lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCSSCCC(=O)O
InChIKey: YCLSOMLVSHPPFV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 210.28, ALogP 1.32, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCNC2)cc(C(F)(F)F)c1
InChIKey: JCQSGNUMUCYWTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.39, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCCN2)cc(C(F)(F)F)c1
InChIKey: SDAQMMFVBYMJDD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 417.39, ALogP 5.91, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1
InChIKey: FGJIKCQWQSSVPD-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.5, ALogP 4.98, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): COc1cc(NC(=O)N[C@@H](CN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)[C@H](C)O)cc(OC)c1OC
InChIKey: RQFRVKNYCADNRP-GBDXXHDTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound was tested for its ability to inhibit C-C chemokine receptor type 3 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 532.08, ALogP 4.72, HBA 6, HBD 3, PSA 92.29, QED 0.41
Compound (SMILES): CS(=O)(=O)NCc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: DVYZYMFXNRJPCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 485.61, ALogP 1.45, HBA 6, HBD 3, PSA 120.76, QED 0.42
Compound (SMILES): O=C(Nc1cccc(CN2CCOCC2)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: ZRUFWCBNZJJVNB-VVLLWXJLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 633.79, ALogP 5.94, HBA 5, HBD 2, PSA 94.22, QED 0.31
Compound (SMILES): C[Si](C)(C)CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: HTBZTJONNJPEGX-XJFOESAGSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 305.49
Compound (SMILES): FCC1Cc2ccccc2CN1
InChIKey: SLBKHMRNZGCZIO-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against human phenylethanolamine N-Methyltransferase
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 165.21, ALogP 1.67, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC(C)(CCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1)CC(=O)O
InChIKey: CVNWEPXFYHLRCJ-SOYKGTTHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.52, ALogP 4.98, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4CN)CC3)cc12
InChIKey: TVQPSMJUXKFWDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 407.52, ALogP 1.86, HBA 5, HBD 3, PSA 100.61, QED 0.56
Compound (SMILES): O=C(Nc1cccc(CO)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: GVYQFRNCFQBQPG-NZSQPJRMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 564.69, ALogP 5.6, HBA 4, HBD 3, PSA 101.98, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C.Cc1ccc(C(=O)C2CN(C)CCC2(O)c2ccc(C)cc2)cc1
InChIKey: BFNAZBHYEHFJJD-NIGMOEJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Antagonism of cocaine''s inhibition of [3H]DA uptake at the dose of 200 nM
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 626.79
Compound (SMILES): CN(C)c1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: HEQNYDBLRNTNKY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 321.34, ALogP 1.39, HBA 6, HBD 1, PSA 75.4, QED 0.61
Compound (SMILES): CCOc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: TVPHILZLUXXDKM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 322.32, ALogP 1.73, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): O=C(O)CCCO/N=C(/Cn1ccnc1)C1CCCCC1
InChIKey: SYEVLCDDQFOPCI-VKAVYKQESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 293.37, ALogP 2.7, HBA 5, HBD 1, PSA 76.71, QED 0.45
Compound (SMILES): C[Si](C)(CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: VIBQKRMTVGOHPD-LXTVHRRPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 311.45
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OZCCPRJEWJXRBF-GUTACTQSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 4496.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.46, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): C=C(c1ccc(F)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: UFNQGSQRNBVCMR-SCRDCRAPSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 293.29, ALogP 1.6, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Oc4cccc(Cl)c4)c23)c1
InChIKey: PDMAVKGRERGACM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.21, ALogP 5.2, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: BXQSENVZNNEEBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 336.79, ALogP 4, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): C[Si](C)(CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: PDTPBPIUIIVIQO-XMTFNYHQSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.54
Compound (SMILES): CCC[Si](C)(C)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: DGURCLGKWHXDBI-WRWGMCAJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 277.44
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YMJWVPKRILZJBH-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 470.41, ALogP 5.45, HBA 2, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): C=C(CC)c1ccc(C(=C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIKey: IDYZPOAQRBPXCA-JZXOWHBKSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 329.4, ALogP 2.89, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): C=C(c1ccc(OC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: ZRMYETKBYNVICP-GUTXKFCHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 305.33, ALogP 1.47, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): C=C(c1ccc(C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: LWOOJJJWHAHKEA-GUTXKFCHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 289.33, ALogP 1.77, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): CC(C)(C1CCCC1)N1C(=O)C(NC(=O)Nc2cccc(C3N=NN=N3)c2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: YCOZEWFFDLYMSE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 564.65, ALogP 6.69, HBA 7, HBD 2, PSA 131.19, QED 0.32
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: ZUWHVOMCHOIDKQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 258.32, ALogP 0.58, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O
InChIKey: KWCVNASRVVSXHH-NZBPQXDJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin)
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 367.44, ALogP 1.32, HBA 6, HBD 1, PSA 100.98, QED 0.56
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: IUTHPKSYSZCIOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 666.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 327.47, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCCCC/C(Cn1ccnc1)=N/OCCCCC(=O)O
InChIKey: OJEWBVIQOKRDGN-SDXDJHTJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 309.41, ALogP 3.48, HBA 5, HBD 1, PSA 76.71, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: PEXATNCPMKXMKK-UVMMSNCQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity against caspase-3 (Csp-3)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 582.65, ALogP 4.63, HBA 6, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: MLXWQKSIRZGJRJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.47, ALogP 3.79, HBA 6, HBD 2, PSA 81.06, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2
InChIKey: VVSSGCCPNDSLPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 267.35, ALogP 0.12, HBA 5, HBD 1, PSA 94.3, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: UJPPYLLBYAYYPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.92, ALogP 5.84, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): Oc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: BUGPWXMPCMTLIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.79, ALogP 4.2, HBA 6, HBD 4, PSA 98.75, QED 0.44
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: GLDRBCJXSGSXEU-JKBXLQNXSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3
Measurement: EC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 203.17, ALogP -0.4, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: LUXQPLKVKOXPTP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 600.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 301.43, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: VBJUABDIUTZBTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1500.6 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.43, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: IOCLVUYATNHDFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1865.1 nM (pChEMBL 5.730000019073486)
Descriptors: MW 287.4, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: FBXWZYGGXYSJHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 10943.7 nM (pChEMBL 4.960000038146973)
Descriptors: MW 355.52, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CSc1cccc(NC(=O)NC2C(=O)N(CCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: YUYQHTBNONYSFI-BTUMKIIJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 594.78, ALogP 7.22, HBA 4, HBD 2, PSA 81.75, QED 0.22
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: DZGCZNODFMJEHP-VPZCBNORSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 591.76, ALogP 6.56, HBA 4, HBD 2, PSA 84.99, QED 0.3
Compound (SMILES): O=Cc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: KGZJUHDSNTYGII-NZSQPJRMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 562.67, ALogP 5.92, HBA 4, HBD 2, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DVTLAQZTCJXBPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.5, HBA 6, HBD 3, PSA 87.75, QED 0.48
Compound (SMILES): Cc1cccc(Nc2[nH]cnc3nnc(Nc4cccc(Cl)c4)c2-3)c1
InChIKey: PLZVTPONFFMTDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 350.81, ALogP 4.75, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc12
InChIKey: IPCSHRNCCTZQAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards cloned human 5-hydroxy tryptamine 1A (5-HT1A) receptor was determined
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 378.48, ALogP 2.4, HBA 4, HBD 2, PSA 74.59, QED 0.69
Compound (SMILES): COc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ABEGFBRZNZWQBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.81, ALogP 4.5, HBA 6, HBD 3, PSA 87.75, QED 0.48
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)O
InChIKey: QUSCQANKQSFCGJ-FWEHEUNISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki > 0.7 nM (pChEMBL 9.154999732971191)
Descriptors: MW 678.74, ALogP 0.86, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N
InChIKey: OGFFQKVUKZRKOO-NARHFVKUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 663.78, ALogP 0.73, HBA 7, HBD 7, PSA 229.81, QED 0.1
Compound (SMILES): [O-][S+](c1ccccc1O)[S+]([O-])c1ccccc1O
InChIKey: LIAWNNIXDQVCJS-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 282.34, ALogP 1.93, HBA 4, HBD 2, PSA 86.58, QED 0.66
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: OODYHGDZYKNGBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1944.1 nM (pChEMBL 5.710000038146973)
Descriptors: MW 341.5, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O
InChIKey: WMQZPAITDIHGTD-LJWNLINESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 692.77, ALogP 1.25, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS(=O)(=O)O
InChIKey: UIIZPMMYOFTHRY-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat brain.
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 714.8, ALogP 0.27, HBA 8, HBD 7, PSA 258.16, QED 0.08
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(N)=O
InChIKey: LVKFAVXFXLSRNY-FWEHEUNISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 677.76, ALogP 0.26, HBA 7, HBD 7, PSA 246.88, QED 0.09
Compound (SMILES): Oc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DBDQLLPCPIODHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.79, ALogP 4.2, HBA 6, HBD 4, PSA 98.75, QED 0.41
Compound (SMILES): COc1cc2[nH]c(C)nc2cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: VMXIUTUFHIFDKH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human cytochrome P450 1A2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.39, ALogP 5.13, HBA 4, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Br)c4)c23)c1
InChIKey: JUKRBPQFJFOIDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 415.68, ALogP 5.26, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)c(Cl)c2)C([C@@H](O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: RRWQOIKRLCJAFP-SZSCYUJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA Uptake at dopamine transporter in rat cortex was measured by liquid scintillation spectrometry
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 435.18, ALogP 5.17, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): Cc1ccc(C2OC(=O)OC3(c4ccc(C)cc4)CCN(C)CC23)cc1
InChIKey: BGZGKVAVORWNIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA Uptake at dopamine transporter in rat cortex was measured by liquid scintillation spectrometry
Measurement: Ki = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 351.45, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(O)/C=C/CCCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: FTRGOBUJBAUJPF-PEMDDDGQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 403.48, ALogP 4.51, HBA 5, HBD 1, PSA 76.71, QED 0.22
Compound (SMILES): CCCCCC/C(=N\OCCCCC(=O)O)C(Cc1ccccc1)n1ccnc1
InChIKey: HLTDQWLFUFJCDJ-NJNXFGOHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.54, ALogP 5.26, HBA 5, HBD 1, PSA 76.71, QED 0.25
Compound (SMILES): O=C(Nc1cccc(C2N=NN=N2)c1)NC1C(=O)N(c2ccccc2)c2ccccc2N(C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)C1=O
InChIKey: OVANESOCUBTGJR-RXHDUTHGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 588.67, ALogP 6.54, HBA 7, HBD 2, PSA 131.19, QED 0.33
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(c3ccccc3)c3ccccc3N(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)C2=O)c1
InChIKey: NTHZMEPSQNFHFZ-OADSPTNKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 563.7, ALogP 5.78, HBA 4, HBD 2, PSA 84.99, QED 0.39
Compound (SMILES): O=C(O)CCCO/N=C(\Cn1ccnc1)c1ccccc1
InChIKey: QXISZZXMROXOQA-SAPNQHFASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 2.17, HBA 5, HBD 1, PSA 76.71, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]mazindol from dopamine transporter
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
InChIKey: PPQZABOURJVKNI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA Uptake at dopamine transporter in rat cortex was measured by liquid scintillation spectrometry
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 331.36, ALogP 2.99, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: VDIWFPRSPJKJSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 238.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.5, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: OQVSETKVPVIQRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 564.9 nM (pChEMBL 6.25)
Descriptors: MW 327.47, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCCC(C)(C)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: SHINZUYKJSHICY-RYSLWBTDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 389.62, ALogP 6.27, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc(N2CCN(C(=O)CCCCCOc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: AQUSECISJGGKTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 527.69, ALogP 3.33, HBA 6, HBD 3, PSA 120.76, QED 0.31
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)cc2Cl)C(C(=O)c2ccc(Cl)cc2Cl)C1
InChIKey: FEIRROBBFMUCJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA Uptake at dopamine transporter in rat cortex was measured by liquid scintillation spectrometry
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 433.16, ALogP 5.32, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(c3ccccc3)c3ccccc3N(C3CC4CCC3C4)C2=O)c1
InChIKey: PQNBHJRSQLFOBZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 523.64, ALogP 5.14, HBA 4, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): O=C(O)CCCCCO/N=C(\Cn1ccnc1)c1ccccc1
InChIKey: GXQPBOMRBMURRM-KNTRCKAVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 315.37, ALogP 2.95, HBA 5, HBD 1, PSA 76.71, QED 0.42
Compound (SMILES): C=C(c1ccc(Cl)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: LMGGNJSPSXYVRE-SCRDCRAPSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 309.75, ALogP 2.12, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): CCCCCC(C)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: JBTMRPVMELNRLS-WGTJKWGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.62, ALogP 6.27, HBA 2, HBD 2, PSA 49.33, QED 0.21
Compound (SMILES): CCCCCC(C)(C)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: ZYEZKKALDOOLCG-SHSGONJBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.65, ALogP 6.66, HBA 2, HBD 2, PSA 49.33, QED 0.2
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIKey: YXFPYPSMRFWEDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.57, ALogP 3.15, HBA 5, HBD 3, PSA 100.61, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: GKMNJUKCOSBXMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 471.58, ALogP 1.77, HBA 6, HBD 3, PSA 120.76, QED 0.46
Compound (SMILES): Cc1ccc([C@H](O)C2CN(C)CCC2(O)c2ccc(C)cc2)cc1
InChIKey: LWMFMZKTEROARR-KBWCOIMZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA Uptake at dopamine transporter in rat cortex was measured by liquid scintillation spectrometry
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.45, ALogP 3.18, HBA 3, HBD 2, PSA 43.7, QED 0.91
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGJCMCCPAYOLOE-ZLRGZLRMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1260.43
Compound (SMILES): Nc1ccc(CCNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1
InChIKey: XTPOZVLRZZIEBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 386.41, ALogP -0.33, HBA 10, HBD 5, PSA 151.57, QED 0.36
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIKey: GYUKNAFUNQENJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 449.6, ALogP 3.54, HBA 5, HBD 3, PSA 100.61, QED 0.32
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIKey: ZACFZWUHIVILBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 393.49, ALogP 1.98, HBA 5, HBD 3, PSA 100.61, QED 0.56
Compound (SMILES): Nc1ccccc1SSc1ccccc1N
InChIKey: YYYOQURZQWIILK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 248.38, ALogP 3.65, HBA 4, HBD 2, PSA 52.04, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: KVIJKSNSHKOAJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 435.53, ALogP 2.36, HBA 5, HBD 3, PSA 103.69, QED 0.53
Compound (SMILES): Nc1cc(S(N)(=O)=O)ccc1SSc1ccc(S(N)(=O)=O)cc1N
InChIKey: CVACEDCBGCMVKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 406.54, ALogP 0.95, HBA 8, HBD 4, PSA 172.36, QED 0.42
Compound (SMILES): Cc1ccnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12
InChIKey: DZKGTJJSYXOTDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in 143.98.2 from human osteosarcoma cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.43, ALogP 3.91, HBA 5, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): Clc1cccc(Nc2nc[nH]c3nnc(Nc4cccc(Cl)c4)c2-3)c1
InChIKey: URVRJEIGGRSCLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.23, ALogP 5.1, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
InChIKey: VEWXWUPLYTZBFR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.42, ALogP 3.48, HBA 10, HBD 2, PSA 156.78, QED 0.31
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)cc2Cl)C([C@@H](O)c2ccc(Cl)cc2Cl)C1
InChIKey: OVHJBARWJMLZJX-OBONGRFPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA Uptake at dopamine transporter in rat cortex was measured by liquid scintillation spectrometry
Measurement: Ki = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 435.18, ALogP 5.17, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): CCCSc1nc(SC(CC)C(N)=O)nc2c1cnn2-c1ccccc1
InChIKey: BFNPUELVFKCJIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of A2a agonist [3H]-CGS- 21680 binding to rat striatal membranes
Measurement: Ki > 38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 387.53, ALogP 3.67, HBA 7, HBD 1, PSA 86.69, QED 0.36
Compound (SMILES): Cc1ccn2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2n1
InChIKey: CRVCUFCXEZQYLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in 143.98.2 from human osteosarcoma cells
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.43, ALogP 3.91, HBA 5, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccc(C(F)(F)F)cc1)n1ccnc1
InChIKey: IUHMDZPSXPCUFY-BYNJWEBRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.52, ALogP 5.89, HBA 5, HBD 1, PSA 76.71, QED 0.25
Compound (SMILES): CC(C)(CCCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1)C(=O)O
InChIKey: LOHLXZSGVCJFIH-SLEBQGDGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.53, ALogP 4.98, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: AAYTUXCYPCIBAM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 358.87, ALogP 4.21, HBA 3, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(Nc1ccc(I)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: OQKQGBVFOXQEHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.69, ALogP 3.69, HBA 3, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): Cc1cc(-c2c(OCC[C@@H]3CCN3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)cc(C)c1C
InChIKey: XESORVDKNANWAB-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity towards rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.02, ALogP 4.95, HBA 6, HBD 3, PSA 109, QED 0.32
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: XPNXWVWCCJFVPE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in COS7 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 639.68, ALogP 6.19, HBA 9, HBD 0, PSA 103.27, QED 0.13
Compound (SMILES): CN(CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OQYQGAZMILYSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in COS7 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 638.7, ALogP 6.79, HBA 8, HBD 0, PSA 90.38, QED 0.12
Compound (SMILES): C=C(c1ccccc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: RXXFWIJAVLCIFQ-SCRDCRAPSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 275.3, ALogP 1.46, HBA 3, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): C=C(c1cccc(OC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: QTCYRKXXKIAMSR-GUTXKFCHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 305.33, ALogP 1.47, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: LKTAUFSNUPYSFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 120.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.53, ALogP 5.12, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: MYOPWBZSPUGXNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 355.52, ALogP 5.07, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(CC(/C(=N/OCCCCC(=O)O)C2CCCCC2)n2ccnc2)cc1
InChIKey: CHLBTTBXUBBCDD-SHHOIMCASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.61, ALogP 4.28, HBA 7, HBD 1, PSA 110.85, QED 0.28
Compound (SMILES): Cc1ccc(CC(/C(=N/OCCCCC(=O)O)C2CCCCC2)n2ccnc2)cc1
InChIKey: BYSGUPLQHXMDFG-SHHOIMCASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.55, ALogP 5.18, HBA 5, HBD 1, PSA 76.71, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(NC(=S)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: PVKDJZVASPVNJD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 422.52, ALogP 4.92, HBA 3, HBD 1, PSA 31.4, QED 0.69
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1cnccn1)n1ccnc1
InChIKey: FMQAUODORDZJAN-NJNXFGOHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.5, ALogP 3.66, HBA 7, HBD 1, PSA 102.49, QED 0.35
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccco1)n1ccnc1
InChIKey: IHYXHXFUNJEBJQ-XTQSDGFTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.48, ALogP 4.47, HBA 6, HBD 1, PSA 89.85, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: ROMOAFBMAHWVIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 395.69, ALogP 3.85, HBA 3, HBD 1, PSA 48.47, QED 0.84