lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: UPTJWSNQGUAZJA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant histamine H4 receptor-RGS4 fusion protein expressed in Sf9 cells coexpressing Galphai2 and G-beta-1-gamma-2 by steady-state GTPase activity assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 375.48, ALogP 3.21, HBA 3, HBD 4, PSA 93.66, QED 0.28
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
InChIKey: GMEWMQLWXBFPOI-ZJZDTXIUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Agonist activity at recombinant gastrin releasing peptide receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1117.32
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: MSSRKTSVXGKBDH-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3ncc(CO)s3)n2)c1
InChIKey: XZSYGIPHRZNQNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.4, ALogP 3.45, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1
InChIKey: PEGXADGTBNRSGV-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 3, PSA 100.03, QED 0.59
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Oc1ccccc1
InChIKey: MIQFBVNMSNEFFS-VAWYXSNFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 260.31, ALogP 3.07, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: SILANKVZJSUJHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.52, ALogP 5.16, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1nccs1
InChIKey: SGQYOPBUMICDBU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant histamine H4 receptor-RGS4 fusion protein expressed in Sf9 cells coexpressing Galphai2 and G-beta-1-gamma-2 by steady-state GTPase activity assay
Measurement: EC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 382.49, ALogP 2.66, HBA 5, HBD 4, PSA 106.55, QED 0.27
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nccs3)n2)c1
InChIKey: GVWNNKNAVOPJNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: QPSIQVQZGHKFDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 352.34, ALogP 4.37, HBA 6, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): Oc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: LDMSFYNGFVTKRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 338.31, ALogP 4.07, HBA 6, HBD 2, PSA 70.93, QED 0.75
Compound (SMILES): COc1cc(Nc2nccc(-c3nccs3)n2)cc(OC)c1
InChIKey: GQUIEPYFROOKLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 314.37, ALogP 3.36, HBA 7, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nccc(-c3nccs3)n2)c1
InChIKey: NYGKSLDYPFTJBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3ncc(C)s3)n2)c1
InChIKey: LZQTVVQZQUWSAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(CO)cs3)n2)c1
InChIKey: UPRPVDAEXQKBSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 312.4, ALogP 3.45, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): CC(CC(=O)NC(=N)NCCCc1c[nH]cn1)c1cccs1
InChIKey: MCAARVUCNCRTPF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant histamine H4 receptor-RGS4 fusion protein expressed in Sf9 cells coexpressing Galphai2 and G-beta-1-gamma-2 by steady-state GTPase activity assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 319.43, ALogP 2.24, HBA 4, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCc1ccccc1
InChIKey: PUDXEVBPMISDEU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 299.38, ALogP 1.62, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12
InChIKey: ZUDXFBWDXVNRKF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.32, ALogP 4.77, HBA 1, HBD 2, PSA 48.65, QED 0.43
Compound (SMILES): FC(F)(F)c1nc2ccc(SSc3ccc4nc(C(F)(F)F)[nH]c4c3)cc2[nH]1
InChIKey: BJIWXWHVTJMLCI-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.39, ALogP 6.28, HBA 4, HBD 2, PSA 57.36, QED 0.29
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KVPALVACWJUWHG-XYEHWOGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 338.45, ALogP 3.64, HBA 3, HBD 3, PSA 60.69, QED 0.78
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIKey: QMEABTMHWZQTND-AKJWSFQKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 5.22, HBA 4, HBD 2, PSA 62.58, QED 0.57
Compound (SMILES): Oc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChIKey: FCSJSKBERJLLHH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.62, ALogP 7.19, HBA 7, HBD 1, PSA 46.01, QED 0.23
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of human alpha2 adrenoceptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CC[C@@]12CC[C@](O)(C#CC)C[C@H]1CCc1cc(O)ccc12
InChIKey: YTKAYWYQPDHXNV-NSISKUIASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 296.41, ALogP 3.71, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: LMAFSLWCXOQARP-ATZDWAIDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 284.4, ALogP 3.54, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(N)Cc1ccc2ccccc2c1
InChIKey: UPQSZFKXKRKCGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 185.27, ALogP 2.73, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1
InChIKey: KUUCRERQLRLCSS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor expressed in HEK cells assessed as inhibition of C5a-induced [35S]GTPgammaS binding
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 476.55, ALogP 5.29, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1
InChIKey: PLWQDUUWXYBUQS-MHWRWJLKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.37, ALogP 2.72, HBA 4, HBD 3, PSA 65.88, QED 0.46
Compound (SMILES): c1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIKey: FXMPPQGQNSTUGE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 3.18, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=N\O
InChIKey: CVOUSAVHMDXCKG-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Positive modulation of SK3 in HEK293 cells in presence of Ca2+ by patch-clamp method
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 231.04, ALogP 2.12, HBA 3, HBD 2, PSA 61.69, QED 0.53
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2F)cc1
InChIKey: NHSFDMDEDPAKNH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 388.34, ALogP 6.05, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
InChIKey: OEYXETAXVXPYMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.35, ALogP 1.56, HBA 6, HBD 2, PSA 96.28, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIKey: NNFDQABYXZBKRK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.37, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
InChIKey: VPNXKXUNASBBLU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.4, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): OB(O)c1ccc(-c2ccccc2)cc1
InChIKey: XPEIJWZLPWNNOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 198.03
Compound (SMILES): CCCCCCCCCc1ccc(B(O)O)cc1
InChIKey: VONVJOGSLHAKOX-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed in HEK293 cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.17
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: CERLGXAGGNYXLC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
InChIKey: BAFKRPOFIYPKBQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.06, ALogP 6.67, HBA 4, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCCCC1)N(C)C
InChIKey: BVDJUTIKRAZUNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-HNCPQSOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)n1cccc1)N(C)C.O=C(O)C(=O)O
InChIKey: QAQXYJBFWBNCFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Br.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN(C)C)cc2)nc1
InChIKey: HGQJZVBLNLRJSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.57, ALogP 2.68, HBA 8, HBD 1, PSA 105.67, QED 0.41
Compound (SMILES): CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)COOC3)nc1
InChIKey: BRMDMXBOOXVKCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.31, HBA 8, HBD 1, PSA 111.66, QED 0.57
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: HOWZJLASEFUNIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 459.59, ALogP 4.96, HBA 6, HBD 1, PSA 83.18, QED 0.46
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: SZMMDBAEOIFVNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: YYFWUVQKYICWEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: XWZNKQSARMNAJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: FNIWYWIHLOTVQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.01, ALogP 3.47, HBA 5, HBD 1, PSA 78.41, QED 0.63
Compound (SMILES): Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: DLJKUEGEDDMTMQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1epsilon transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 303.34, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: ZYKHMDFAAIQNQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 519.47, ALogP 3.58, HBA 5, HBD 1, PSA 78.41, QED 0.57
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIKey: GVLDTEKPXVTOGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: ZCFZBUNCKXEBAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: GIWVDIDTRYDGRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.04, ALogP 5.93, HBA 5, HBD 2, PSA 73.37, QED 0.39
Compound (SMILES): COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: XGFRRYAZOMJDQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.41, ALogP 2.92, HBA 7, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): N#Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: LQQPWBQKAOPXPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 = 324.85 nM (pChEMBL 6.489999771118164)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cccc2ccccc12
InChIKey: ZAMUQCLCZMDPSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatocytes in presence of 10% fetal bovine serum
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 377.39, ALogP 5.14, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccncc1
InChIKey: WXCYFVSQEDOICZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatocytes in presence of 10% fetal bovine serum
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 328.31, ALogP 3.38, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIKey: ZSGSJOKPFNUESJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatocytes in presence of 10% fetal bovine serum
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.43, ALogP 4.56, HBA 6, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccccc2F)cc1O
InChIKey: ZMWQCDQOVIPVCU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.41, ALogP 5.18, HBA 4, HBD 2, PSA 67.37, QED 0.48
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
InChIKey: ICLAYQQKWJGHBV-XJZMHMBSSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of TNFalpha release incubated for 20 hrs by ELISA
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1446.12
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: CQMWNSQCEMHNIW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 406.49, ALogP 2.05, HBA 8, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): NC(N)=NOCC[C@H](N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-VKHMYHEASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 176.18, ALogP -2.01, HBA 4, HBD 4, PSA 136.95, QED 0.17
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): COC1CCN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)CC1
InChIKey: JENSDTKXNVHSSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 473.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 421.51, ALogP 2.91, HBA 8, HBD 1, PSA 98.06, QED 0.68
Compound (SMILES): COc1cc(CSc2nc3ccc(OC)cc3[nH]2)cc(OC)c1
InChIKey: WXFIODYGMHZQAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.41, ALogP 3.88, HBA 5, HBD 1, PSA 56.37, QED 0.7
Compound (SMILES): COc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1
InChIKey: WSFARKDYYPRFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.42, ALogP 5.02, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-ZFWWWQNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from rat synaptosomal DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: MGQRODBGBVCRHA-FZMZJTMJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from human cloned DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.38, ALogP 2.3, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: XCOOHOIRZJLJRQ-WFASDCNBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.41, ALogP 2.17, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: DBDIPFBJGDKNIO-FZMZJTMJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from rat synaptosomal DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.38, ALogP 1.45, HBA 3, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1cccs1
InChIKey: ASCGGWXVCATSKL-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from human cloned DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 5539 nM (pChEMBL 5.260000228881836)
Descriptors: MW 298.41, ALogP 2.51, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: UPTJWSNQGUAZJA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.48, ALogP 3.21, HBA 3, HBD 4, PSA 93.66, QED 0.28
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
InChIKey: GMEWMQLWXBFPOI-ZJZDTXIUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Agonist activity at recombinant neuromedin B receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1117.32
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: MSSRKTSVXGKBDH-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1
InChIKey: PEGXADGTBNRSGV-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 3, PSA 100.03, QED 0.59
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: SILANKVZJSUJHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.52, ALogP 5.16, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12
InChIKey: ZUDXFBWDXVNRKF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.32, ALogP 4.77, HBA 1, HBD 2, PSA 48.65, QED 0.43
Compound (SMILES): FC(F)(F)c1nc2ccc(SSc3ccc4nc(C(F)(F)F)[nH]c4c3)cc2[nH]1
InChIKey: BJIWXWHVTJMLCI-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.39, ALogP 6.28, HBA 4, HBD 2, PSA 57.36, QED 0.29
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KVPALVACWJUWHG-XYEHWOGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 338.45, ALogP 3.64, HBA 3, HBD 3, PSA 60.69, QED 0.78
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIKey: QMEABTMHWZQTND-AKJWSFQKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 443.59, ALogP 5.22, HBA 4, HBD 2, PSA 62.58, QED 0.57
Compound (SMILES): Oc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChIKey: FCSJSKBERJLLHH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.62, ALogP 7.19, HBA 7, HBD 1, PSA 46.01, QED 0.23
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CC[C@@]12CC[C@](O)(C#CC)C[C@H]1CCc1cc(O)ccc12
InChIKey: YTKAYWYQPDHXNV-NSISKUIASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 296.41, ALogP 3.71, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: LMAFSLWCXOQARP-ATZDWAIDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 284.4, ALogP 3.54, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(N)Cc1ccc2ccccc2c1
InChIKey: UPQSZFKXKRKCGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 185.27, ALogP 2.73, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1
InChIKey: PLWQDUUWXYBUQS-MHWRWJLKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.37, ALogP 2.72, HBA 4, HBD 3, PSA 65.88, QED 0.46
Compound (SMILES): c1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIKey: FXMPPQGQNSTUGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.28, ALogP 3.18, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coactivator assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2F)cc1
InChIKey: NHSFDMDEDPAKNH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.34, ALogP 6.05, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
InChIKey: OEYXETAXVXPYMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 298.35, ALogP 1.56, HBA 6, HBD 2, PSA 96.28, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIKey: NNFDQABYXZBKRK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 312.37, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
InChIKey: VPNXKXUNASBBLU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.4, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): OB(O)c1ccc(-c2ccccc2)cc1
InChIKey: XPEIJWZLPWNNOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.03
Compound (SMILES): CCCCCCCCCc1ccc(B(O)O)cc1
InChIKey: VONVJOGSLHAKOX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 248.17
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: CERLGXAGGNYXLC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66