lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: KLIXJEYHVBGSAB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 405.52, ALogP 3.41, HBA 4, HBD 1, PSA 83.91, QED 0.73
Compound (SMILES): CCCCc1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: WMJQFJNBLGORJF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.54, ALogP 4.01, HBA 3, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: QQZAPBSSIZZJJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.54, ALogP 3.96, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c24)CCCCC1.[I-]
InChIKey: DYONUANMQVRPIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by LB plot
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 400.5, ALogP 4.41, HBA 3, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): Nc1ccc2cc(NCCc3ccccc3)cc(Nc3ncccn3)c2n1
InChIKey: RWOSYWBJWNWJKX-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 356.43, ALogP 4.01, HBA 6, HBD 3, PSA 88.75, QED 0.48
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1
InChIKey: JONFDFIXMPXTRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 313.36, ALogP 4.14, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4c(cnn4C)c3)c3ccccc3n2)n1
InChIKey: SBPSWNGBIYLPSD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.43, ALogP 4.63, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4ncsc4c3)c3ccccc3n2)n1
InChIKey: AOHITTBIQMSEHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 5.35, HBA 6, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4nn[nH]c4c3)c3ccccc3n2)n1
InChIKey: XXWPJNRDUURTHE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.39, ALogP 4.02, HBA 6, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-labeled Bim BH3 peptide binding to GST-tagged BCL2 (unknown origin) preincubated for 2 mins followed by FITC-labeled Bim BH3 peptide addition measured after 10 mins by fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIKey: VEOASTMCRQMHJT-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 278.4, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1
InChIKey: RARIGTIXOLFMAK-APWZRJJASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 296.39, ALogP 3.63, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.74, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H]23)OCO4
InChIKey: IQOBLYMQXROOIM-MYDTUXCISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.62
Compound (SMILES): COc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: KJVHTJKPBZOBPJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 363.45, ALogP 4.56, HBA 6, HBD 2, PSA 75.72, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1OC
InChIKey: MUFYBHIXCJGGTP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: UTFVVBSUUOGWKT-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 595.6, ALogP 5.76, HBA 7, HBD 3, PSA 128.34, QED 0.21
Compound (SMILES): Cc1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: MFZPMGKERBFJRP-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.44, ALogP 5.72, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): CC(=O)N(C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: AHFWDQSNXFITEU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.5, ALogP 4.54, HBA 6, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCN1CCOCC1)n2Cc1ccccc1C(F)(F)F
InChIKey: MHBGCUBZCUWUDL-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.45, ALogP 3.55, HBA 6, HBD 2, PSA 79.62, QED 0.58
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CFOQGBUQTOGYKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 300.27, ALogP 2.12, HBA 5, HBD 3, PSA 131.34, QED 0.2
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)n1
InChIKey: PLHNVGUEWZFCEH-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.53, ALogP 2.42, HBA 7, HBD 3, PSA 125.97, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2ccccc2c1
InChIKey: MLWGGCOCOBXOFA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.31, ALogP 4.48, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2ccc(N3CC[C@@H]4CNC[C@@H]43)cc2)cc1
InChIKey: IGMGYMIIMYWOOO-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 289.38, ALogP 3.02, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): N#Cc1ccc(-c2ccc(N3CC[C@@H]4CN(CC5CC5)C[C@@H]43)cc2)cc1
InChIKey: XEUBHDVWPSGZRK-GGAORHGYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.47, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.84
Compound (SMILES): CC(c1ccccc1C(F)(F)F)n1c(Nc2ccc(S(N)(=O)=O)cc2)nc2cc(C(N)=O)ccc21
InChIKey: MBTCJFAQKYTMFO-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.51, ALogP 4.15, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): CN1CC[C@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@H]21
InChIKey: OTUQJXJHMKWSBD-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1C[C@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: PXEWPYFQFZXVIQ-HKUYNNGSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(-c5ccc(C#N)cc5)ccc4c3)[C@H]2C1
InChIKey: SVNFUPXRBVBNHU-VWNXMTODSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.47, ALogP 4.52, HBA 3, HBD 0, PSA 30.27, QED 0.68
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: RPWGPXSVYLHGRZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.52, ALogP 2.91, HBA 6, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2ccc3oc4c(c3c2)CCCC4)o1
InChIKey: HPZKHVKBKHHCPD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.4, ALogP 4.2, HBA 6, HBD 2, PSA 107.18, QED 0.52
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCCN2CCOCC2)o1
InChIKey: ZRVCJILQEUAABA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 0.38, HBA 7, HBD 2, PSA 106.51, QED 0.77
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCCCN2CCCC2=O)o1
InChIKey: PDNITXWCWGJDKH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 1.06, HBA 6, HBD 2, PSA 114.35, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: IC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1438.53
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
InChIKey: NUBQKPWHXMGDLP-BDEHJDMKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): [O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIKey: ZHDBTKPXEJDTTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 252.32, ALogP 1.75, HBA 4, HBD 0, PSA 53.88, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: WVNGOVBNOFPUTI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 495.51, ALogP 2.77, HBA 8, HBD 2, PSA 120.24, QED 0.33
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccnc4)cc3)nc2n(CCCOC)c1=O
InChIKey: ATJXEJOSDSEZMI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.51, ALogP 2.02, HBA 9, HBD 2, PSA 133.13, QED 0.33
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: DFRSOCIMNLONDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: YFRHZCQZSUBSEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: NSEQNLMYAPFUCS-KRTYEUFWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1627.69
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: VABWJEMMIDGNDC-OFMOJSQQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1075.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
InChIKey: USUTWRILASMBKB-HNIQDONKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 990.22, ALogP 2.43, HBA 12, HBD 9, PSA 267.18, QED 0.08
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccco2)n1
InChIKey: BENBHTCDSUCPSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): CCc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: NQBQXWBCVCHJSE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 296.41, ALogP 3.76, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: RYZMJJMMTKGIGG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.8, ALogP 3.85, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1nccc2c1-c1[nH]c3ccc(Br)cc3c1CCN2CC(c1ccccc1)c1ccccc1
InChIKey: YFQNNVLQZIEDLE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 528.88, ALogP 7.84, HBA 2, HBD 1, PSA 31.92, QED 0.24
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: HDRKKGULQPRYBL-TUACAJSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CNc1nc2[nH]c(-c3ccc(F)cc3)cc2c2c1ncn2C
InChIKey: AQRJVDRPEZNKRQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 295.32, ALogP 3.3, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(O[C@@H]4CCOC4)c2)CS3)c1
InChIKey: FCIZPPJLBOLIRV-MRXNPFEDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.54, ALogP 3.5, HBA 10, HBD 0, PSA 89.22, QED 0.52
Compound (SMILES): CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BBEUDIUBZYKMHM-UNVZBQTISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 681.83, ALogP 7.99, HBA 7, HBD 2, PSA 100.46, QED 0.07
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(Br)ccc4n2)CC1)O3
InChIKey: YSOKTSGCYIWLTN-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 505.42, ALogP 4.82, HBA 6, HBD 0, PSA 50.72, QED 0.4
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(OC(F)(F)F)ccc4n2)CC1)O3
InChIKey: JCOKUVBCQJZMLT-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 148.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 510.52, ALogP 4.95, HBA 7, HBD 0, PSA 59.95, QED 0.39
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)C[C@@H]1C)O3
InChIKey: SZQOJBUUZPJIPU-FPOVZHCZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 440.55, ALogP 4.44, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)C[C@H]1C)O3
InChIKey: SZQOJBUUZPJIPU-CTNGQTDRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 440.55, ALogP 4.44, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4ccccc4n2)CC1)O3
InChIKey: KWZZWBAMWMYJDW-NRFANRHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 440.55, ALogP 4.44, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): CCn1nnnc1C(C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: CJHTXBQDGOXBGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 401.3, ALogP 4.64, HBA 6, HBD 0, PSA 70.63, QED 0.6
Compound (SMILES): CC(C)CC(c1nnnn1C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIKey: NCDGQUBAFVZJCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.91, ALogP 5.55, HBA 6, HBD 0, PSA 70.63, QED 0.46
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-BTYSMDAFSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of full length human N-terminal GST-tagged TNKS2 ADP-ART catalytic domain (1001 to 1327 residues) using histone H2A as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4cc(F)ccc4n2)CC1)O3
InChIKey: SQHSEMNAFSWYMB-NRFANRHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 458.54, ALogP 4.58, HBA 6, HBD 0, PSA 50.72, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-UXHICEINSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CC(C)CC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: FDKBEZMUANVMMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.37, ALogP 5.79, HBA 5, HBD 0, PSA 57.74, QED 0.48
Compound (SMILES): CC(c1nncn1C)N(CC1CCCCC1)c1ccc(C#N)c(Cl)c1
InChIKey: VLFJWWQCQZUSSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 357.89, ALogP 4.49, HBA 5, HBD 0, PSA 57.74, QED 0.79
Compound (SMILES): Cn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)nnc5c(C(F)(F)F)cccc45)c3)c21
InChIKey: QJFZBMOXZHRSFQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain (205-448) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 523.56, ALogP 7.98, HBA 4, HBD 0, PSA 39.94, QED 0.22
Compound (SMILES): CCCCC/C(=C\CCCCCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: PQAOIUQONUIELV-BMRADRMJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of PPARgamma
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.46, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
InChIKey: PHEJGIHBLBFCLD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.47, ALogP 4.43, HBA 5, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: UCEGXYYVNUOUTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.29, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(Cl)c1
InChIKey: VASQQZAFIQDBHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.87, ALogP 3.59, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CC1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1
InChIKey: ICZBTJKIVJMPIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.85, ALogP 3.31, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(O)c1
InChIKey: MXCLECXWSGNJLS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.38, ALogP 2.91, HBA 3, HBD 1, PSA 47.02, QED 0.9
Compound (SMILES): N#Cc1cc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)ccc1F
InChIKey: HGYQVRAMBVYKQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.38, ALogP 3.21, HBA 3, HBD 0, PSA 50.58, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RSJAXPUYVJKAAA-JPGJPTAESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 896.07, ALogP 3.49, HBA 11, HBD 6, PSA 221.68, QED 0.05
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(F)(F)CC2)cc1Cl
InChIKey: MPIBTYNANDLHBK-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.97, ALogP 5.63, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1
InChIKey: GNQOCBGVODGUEX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.45, ALogP 2.85, HBA 4, HBD 0, PSA 39.26, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(N(C)C)CC2)cc1Cl
InChIKey: SOVZOZFLGBPRRF-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.06, ALogP 4.93, HBA 5, HBD 0, PSA 47.1, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1Cl
InChIKey: KZDYMHNADLQGRA-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 570.03, ALogP 3.63, HBA 6, HBD 0, PSA 78, QED 0.52
Compound (SMILES): OCCN1CCCCC1C1C[C@@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XCIYQUVOTASHRS-IPEYFGQDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as increase in SCH-221510-stimulated [35S]GTPgammaS binding in presence of GDP
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.49, ALogP 6.17, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIKey: WVRDOLPMKOCJRJ-DENIHFKCSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIKey: WVRDOLPMKOCJRJ-KNQAVFIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc1O
InChIKey: BMJHAAZDURGGSC-CTNGQTDRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): Cc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: LTGBWAXSDFOJNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.33, ALogP 3.39, HBA 3, HBD 1, PSA 70.03, QED 0.45
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl
InChIKey: GZRAEWKMFPWXNW-UHFFFAOYSA-N
Target: Chloride intracellular channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00299
Assay: Binding Assay: CLC-2 activity using cell-free assays, e.g., binding assays; with purified enzymes.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.18, ALogP 4.67, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(C(F)(F)F)c1
InChIKey: JJRCKNMPBGKXPO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.39, ALogP 3.96, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cnc4ccccc4n3)cc2)n1
InChIKey: ZMKCAJWGTIMPTC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 393.45, ALogP 4.67, HBA 6, HBD 0, PSA 65.72, QED 0.43
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc4cc(C)ccc4c3)CN2C(C)=C1.[O-][Cl+3]([O-])([O-])O
InChIKey: YVDVBWLBMITMCA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Saccharomyces cerevisiae assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 330.43, ALogP 4.52, HBA 3, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 3xFlag-His6-tagged SARS-CoV-2 papain-like protease nsp3 (1564 to 1878 residues) expressed in baculovirus infected Sf9 insect cells using Pro3 as substrate by fluorescence based assay
Measurement: IC50 = 1789 nM (pChEMBL 5.75)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cn1cc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)nn1
InChIKey: RQDRWTLKQRNDSG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 325.42, ALogP 2.26, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1noc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)n1
InChIKey: QTDLNCWVZXZPRJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 326.4, ALogP 2.82, HBA 4, HBD 1, PSA 71.26, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIKey: DIYUAKHOKKCOEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: YZQWPJWDFKAQSN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): CCN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PVSIQQPPTJUREU-VEIFNGETSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in Ltk deficient fibroblast cells by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.45, ALogP 4.91, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): Cn1cc(-c2nc(N)ncc2I)c2ccccc21
InChIKey: UBGVTDYQKHFKNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.16, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C/C)c2)c1
InChIKey: IDZDKMNEPBYXQX-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear leukocytes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 280.37, ALogP 4.83, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(O)c(/C=C/C)c2)c1
InChIKey: MHZPQXNOHIORFI-GQCTYLIASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear leukocytes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 266.34, ALogP 4.53, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Cc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)C2CCCC2)C2CC2)cc1
InChIKey: XLVXILUFDUMZFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.59, ALogP 5.4, HBA 3, HBD 0, PSA 45.55, QED 0.52
Compound (SMILES): Cc1ccccc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: UTKYXGXWEJOOHR-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(Cc3c(C)nc4cc(C)ncn34)CC2)cc1
InChIKey: FDBKWBKBMRKPJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2ccccc12
InChIKey: NZBNSOUKYOEUFA-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.86, ALogP 3.47, HBA 3, HBD 2, PSA 81.99, QED 0.63
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)=CC1=O)[C@@H](C)c1ccccc1OC
InChIKey: XVOJAMVHTPQUCR-ACHIHNKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated 20 mins before substrate addition by Ellman method
Measurement: IC50 = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 660.94, ALogP 7.39, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC#N)c1
InChIKey: UJBBWPQMJVUYPP-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.48, ALogP 2.01, HBA 5, HBD 2, PSA 99.81, QED 0.75
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(Cl)cc4)CC3)n2c(C)n1
InChIKey: AQHZNVAMLJSYRQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 369.9, ALogP 3.63, HBA 5, HBD 0, PSA 36.67, QED 0.71
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIKey: FXLKAGSPCQYANT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1-mediated epithelial sodium channel activity in human M-1 cells assessed as short circuit current by whole cell electrophysiological transepithelial experiment
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.4, ALogP 5.16, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CCCn1c(=O)c2[nH]c3cccnc3c2n(CCC)c1=O
InChIKey: RAUCYLZBLWPEFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 286.34, ALogP 1.86, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H](C)C3)cc1)C(C)S2(=O)=O
InChIKey: WTJRFDFYOQEAAP-BHWOZTKKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.61, ALogP 4.49, HBA 6, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): COc1cccc2c1OC(c1ccc(OC3CCN(C4CCC4)CC3)cc1)C(C)S2(=O)=O
InChIKey: NCWCOECPJGISBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.59, ALogP 4.39, HBA 6, HBD 0, PSA 65.07, QED 0.66
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)c1
InChIKey: PBXJKVHTYJCPRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.89, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1.[Br-]
InChIKey: ODLGHDZATGHICB-MSZWFKHVSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2CCc2ccccc21
InChIKey: DYANBEYXYZKCOS-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 347.46, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIKey: GYDFTKNRHZMENP-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 349.48, ALogP 2.68, HBA 6, HBD 1, PSA 49.77, QED 0.86