lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: NSXBZYDTTKLTOH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human Melatonin receptor type 1B stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.62, ALogP 5.2, HBA 4, HBD 2, PSA 76.66, QED 0.26
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 2529 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using [3H]-( +)-SKF10,047 radioligand
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCc2ccccc2C1
InChIKey: LUPMVYRKJBZCCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 334.42, ALogP 3.12, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2
InChIKey: RRJLJKRFFRZRAF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of heterologously expressed human cytochrome P450 2D6
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: GTVPOLSIJWJJNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of Mitogen-activated protein kinase 3 (MAPK-ERK1)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.35, ALogP 1.38, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CCCCCC(O)CC[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-TZHYSIJRSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSc1nn[nH]n1
InChIKey: CSYHDBJGSZIDDS-FNPGKKEOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 387.51, ALogP 2.22, HBA 6, HBD 2, PSA 95, QED 0.37
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OQZOXHCRSXYSPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 4.42, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): c1ccc2c(c1)CCNC2
InChIKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine PNMT by radiochemical assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 133.19, ALogP 1.33, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CCCCCC(O)CC[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-BHWOMJMDSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of radiolabeled PGE2 from human prostanoid EP4 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: ALWKGYPQUAPLQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: GIUZEIJUFOPTMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ZETBBVYSBABLHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.41, ALogP 5.5, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CCC2=O)CC1
InChIKey: MQHOGPLXAXSQAJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.44, ALogP 1.75, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of SmMLCK in the presence of 50uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NYYJKMXNVNFOFQ-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.74, ALogP 4.47, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1
InChIKey: PVVORTURQPBPEQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): NCc1cc(O)no1
InChIKey: ZJQHPWUVQPJPQT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 114.1, ALogP -0.16, HBA 4, HBD 2, PSA 72.28, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes, blocked with 6000 nM CTAP
Measurement: ED50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: CPVRCGLCOADOPV-ZDUSSCGKSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Hexaglutamyl homologue inhibition activity against the AICAR formyltransferase was determined against MOLT-4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.44, ALogP 0.44, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
InChIKey: BWWVAEOLVKTZFQ-ISVUSNJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.43, ALogP 1.41, HBA 4, HBD 1, PSA 73.21, QED 0.48
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 0 to 5 mins by time dependent inhibition assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN(C)C
InChIKey: MBTDIENWIYANIG-GDNBJRDFSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.43, ALogP 2.55, HBA 3, HBD 3, PSA 77.23, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C
InChIKey: XPLJEFSRINKZLC-ATVHPVEESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.94, ALogP 3.85, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIKey: UMUPQWIGCOZEOY-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human Growth hormone secretagogue receptor type I (GSH1a) receptor expressed in COS-7 cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 528.68, ALogP 1.77, HBA 6, HBD 2, PSA 122.04, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1
InChIKey: PANBMHHKBRMYAL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: In vitro functional activity at Alpha-1B adrenergic receptor in rat spleen
Measurement: Kd = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc(C2CC2)c(OCC2=NCCN2)c1
InChIKey: YAORIDZYZDUZCM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.28, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-RFZPGFLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity of compound against Histamine H3 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-WHFBIAKZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: OSUVWJGCKQEMHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: HLVQBOYEHQRWHG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: In vitro functional activity at Alpha-1B adrenergic receptor in rat spleen
Measurement: Kd = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)cc1
InChIKey: BPRZPBVOIULUSI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: REJFPXMKRRYBSC-UCNVEGJOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.5, ALogP 4.05, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by stopped-flow CO2 hydration assay
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly,val)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): COc1cc(C=O)ccc1O
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 325.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme assay in presence of D-serine
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 122.12, ALogP 1.38, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)O)cc1
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): c1ccc(-c2c[nH]cn2)cc1
InChIKey: XHLKOHSAWQPOFO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): c1ccc(Cn2ccnc2)cc1
InChIKey: KKKDZZRICRFGSD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 158.2, ALogP 1.93, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): N=C(N)Nc1ccccc1
InChIKey: QRJZGVVKGFIGLI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 135.17, ALogP 0.99, HBA 1, HBD 3, PSA 61.9, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YFGBQHOOROIVKG-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from human MOR receptor expressed in CHO-K1 cells assessed as inhibition constant measured for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 573.67, ALogP -0.46, HBA 8, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): Oc1ccccc1
InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 94.11, ALogP 1.39, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): N=C(N)NC(=N)Nc1cccc(Cl)c1
InChIKey: DIHXJZHAIHGSAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Agonist activity at mouse 5HT3A W183F receptor mutant expressed in Xenopus oocyte by two-electrode voltage patch method
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)Nc1ccccc1
InChIKey: CUQCMXFWIMOWRP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.21, ALogP 0.52, HBA 2, HBD 5, PSA 97.78, QED 0.32
Compound (SMILES): CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
InChIKey: NWIBSHFKIJFRCO-WUDYKRTCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.33, ALogP -1.65, HBA 8, HBD 3, PSA 146.89, QED 0.41
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): O=C(O)c1ccc(O)cc1
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 by stopped-flow CO2 hydration assay
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-QZTJIDSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Kappa (unknown origin)
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase cyp51A (SINGLE PROTEIN), Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSCA1100) (Aspergillus fumigatus)
UniProt: Q4WNT5
Assay: Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme A expressed in Escherichia coli
Measurement: Kd = 11930 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity against Muscarinic acetylcholine receptor using [3H]quinuclidinyl benzilate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCc2ccccc2C1
InChIKey: LUPMVYRKJBZCCI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.42, ALogP 3.12, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2
InChIKey: RRJLJKRFFRZRAF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of heterologously expressed human cytochrome P450 3A4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: GTVPOLSIJWJJNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase 1 (MAPK-ERK2)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.35, ALogP 1.38, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CCCCCC(O)CC[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-TZHYSIJRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards TP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSc1nn[nH]n1
InChIKey: CSYHDBJGSZIDDS-FNPGKKEOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards TP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 387.51, ALogP 2.22, HBA 6, HBD 2, PSA 95, QED 0.37
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OQZOXHCRSXYSPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 353.37, ALogP 4.42, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCCCCC(O)CC[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-BHWOMJMDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards TP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of radiolabeled PGE2 from human prostanoid EP4 receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: ALWKGYPQUAPLQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: GIUZEIJUFOPTMR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human Cytochrome P450 1A2 at 500 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ZETBBVYSBABLHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 428.41, ALogP 5.5, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CCC2=O)CC1
InChIKey: MQHOGPLXAXSQAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.44, ALogP 1.75, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@@H](C)OC3=O)O2)O1
InChIKey: MBABCNBNDNGODA-UXYZVLHJSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Concentration required for the inhibition of NADH oxidase in submitochondrial particles from beef heart
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 622.93, ALogP 7.86, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCC[C@@H](O)CC3=C[C@@H](C)OC3=O)O2)O1
InChIKey: YVZIPERWMPDEIZ-MYOXYHNISA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Concentration required for the inhibition of NADH oxidase in submitochondrial particles from beef heart
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 594.87, ALogP 7.08, HBA 7, HBD 3, PSA 105.45, QED 0.09
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1
InChIKey: URLVCROWVOSNPT-XWWWTYMSSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Concentration required for the inhibition of NADH oxidase in submitochondrial particles from beef heart
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 606.93, ALogP 8.89, HBA 6, HBD 2, PSA 85.22, QED 0.08
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL T315I mutant expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): COCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIKey: BNPBZINPHDCVFQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 407.47, ALogP 3.05, HBA 8, HBD 0, PSA 74.01, QED 0.42
Compound (SMILES): c1ccc(CNc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: BGZRYVWWMJHNHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): COCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIKey: BNPBZINPHDCVFQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.47, ALogP 3.05, HBA 8, HBD 0, PSA 74.01, QED 0.42
Compound (SMILES): c1ccc(CNc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: BGZRYVWWMJHNHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): COc1cccc(C=O)c1O
InChIKey: JJVNINGBHGBWJH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at TLR1/TLR2 in HEK-Blue hTLR2 cells
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for rat GABA-A receptor alpha-6-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): COCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIKey: BNPBZINPHDCVFQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.47, ALogP 3.05, HBA 8, HBD 0, PSA 74.01, QED 0.42
Compound (SMILES): c1ccc(CNc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: BGZRYVWWMJHNHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC1CCN(C)CC1
InChIKey: QILQUYGQJMWOFT-WQRHYEAKSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.49, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): COc1cccc(C=O)c1O
InChIKey: JJVNINGBHGBWJH-UHFFFAOYSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at TLR2/TLR6 in human THP-1 cells
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-1-(arg)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): COCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIKey: BNPBZINPHDCVFQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.47, ALogP 3.05, HBA 8, HBD 0, PSA 74.01, QED 0.42
Compound (SMILES): c1ccc(CNc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: BGZRYVWWMJHNHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCc1ccncc1
InChIKey: DIKCCHQBRVVDJR-YVLHZVERSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.42, ALogP 3.59, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCOCC1
InChIKey: HGAQQKPBNGSIMU-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 412.47, ALogP 2.33, HBA 4, HBD 3, PSA 86.46, QED 0.66
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCCN1CCN(C)CC1
InChIKey: LPLGZUZPKACGSS-HKWRFOASSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.52, ALogP 3.3, HBA 3, HBD 2, PSA 51.37, QED 0.79
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C
InChIKey: XPLJEFSRINKZLC-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 < 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 414.94, ALogP 3.85, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C
InChIKey: IVURVTQZRJNNOE-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 < 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 459.39, ALogP 3.96, HBA 3, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1
InChIKey: SRSGVKWWVXWSJT-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 < 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 396.47, ALogP 3.09, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCn1cncn1
InChIKey: FZMROVZIFREMDI-NVNXTCNLSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.41, ALogP 2.28, HBA 5, HBD 3, PSA 104.7, QED 0.58
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: UJGXTMZILSGDLG-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 < 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 380.49, ALogP 3.2, HBA 3, HBD 3, PSA 77.23, QED 0.65
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69