lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(F)c(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F
InChIKey: QLILSXLCYHMHMR-ZBEGNZNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.3, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): Fc1cc(F)c(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1F
InChIKey: QLILSXLCYHMHMR-BDJLRTHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.3, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): Cc1cc(Cl)cc(-c2ccccn2)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: DNTVXLSMTRVFMZ-MBSDFSHPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 378.9, ALogP 5.44, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Clc1cc(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(-c2ccccn2)c1
InChIKey: QQMFCCASOIUAMW-KKSFZXQISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 399.32, ALogP 5.79, HBA 3, HBD 1, PSA 34.15, QED 0.59
Compound (SMILES): Cc1csc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIKey: DNLMLVDQSKYKAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by cAMP read-out assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 276.41, ALogP 3.61, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: DZTAJGBADYJNRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by cAMP read-out assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 327.42, ALogP 4.02, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCN2CCOCC2)c2ccccc12
InChIKey: JPEDAXPHURVMGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.55, ALogP 3.07, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): COC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZREKTMNXUFQZAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.45, ALogP 4.33, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCOC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: CLJSEPHWOLCFPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 4.72, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COCCOC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: SXVNZFOIDCRHRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.51, ALogP 4.34, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: XFUZEHDTQWLVQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.44, ALogP 3.69, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: PUOVTWNUSGOYMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 281.4, ALogP 3.79, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1Cc2ccccc2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: GSTJEWFIXZLJGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.4, ALogP 3.75, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC1(C)CN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZLQWPOMATSXNAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.45, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1cccc2c1CCN2C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: OURFGJMYPYSEAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(N1CCc2cc(F)ccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: UPGRPJQVXCCOIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.39, ALogP 3.93, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCc2ccc(C(F)(F)F)cc21)C12CC3CC(CC(C3)C1)C2
InChIKey: UZCKQJYJNVYGCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.4, ALogP 4.81, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cc1cccc2c1N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIKey: POGKSHDEBWTDPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 295.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1Cc2ccccc2C1
InChIKey: VFPXTPUNANYVKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 296.41, ALogP 3.68, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC1C3)C2
InChIKey: IHHKHUAUHBZSOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 267.37, ALogP 3.4, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(C1C2CC3CC(C2)CC1C3)N1CCc2ccccc21
InChIKey: RTHRVYFSGYJUOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 281.4, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: ZYYJHMAXCTYOMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 2.91, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2c1
InChIKey: XWQWZCKWTYJFFM-ZUTISQEBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.62, ALogP 3.11, HBA 5, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: YUZQDEBWPUFQAF-XZSSXHOESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 563.7, ALogP 3.9, HBA 6, HBD 3, PSA 122.83, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2c1
InChIKey: FSOVGOMXHCXPCB-PABBUDNQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 583.73, ALogP 4.56, HBA 5, HBD 3, PSA 113.6, QED 0.26
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2ccc3ccccc3c2)cc1O
InChIKey: NTFMWXJMENAQDA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant EGLN-1 using DLDLEALAPYIPADDDFQL as substrate after 20 mins by mass spectrophotometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 322.32, ALogP 2.42, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: QZRXYSFKUSQNIL-CQSZACIVSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-carnitine measured for 60 sec in presence of 2OG and Fe2+ by 1H NMR assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 370.79, ALogP 3.02, HBA 4, HBD 3, PSA 99.52, QED 0.6
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: QZRXYSFKUSQNIL-AWEZNQCLSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-carnitine measured for 60 sec in presence of 2OG and Fe2+ by 1H NMR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.79, ALogP 3.02, HBA 4, HBD 3, PSA 99.52, QED 0.6
Compound (SMILES): Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: YOZBGTLTNGAVFU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: HIF-PH Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide were obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay were fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay was [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (also known as EGLN1 or PHD2), was expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity was determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contained 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL alpha -ketoglutaric acid alpha -[1-14C]-sodium.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 352.35, ALogP 2.86, HBA 5, HBD 3, PSA 108.75, QED 0.65
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: VCLPNFMJSSBBKX-WFYKWJGLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 291.35, ALogP 2.46, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)[C@H](Cc2ccccn2)C1
InChIKey: XNBNPTNODRUPCB-YVGNARHYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.23, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)[C@@H](Cc2ccccn2)C1
InChIKey: XNBNPTNODRUPCB-IPJDOKCGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.23, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2
InChIKey: DTQWCHXPSGNTKM-BWAGFHJFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.51, ALogP 4.8, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1
InChIKey: DIKKTLPJDURHSW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human PBMC assessed as inhibition of BzATP-induced IL1beta release incubated 30 mins prior to BzATP-challenge measured after 1.5 hrs by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.64, ALogP 3.93, HBA 4, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1
InChIKey: XREFXUCWSYMIOG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat brain after 60 mins by scintillation counting analysis
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 488.66, ALogP 4.33, HBA 6, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: VZEDXJXJWSWRFK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.61, ALogP 1.79, HBA 4, HBD 3, PSA 76.71, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: WEMURJPABSANLY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.38, ALogP 2.65, HBA 4, HBD 3, PSA 76.71, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KOKMRCHGGOOAKB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.39, ALogP 3.53, HBA 3, HBD 3, PSA 73.47, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: OVWZOKIZJAFDHH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.39, ALogP 3.53, HBA 3, HBD 3, PSA 73.47, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCOC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: VJRFWUNVUAFEDP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.36, ALogP 2.52, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: WGDQLOTYIWHCHS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.37, ALogP 3.14, HBA 3, HBD 3, PSA 73.47, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccncc1
InChIKey: VJMQKZDATXNVBK-OVCLIPMQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 283.25, ALogP 0.62, HBA 6, HBD 1, PSA 107.32, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: ZPKQAKFFLWOJGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.77, ALogP 6.79, HBA 4, HBD 1, PSA 68.29, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl
InChIKey: PVGMGRKQQQTCKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 547.77, ALogP 7.81, HBA 4, HBD 1, PSA 68.29, QED 0.28
Compound (SMILES): CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cnc2ccccc2c1
InChIKey: QHTHSQXFWCRPEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.36, ALogP 6.34, HBA 5, HBD 1, PSA 85.36, QED 0.32
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2ccc3ncccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: BZNKJBLTXSCEIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.22, ALogP 7.44, HBA 4, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): N#Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: HYZYVEZIXMCICK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.17, ALogP 6.16, HBA 5, HBD 1, PSA 92.08, QED 0.46
Compound (SMILES): Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: GVPOBQMDDUCYKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 478.18, ALogP 6.6, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): NC(=O)c1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: UOVZAVLNUTTZBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.18, ALogP 5.39, HBA 5, HBD 2, PSA 111.38, QED 0.47
Compound (SMILES): CC(=O)c1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: GIORSITYZQXFRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 506.19, ALogP 6.49, HBA 5, HBD 1, PSA 85.36, QED 0.39
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: GWGJULRGKVMITG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.72, ALogP 5.51, HBA 5, HBD 1, PSA 92.08, QED 0.55
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)C(C)C)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
InChIKey: KPKJQINJXGFAPS-NBGICTFWSA-M
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of Tryptase beta2 (unknown origin) using Z-GPR-AMC substrate incubated for 15 mins prior to substrate addition measured for 2 hrs
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1000.14
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1)c1cccc(F)c1
InChIKey: YLQJLHCKRNGVIP-QZTJIDSGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CCC[C@]3(CN=C(c4cccc(Cl)c4)O3)C2)n1
InChIKey: JUFSRROJKRHALC-LAUBAEHRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.88, ALogP 3.93, HBA 4, HBD 1, PSA 63.58, QED 0.87
Compound (SMILES): O=C(N[C@H]1CCC[C@]2(CN=C(c3cccc(Cl)c3)O2)C1)c1ccccn1
InChIKey: WULJJNIUCIHCRO-OXJNMPFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 369.85, ALogP 3.62, HBA 4, HBD 1, PSA 63.58, QED 0.9
Compound (SMILES): N#Cc1cccc(C(=O)N[C@@H]2CCC[C@@H](NC(=O)c3ccccn3)C2)c1
InChIKey: WSQGEPYGCDINHA-IAGOWNOFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.41, ALogP 2.42, HBA 4, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](NC(=O)c2ccccn2)C1)c1cccc(Cl)c1
InChIKey: WMKYZRPEGSISJA-HZPDHXFCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 357.84, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2c1O
InChIKey: GTIRCXWYMTWWRW-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.29, ALogP 5.84, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Cl)c1O
InChIKey: MIFXBNFNNPOWOG-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1O
InChIKey: OWGDIPHHKWBGJY-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MFIWLPVODKSMKX-XELDOGJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 479.66, ALogP 4.58, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CC[C@@]12CCN(CC3CC3)[C@@H](C(=O)c3ccc(O)cc31)[C@H]2C
InChIKey: SEJUQQOPVAUETF-LLSQANQASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NJGRAUIMWPFJGV-SSJILJQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GEEWMWWZQHKOGH-FILMBXGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 487.64, ALogP 4.22, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LPZQCVYGXQRQQM-SSJILJQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CPUKLCWBGATLOH-MQTPEHNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 439.6, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LMTDVTKJWAKCOK-XUCWIKEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MGKSTHKJDMBFHB-LXRFXQLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.62
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LDOSBCOWAWYGLV-HINYHCJUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 465.63, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FJBSXKVLSXQXJV-MOFCITQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AZATXJJWSCICCL-IDFSFLATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UFQCIXPQGNXIEB-RNOORVPFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CJVVNMVLRRLQPI-ALNMUMNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NJGRAUIMWPFJGV-HFNBOTBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GEEWMWWZQHKOGH-ALNMUMNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 487.64, ALogP 4.22, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LPZQCVYGXQRQQM-HFNBOTBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JENXBMNLMNZGDU-VXVAYLJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GBZWEJDRTZPHRK-GVOMISRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IPFGLNZEKYZGIT-GVOMISRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GQUAAJHEELJJGV-DGDULGEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: YYGPGGFPRRXHSI-GIZYTINFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 521.74, ALogP 5.73, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CCC[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: UOKRJODYISPCKA-DPJBPYIISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in Hartley guinea pig membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 453.62, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CPUKLCWBGATLOH-JOGQASFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 439.6, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LMTDVTKJWAKCOK-WTJDDUERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MGKSTHKJDMBFHB-SLVFJAEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.62
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LDOSBCOWAWYGLV-QWSBQKRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 465.63, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UFQCIXPQGNXIEB-QDVRVZIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CJVVNMVLRRLQPI-FILMBXGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IORJPTSIJDJGHA-WTOXNGCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JENXBMNLMNZGDU-PQBYYLDZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant DOR (unknown origin) expressed in rat C6 cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GBZWEJDRTZPHRK-XELDOGJXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant DOR (unknown origin) expressed in rat C6 cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IPFGLNZEKYZGIT-XELDOGJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JJRPHYKGPHREMD-JTTXIWGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UPZKEWGLPMGEIV-PPMCTTEPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AWASFRPNDANHSX-JTTXIWGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GQUAAJHEELJJGV-PPMCTTEPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: YYGPGGFPRRXHSI-VTRXWXBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 521.74, ALogP 5.73, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AGFBWCLIEGGCOZ-PPMCTTEPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GJCIZLCOLGPOTH-VTRXWXBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 515.69, ALogP 5, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CCCCC[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: NVZMDBQREWGWJI-XELDOGJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in Hartley guinea pig membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 481.68, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.51
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IORJPTSIJDJGHA-DPJBPYIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): O=c1[nH]cc(CCc2ccccc2)cc1O
InChIKey: XUXZMSAUXVFNPQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Enzyme Assay: The functional activity of compounds inhibiting the DAAO enzyme was determined by utilizing the co-product of the catalysis of D-Serine, H2O2 which can be quantitatively measured using the Amplex Red (Invitrogen) detection. Amplex Red reagent is a colorless substrate that reacts with hydrogen peroxide (H2O2) with a 1:1 stoichiometry in the presence of hydrogen peroxide to produce highly fluorescent resorufin (excitation/emission maxima=570/585 nm). The changes in fluorescence were monitored by a fluorescence plate reader, Envision (Perkin Elmer) and increases in DAAO activity were readily detected upon addition of D-Serine and suppression of this response observed with the application of test compounds.Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 215.25, ALogP 1.87, HBA 2, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2)cc1O
InChIKey: LQVOQKJUHJKVFE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 216.24, ALogP 1.26, HBA 3, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): CC(c1ccccc1)c1cc(O)c(=O)[nH]n1
InChIKey: XKZZYQUOKITTMO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 216.24, ALogP 1.63, HBA 3, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=c1[nH]nc(CCCc2ccccc2)cc1O
InChIKey: AYKHZIXAQMKCHB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 230.27, ALogP 1.65, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1cc(CCC2CCCCC2)[nH]nc1O
InChIKey: XOTMJYKZULIBIT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 222.29, ALogP 1.99, HBA 3, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=c1[nH]nc(CCc2ccc(Cl)cc2)cc1O
InChIKey: JZILLMBFJMBFQR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 250.69, ALogP 1.91, HBA 3, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=c1[nH]nc(/C=C/c2ccc(Cl)cc2)cc1O
InChIKey: QONXDCNKLRKZKF-ZZXKWVIFSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 248.67, ALogP 2.3, HBA 3, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): O=c1[nH]nc(C2CCCCC2)cc1O
InChIKey: VVTXBSWKKUAAHP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 194.23, ALogP 1.52, HBA 3, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): CC(C)(C)CCc1cc(O)c(=O)[nH]n1
InChIKey: KBRQBXFPFHNKIU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 196.25, ALogP 1.45, HBA 3, HBD 2, PSA 65.98, QED 0.75