by measuring the displacement curves of [125I]iodoproxyfan in human Histamine H3 receptor antagonist with relatively high in rat
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 278.35, ALogP 3.24, HBA 4, HBD 0, PSA 55.61, QED 0.42
Compound (SMILES): COC(=O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: YLBBHIUTKIEAIT-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Integrase in 3'-end- processing
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.33, ALogP 3.31, HBA 6, HBD 3, PSA 99.88, QED 0.5
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3O)nc2c1O
InChIKey: CPDSFOPJYPRZMV-ORCRQEGFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.59
Compound (SMILES): CN(C)CCCCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: BPNSQEIRCIDVME-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 421.58, ALogP 6.52, HBA 4, HBD 0, PSA 42.68, QED 0.29
Compound (SMILES): CN(C)CCCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: FWYUTSUWWZVOGD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.55, ALogP 6.13, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CN(C)CCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: KBVFWKXRUWFQFO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 393.53, ALogP 5.74, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCC(O)C3)cc12
InChIKey: HMQKIWOBTLZLLA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): O=c1cc(-c2cccs2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: ASAIZTYPKBAHRO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 411.57, ALogP 5.95, HBA 5, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: KHUROPCMDYNJNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.98, ALogP 6.54, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): COc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1O
InChIKey: FSLDLBJGAMZARH-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 337.33, ALogP 3.52, HBA 5, HBD 3, PSA 99.88, QED 0.67
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nc(N)ns3)cc12
InChIKey: BEDGPDAVDXHRMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.42, ALogP 2.3, HBA 5, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)nc2c1O
InChIKey: KWRMAQBKSXXWNB-LZCJLJQNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.3, ALogP 3.72, HBA 5, HBD 2, PSA 113.56, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCC3CCNC(CCO)C3)cc12
InChIKey: ILHCFXHHSGJCMQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 449.59, ALogP 5.54, HBA 5, HBD 2, PSA 71.7, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1nnc(S)s1
InChIKey: NVYQUIXKTUPQLY-VIFPVBQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 353.43, ALogP 1.01, HBA 7, HBD 5, PSA 116.24, QED 0.41
Compound (SMILES): Cc1c(Oc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: GYZFHCDOACNPPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.29, ALogP 0.6, HBA 6, HBD 2, PSA 93.55, QED 0.76
Compound (SMILES): Cc1c(Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: JDHHYTNCZKDKMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 290.32, ALogP 0.4, HBA 5, HBD 2, PSA 84.32, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC(C)(C)[C@@H](C(=O)O)NC2=O)cc1
InChIKey: GZVHKYLTFQBPMK-NEWJYFPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [3H]- [D-Pen2, D-Pen5]-enkephalin (DPDPE) binding to Opioid receptor delta 1 in guinea pig brain homogenates
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 616.81, ALogP 2.51, HBA 8, HBD 6, PSA 170.85, QED 0.26
Compound (SMILES): CC(C)[C@@H]1OC(=O)[C@@H](C)[C@@H](C)OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: PBDWEPPZSHZNKO-HOXSDCPRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.49, ALogP 1.96, HBA 6, HBD 1, PSA 93.14, QED 0.77
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)CC1C2
InChIKey: CHWUTFJMLXHAEH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 245.32, ALogP 2.09, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cccnc3)nc2c1O
InChIKey: NAXMYICVWWCHAK-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 292.29, ALogP 3.2, HBA 4, HBD 2, PSA 83.31, QED 0.77
Compound (SMILES): CC1CCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)CC1
InChIKey: INEIYXTWSFMWAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.57, ALogP 6.13, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccsc3)nc2c1O
InChIKey: YYMVOSVRYNIAHZ-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.33, ALogP 3.87, HBA 4, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCC3)cc12
InChIKey: YCIQIBGSBXHPCA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 391.51, ALogP 5.5, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCCN3CCC(O)CC3)cc12
InChIKey: FHRQHMSKFPTJSL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 435.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.91, QED 0.44