lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2cc(NCc3ccccc3)c(O)cc2C(c2ccccc2)C1
InChIKey: CIGXEMMADCNHCG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.49, ALogP 4.62, HBA 3, HBD 2, PSA 35.5, QED 0.67
Compound (SMILES): CN1CCc2cc(NCc3cccc(Cl)c3)c(O)cc2C(c2ccccc2)C1
InChIKey: YHMQCSCPZGQBBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.93, ALogP 5.28, HBA 3, HBD 2, PSA 35.5, QED 0.59
Compound (SMILES): Cc1cccc(CNc2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)c1
InChIKey: BJSBCWNGMVPHTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.51, ALogP 4.93, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cc1ccccc1CNc1cc2c(cc1O)C(c1ccccc1)CN(C)CC2
InChIKey: GMNXWFJVOXRYKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.51, ALogP 4.93, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cc1ccc(CNc2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)cc1
InChIKey: RYHACVCHCMPULY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.51, ALogP 4.93, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)cc1
InChIKey: QUTOXCQDVCWRKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): Cc1cccc(-c2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)c1
InChIKey: IRKUMRQQBHRFLD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)c(O)cc2C(c2ccccc2)C1
InChIKey: MQNXSZOCUGNTGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.44, ALogP 4.38, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CN1CCc2cc(O)c(CO)cc2C(c2ccccc2)C1
InChIKey: JZGXUWOYCFNOGI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 283.37, ALogP 2.5, HBA 3, HBD 2, PSA 43.7, QED 0.89
Compound (SMILES): CN1CCc2cc(O)c(CN)cc2C(c2ccccc2)C1
InChIKey: MEJNSTSZPFFDHJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 2.47, HBA 3, HBD 2, PSA 49.49, QED 0.89
Compound (SMILES): CN1CCc2cc(N)ccc2C(c2ccccc2)C1
InChIKey: GZCUMTDIYBMHMP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 252.36, ALogP 2.89, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CN1CCc2ccc(N)cc2C(c2ccccc2)C1
InChIKey: JNDPGFKINLFTLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 252.36, ALogP 2.89, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: STODTOIHYHWPGO-FBGQUBCLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CN[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: GRIXTDHIYXACON-HFSDZXIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.46, ALogP 4.76, HBA 2, HBD 2, PSA 37.05, QED 0.69
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(O)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: QXBVQCJOISMXAH-FBGQUBCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 376.5, ALogP 4.67, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KAAPXWSYROPAEL-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 514.65, ALogP 3.2, HBA 9, HBD 2, PSA 122.47, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NDWOEUVAOGUXGP-MEMLXQNLSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase activity by an active compound as described herein is determined at the Km for ATP using a microfluidic capillary electrophoresis (MCE) assay in which phosphorylated and unphosphorylated substrate peptides were separated and analyzed using a LabChip EZ Reader.Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μl, of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 mM incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 513.66, ALogP 3.81, HBA 8, HBD 2, PSA 109.58, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: DCFNMFYAKVXCLN-MEMLXQNLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.7, ALogP 3.86, HBA 8, HBD 2, PSA 103.59, QED 0.42
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)c(F)c2)CC1
InChIKey: LFOWPAZJQIZNHI-MEMLXQNLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 556.71, ALogP 3.86, HBA 8, HBD 2, PSA 103.59, QED 0.43
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1
InChIKey: LBEJYFVJIPQSNX-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.68, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.49
Compound (SMILES): CCCCN(C)c1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WIVPSHFRGVZOQV-SOAUALDESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase activity by an active compound as described herein is determined at the Km for ATP using a microfluidic capillary electrophoresis (MCE) assay in which phosphorylated and unphosphorylated substrate peptides were separated and analyzed using a LabChip EZ Reader.Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μl, of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 mM incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 490.7, ALogP 4.56, HBA 7, HBD 1, PSA 60.66, QED 0.5
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(CO)c(C)c23)C1=O
InChIKey: VLMDCAYEZKYPJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 expressed in insect Sf21 cells preincubated for 15 mins followed by poly(Glu:Tyr) substrate addition for 30 mins in presence of [gamma-32P]ATP by TR-FRET assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 386.46, ALogP 2.86, HBA 8, HBD 2, PSA 95.42, QED 0.67
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIKey: KVQXSRPPMDSZLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.08, ALogP 6.8, HBA 6, HBD 3, PSA 82.18, QED 0.21
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: CXXFFIHMLWJXEX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 364.43, ALogP 3.96, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): CCCCCc1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: XOVVMEVNXYGYEG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of glucagon-induced glucagon receptor-mediated cAMP production in human hepatocytes after 15 mins by cAMP dynamic2 assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.45, ALogP 4.37, HBA 6, HBD 3, PSA 134.71, QED 0.27
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NCCc2c[nH]c3ccccc23)CC1.Cl.Cl
InChIKey: ZDSRRNGYNZJQML-ICUYOSJYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 361.53, ALogP 4.7, HBA 2, HBD 2, PSA 31.06, QED 0.67
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)NCCc1c3ccccc3[nH]c12.Cl
InChIKey: RUYCAYIZLOVUHR-FBGQUBCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 359.52, ALogP 4.54, HBA 2, HBD 2, PSA 31.06, QED 0.7
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@@](C)(c1cccc(O)c1)[C@@H]3O[C@@]2(C)c1cccc(O)c1
InChIKey: OBYGGEKTKXMQNA-QCOJBMJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@](C)(c1cccc(O)c1)[C@@H]3O[C@@]2(C)c1cccc(O)c1
InChIKey: OBYGGEKTKXMQNA-DXSZVSTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@](C)(c1cccc(O)c1)[C@@H]3O[C@]2(C)c1cccc(O)c1
InChIKey: OBYGGEKTKXMQNA-DYIJDPQUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-HVTWWXFQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H](CO[C@H]31)O[C@]2(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-VYJAJWGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-FSGKZVOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): CC1(c2cccc(O)c2)OC2COC3N2C1OC3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-WKWVNEEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZRNYREMETRWDBS-CYDGBPFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@]1(c2cccc(O)c2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZRNYREMETRWDBS-ZDEQEGDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): COc1cccc([C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)c2cccc(OC)c2)c1
InChIKey: BISYCXYJFMIOEX-KGWSWXIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.44, ALogP 3.21, HBA 6, HBD 0, PSA 49.39, QED 0.81
Compound (SMILES): COc1cccc([C@@]2(C)O[C@@H]3N4[C@H](CO[C@H]42)O[C@@]3(C)c2cccc(O)c2)c1
InChIKey: CNHQLXJWTWVSSF-FCMAGTKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 2.9, HBA 6, HBD 1, PSA 60.39, QED 0.9
Compound (SMILES): COc1cccc([C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)c2cccc(O)c2)c1
InChIKey: NSYIJCFXABHPQH-FCMAGTKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 2.9, HBA 6, HBD 1, PSA 60.39, QED 0.9
Compound (SMILES): N[C@@]12CC[C@H](C(=O)O)[C@@H]1C2
InChIKey: YFGNHEYEOLSERH-KZLJYQGOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 141.17, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C3CCCCC3)nn2)cc1
InChIKey: OJVPQOFLERGSTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 306.39, ALogP 1.96, HBA 5, HBD 1, PSA 90.87, QED 0.94
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: AAZAAXDFAJKPGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.48, ALogP 3.31, HBA 5, HBD 1, PSA 90.87, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCBr)nn2)cc1
InChIKey: CJURVRHFOLMLHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 331.19, ALogP 0.85, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCCCl)nn2)cc1
InChIKey: GDEIKYLBOPJGOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 300.77, ALogP 1.09, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCCCCl)nn2)cc1
InChIKey: WKWAXSCEEVXYNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 314.8, ALogP 1.48, HBA 5, HBD 1, PSA 90.87, QED 0.65
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: RAPLEDNXUVIADV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 282.28, ALogP -0.3, HBA 7, HBD 1, PSA 117.17, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: WVZZXHWZHTXPEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 353.4, ALogP 0.94, HBA 7, HBD 2, PSA 129.2, QED 0.84
Compound (SMILES): NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: QFNFVOBKVKVNFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 253.29, ALogP -0.63, HBA 6, HBD 2, PSA 116.89, QED 0.76
Compound (SMILES): Cc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1
InChIKey: QQUODVLUOFUQJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 386.33, ALogP 2.45, HBA 5, HBD 1, PSA 90.87, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F
InChIKey: BQSMCBHXUFYLPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 372.3, ALogP 2.14, HBA 5, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(C3CCCCC3)nn2)c(F)c1F
InChIKey: RAGBVAFIIJNDRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 378.35, ALogP 2.52, HBA 5, HBD 1, PSA 90.87, QED 0.66
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1
InChIKey: GUHUTRHFRIYTOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.44, ALogP 3.87, HBA 5, HBD 1, PSA 90.87, QED 0.34
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCBr)nn2)c(F)c1F
InChIKey: JMWBFQICPMCBHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 403.15, ALogP 1.41, HBA 5, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCl)nn2)c(F)c1F
InChIKey: IZFJYEAIMMNRBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 372.73, ALogP 1.64, HBA 5, HBD 1, PSA 90.87, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCCl)nn2)c(F)c1F
InChIKey: OKGJHKFCKBDZDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 386.76, ALogP 2.03, HBA 5, HBD 1, PSA 90.87, QED 0.36
Compound (SMILES): COC(=O)c1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: SZIXXXYRUPCZBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 354.24, ALogP 0.26, HBA 7, HBD 1, PSA 117.17, QED 0.48
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CO)nn2)c(F)c1F
InChIKey: GXJJZIMHFQIMHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.23, ALogP -0.04, HBA 6, HBD 2, PSA 111.1, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: JNDHGMUYOOCXJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 425.36, ALogP 1.5, HBA 7, HBD 2, PSA 129.2, QED 0.56
Compound (SMILES): NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: MYVKQDUAXMPPSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 325.25, ALogP -0.07, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12
InChIKey: RJZJEPYCJHLWQR-TUKIKUTGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) incubated for 4 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.76, ALogP 1.69, HBA 5, HBD 1, PSA 68.85, QED 0.9
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1
InChIKey: FADLVMRJQZQOBL-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 < 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 365.41, ALogP 4.8, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(F)cc2O1
InChIKey: UGNRNJDBLIKGQC-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 < 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 365.41, ALogP 4.8, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(OC(F)(F)F)cc2O1
InChIKey: MZVVZQZAVDLFTI-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.41, ALogP 5.56, HBA 4, HBD 2, PSA 72.48, QED 0.57
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1
InChIKey: SQDHZRJWYDAANI-HXUWFJFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 < 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 393.46, ALogP 5.58, HBA 3, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cc(F)ccc2O1
InChIKey: RKEWSEJJSIVUTE-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.49, ALogP 5.89, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cccc(F)c2O1
InChIKey: KRCMLCOREROPCP-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.49, ALogP 5.89, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCCC1(CCC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cccc(F)c2O1
InChIKey: OJPHAHBZLDUZLU-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.54, ALogP 6.67, HBA 3, HBD 2, PSA 63.25, QED 0.45
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)cccc2cn1
InChIKey: QGYOUMYRQKOXET-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 379.44, ALogP 5.11, HBA 3, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(C(F)(F)F)ccc43)cccc2cn1
InChIKey: ORYICUWIPUTJGI-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.44, ALogP 5.99, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(F)c4F)cccc2cn1
InChIKey: IOEXPPPOEMRUCU-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.43, ALogP 5.25, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c(F)cc(F)cc43)cccc2cn1
InChIKey: ZDWYNWDEQXOWGK-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.43, ALogP 5.25, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(C(F)(F)F)c4F)cccc2cn1
InChIKey: IXIWLJNULBBLPQ-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.43, ALogP 6.13, HBA 3, HBD 2, PSA 63.25, QED 0.47
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(OC(F)(F)F)ccc43)cccc2cn1
InChIKey: YJLGMMODESAVMW-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 445.44, ALogP 5.87, HBA 4, HBD 2, PSA 72.48, QED 0.53
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc43)cccc2cn1
InChIKey: QTLBTSMPTYIABU-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.42, ALogP 5.01, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(F)ccc43)cccc2cn1
InChIKey: AILCSHZLWQQZEZ-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.42, ALogP 5.01, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc2cn1
InChIKey: VJJGAJAUECQWSZ-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 431.87, ALogP 5.52, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C5CC5)ccc43)cccc2cn1
InChIKey: RJKMYWXQAHKXOZ-JOCHJYFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.49, ALogP 5.74, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C)CC3)CC2)c1F
InChIKey: TZEYAXGGRICVIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 480.52, ALogP 3.05, HBA 9, HBD 0, PSA 120.81, QED 0.61
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2oc1=O
InChIKey: KHQJNNISNSNMII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self mediated amyloid beta (1 to 42) aggregation (unknown origin) after 10 hrs by ThT-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.56, ALogP 5.23, HBA 5, HBD 2, PSA 84.23, QED 0.28
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2oc1=O
InChIKey: APOYKHBRRMBQBD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self mediated amyloid beta (1 to 42) aggregation (unknown origin) after 10 hrs by ThT-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.59, ALogP 5.62, HBA 5, HBD 2, PSA 84.23, QED 0.25
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: JURGVCBNDJKKBG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self mediated amyloid beta (1 to 42) aggregation (unknown origin) after 10 hrs by ThT-based fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.61, ALogP 5.93, HBA 5, HBD 2, PSA 84.23, QED 0.23
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIKey: QTJIWFKUPQRREG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self mediated amyloid beta (1 to 42) aggregation (unknown origin) after 10 hrs by ThT-based fluorescence assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 553.58, ALogP 6.52, HBA 6, HBD 2, PSA 93.46, QED 0.17
Compound (SMILES): C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1ccccc1
InChIKey: YOLFDRKFPCNCDT-YUXAGFNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.53, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: SOOLLEBJNGCDOZ-FQEVSTJZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Antagonist activity at rat NTS2 receptor expressed in CHO-K1 cells assessed as inhibition of SR142948a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 553.56, ALogP 4.11, HBA 6, HBD 3, PSA 134.57, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(ccn3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2)cc1
InChIKey: XXWMOYGHYXDSBO-FQEVSTJZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Antagonist activity at rat NTS2 receptor expressed in CHO-K1 cells assessed as inhibition of SR142948a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3322 nM (pChEMBL 5.480000019073486)
Descriptors: MW 457.55, ALogP 3.37, HBA 5, HBD 3, PSA 117.5, QED 0.46
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)Nc3cc(C)ccc3OCCCC(=O)O)cc2)c1C
InChIKey: UGZSBJYXIDPTIF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.55, ALogP 5.36, HBA 6, HBD 3, PSA 122.55, QED 0.25
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)n3cc(CCCC(=O)O)c4ccc(C)cc43)cc2)c1C
InChIKey: CNEUIUYUJUBTAI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.57, ALogP 5.91, HBA 6, HBD 2, PSA 106.22, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCCC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: KZZHOROURDEUBF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.57, ALogP 5.54, HBA 6, HBD 2, PSA 106.22, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: SBQIGUYVKNQWRB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 472.55, ALogP 5.15, HBA 6, HBD 2, PSA 106.22, QED 0.33
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: IJVVLGMZFKWYHB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 458.52, ALogP 4.76, HBA 6, HBD 2, PSA 106.22, QED 0.37
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(N(C)C(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: FVCKAMNKMREJPW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.55, ALogP 4.79, HBA 6, HBD 1, PSA 97.43, QED 0.37
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cccc43)cccc2cn1
InChIKey: QTDRSEIGXUBECZ-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 415.42, ALogP 5.01, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: JUVUVFRLXMQWRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A (unknown origin)
Measurement: Ki = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: IAKYDYYOYGXWAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A (unknown origin)
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 506.09, ALogP 6.01, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): CCCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: OWWFNGKRPQRXSO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 357.38, ALogP 3.62, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: KKMHGEIPUCNGMV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 357.38, ALogP 3.47, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1
InChIKey: FIRUYGSSFWLQAV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 355.36, ALogP 3.23, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: GYIFHGGYNPKLFC-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.4, ALogP 3.86, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: SYHGCPWPGRJVAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 397.32, ALogP 3.77, HBA 2, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CCC(F)(F)F)CC1
InChIKey: ZWUAPSAUHLJRRI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 411.35, ALogP 4.16, HBA 2, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: HUQRFIVGTWYKFR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Assays for Epoxide Hydrolase Activity: Any of a number of standard assays for determining epoxide hydrolase activity can be used to determine inhibition of sEH. For example, suitable assays are described in Gill, et al., Anal Biochem 131:273-282 (1983); and Borhan, et al., Analytical Biochemistry 231:188-200 (1995)). Suitable in vitro assays are described in Zeldin et al., J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al., Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311 and Wixtrom et al., In: Biochemical Pharmacology and Toxicology, Vol. 1: Methodological Aspects of Drug Metabolizing Enzymes, (Zakim, D. and D. A. Vessey, eds. 1985), John Wiley & Sons, Inc., New York, pp. 1-93. Several spectral based assays exist based on the reactivity or tendency of the resulting diol product to hydrogen bond (see, e.g., Wixtrom, supra, and Hammock. Anal. Biochem. 174:291-299 (1985) and Dietze, et al. Anal. Biochem. 216:176-187 (1994)).The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a probe such as dansyl, fluoracein, luciferase, green fluorescent protein or other reagent. The enzyme can be assayed by its hydration of EETs, its hydrolysis of an epoxide to give a colored product as described by Dietze et al., 1994, supra, or its hydrolysis of a radioactive surrogate substrate (Borhan et al., 1995, supra). The enzyme also can be detected based on the generation of fluorescent products following the hydrolysis of the epoxide. Numerous methods of epoxide hydrolase detection have been described (see, e.g., Wixtrom, supra).The assays are normally carried out with a recombinant enzyme following affinity purification. They can be carried out in crude tissue homogenates, cell culture or even in vivo, as known in the art and described in the references cited above.
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 373.38, ALogP 3.35, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: ICRSQYVYVJRSAL-IKWJTQSMSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 432.65, ALogP 3.71, HBA 3, HBD 1, PSA 46.53, QED 0.33