lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of Gi coupled human GPR84 expressed in CHO cells assessed as potentiation of decanoic acid-induced inhibition of forskolin-induced cAMP accumulation by measuring decanoic acid EC50 at 1 uM after 15 mins in presence of [3H]-cAMP by radiometric assay (Rvb = 9.22 to 13.1 uM)
Measurement: EC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): Oc1cccc([C@]23CCC[C@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-YPAWHYETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: RSUMDJRTAFBISX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as reversal of forskolin-evoked cAMP accumulation
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 368.48, ALogP 6.79, HBA 2, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KNBWKJBQDAQARU-KSSCSKLYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 412.53, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: NMZIDFFHGCRAJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 481.68, ALogP 6.23, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIKey: DDWGQGZPYDSYEL-LSDHHAIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in MDCK cells using [3H]-dopamine as substrate after 10 mins by scintillation counting
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 354.36, ALogP 2.72, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde reduction
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 by radiometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): CP(=O)(O)C1=CCNCC1
InChIKey: MFUKVPOVVKKLRQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 161.14, ALogP 0.76, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: BQTAJAHHYFXDDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 444.58, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc[n+]2[O-])cc1
InChIKey: MYAGOYYEDQFEPL-DUXPYHPUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 497.43, ALogP 4.4, HBA 4, HBD 1, PSA 62.52, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: UUYDEYACQFNFMI-VOTSOKGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Assay: Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.59, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: JTJUCUMXKUPFBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 499.44, ALogP 4.36, HBA 5, HBD 2, PSA 68.7, QED 0.48
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: RJAHNHBPWHWZAB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Assay: Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 510.47, ALogP 4.87, HBA 4, HBD 2, PSA 55.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: YPXXSRYKHFAWBF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 460.58, ALogP 3.06, HBA 6, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: ZQBFPGSJRSEUAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.44, ALogP 4.36, HBA 5, HBD 2, PSA 68.7, QED 0.48
Compound (SMILES): O=C(NC[C@H]1C[C@@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: KRMPDMJUDCQCAJ-FGZHOGPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 495.45, ALogP 5.24, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): C1=C2CN3CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CCN8CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@H]87)N5c1ccccc1)[C@H]2C[C@@H]43
InChIKey: VDEOWAISRHKINC-MPCDFULNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 586.78, ALogP 4.63, HBA 6, HBD 0, PSA 31.42, QED 0.45
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
InChIKey: VJSCAPXAYUYCDD-MBOLQDAKSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 616.85, ALogP 4.92, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
InChIKey: FPNPHDMTUDVXEY-ITAXXUCMSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 627.85, ALogP 5.33, HBA 5, HBD 0, PSA 28.18, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CC=C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: FUSIITLPTACWMA-XYRKINJJSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 668.93, ALogP 6.03, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: RATRRVRGHOXNQU-USTOHRNASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 696.98, ALogP 6.81, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CC(=O)OCC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CCOC(C)=O)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: UKZPDTRKIBHQLP-JKBBQUHLSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 760.98, ALogP 4.79, HBA 8, HBD 0, PSA 77.54, QED 0.23
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): C1=C2C[N+]3(Cc4ccccc4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccccc9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
InChIKey: RYIMMAUZEHWVRP-JJDXUFKPSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 769.05, ALogP 8.06, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
InChIKey: MMIPHEFKLSFNNB-MWGLOKQDSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 889.15, ALogP 8.1, HBA 8, HBD 0, PSA 61.86, QED 0.12
Compound (SMILES): Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: PYVYQZKNFYHFNG-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 926.84, ALogP 9.59, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: HCPLJHRNFWGIEM-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 859.04, ALogP 7.88, HBA 8, HBD 0, PSA 111.22, QED 0.08
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
InChIKey: HIKALAMHAXPLDW-RCCNGQCQSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 749.06, ALogP 7.78, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc(OC)c(OC)c%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1OC.[Cl-].[Cl-]
InChIKey: SSDBSZARTBSRRD-KTQKYGKGSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 889.15, ALogP 8, HBA 8, HBD 1, PSA 72.86, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CCC4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1.[Br-].[Br-]
InChIKey: JKQCYYLFNPUCJQ-WZHDNETFSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 859.04, ALogP 7.78, HBA 8, HBD 1, PSA 122.22, QED 0.08
Compound (SMILES): C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: AKEMSLQKCWUTEN-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 644.78, ALogP 7.38, HBA 6, HBD 0, PSA 96.14, QED 0.09
Compound (SMILES): C[N+]12CCC34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
InChIKey: UAMHUVZCGJSLHZ-ICRMOYGQSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 614.83, ALogP 4.36, HBA 4, HBD 2, PSA 46.94, QED 0.39
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zap70 kinase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.27, ALogP 5.63, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cccc[n+]3[O-])cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ORVPEVIDEJOHIY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 454.29, ALogP 5.54, HBA 5, HBD 2, PSA 87.68, QED 0.31
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3c[nH]nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KEZDJRADZYWSSG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 472.71, ALogP 5.14, HBA 6, HBD 3, PSA 102.31, QED 0.37
Compound (SMILES): CN(C)CCCn1cc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
InChIKey: RUCXDAGQSXXFMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of Jnk1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 557.86, ALogP 5.56, HBA 8, HBD 2, PSA 94.69, QED 0.28
Compound (SMILES): Cn1cnc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIKey: GTXFFNURYUQKEA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSKbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.75, ALogP 5.75, HBA 6, HBD 2, PSA 78.56, QED 0.38
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using tyramine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F
InChIKey: BQWUBCRDJPIJAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.34, ALogP 4.11, HBA 5, HBD 3, PSA 87.14, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: QHPKKGUGRGRSGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition at CDK2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.34, ALogP 2.77, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of Gi coupled human GPR84 expressed in CHO cells assessed as potentiation of decanoic acid-induced inhibition of forskolin-induced cAMP accumulation by measuring decanoic acid EC50 at 3 uM after 15 mins in presence of [3H]-cAMP by radiometric assay (Rvb = 9.22 to 13.1 uM)
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O54890
Assay: Inhibition of vitronectin binding to mouse integrin alphaVbeta3 incubated for 1 hr by competitive ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): Oc1cccc([C@]23CCC[C@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-YPAWHYETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: RSUMDJRTAFBISX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as reversal of forskolin-evoked cAMP accumulation
Measurement: EC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 368.48, ALogP 6.79, HBA 2, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KNBWKJBQDAQARU-KSSCSKLYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 412.53, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: NMZIDFFHGCRAJV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 481.68, ALogP 6.23, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant PKCdelta by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): CP(=O)(O)C1=CCNCC1
InChIKey: MFUKVPOVVKKLRQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 161.14, ALogP 0.76, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: JTJUCUMXKUPFBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Assay: Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.44, ALogP 4.36, HBA 5, HBD 2, PSA 68.7, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: YPXXSRYKHFAWBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.58, ALogP 3.06, HBA 6, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): C1=C2CN3CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CCN8CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@H]87)N5c1ccccc1)[C@H]2C[C@@H]43
InChIKey: VDEOWAISRHKINC-MPCDFULNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 586.78, ALogP 4.63, HBA 6, HBD 0, PSA 31.42, QED 0.45
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
InChIKey: VJSCAPXAYUYCDD-MBOLQDAKSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 616.85, ALogP 4.92, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
InChIKey: FPNPHDMTUDVXEY-ITAXXUCMSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 627.85, ALogP 5.33, HBA 5, HBD 0, PSA 28.18, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CC=C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: FUSIITLPTACWMA-XYRKINJJSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 668.93, ALogP 6.03, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: RATRRVRGHOXNQU-USTOHRNASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 696.98, ALogP 6.81, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CC(=O)OCC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CCOC(C)=O)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: UKZPDTRKIBHQLP-JKBBQUHLSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 760.98, ALogP 4.79, HBA 8, HBD 0, PSA 77.54, QED 0.23
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): C1=C2C[N+]3(Cc4ccccc4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccccc9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
InChIKey: RYIMMAUZEHWVRP-JJDXUFKPSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 769.05, ALogP 8.06, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
InChIKey: MMIPHEFKLSFNNB-MWGLOKQDSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 889.15, ALogP 8.1, HBA 8, HBD 0, PSA 61.86, QED 0.12
Compound (SMILES): Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: PYVYQZKNFYHFNG-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 926.84, ALogP 9.59, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: HCPLJHRNFWGIEM-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 859.04, ALogP 7.88, HBA 8, HBD 0, PSA 111.22, QED 0.08
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
InChIKey: HIKALAMHAXPLDW-RCCNGQCQSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 749.06, ALogP 7.78, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc(OC)c(OC)c%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1OC.[Cl-].[Cl-]
InChIKey: SSDBSZARTBSRRD-KTQKYGKGSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 889.15, ALogP 8, HBA 8, HBD 1, PSA 72.86, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CCC4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1.[Br-].[Br-]
InChIKey: JKQCYYLFNPUCJQ-WZHDNETFSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 859.04, ALogP 7.78, HBA 8, HBD 1, PSA 122.22, QED 0.08
Compound (SMILES): C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: AKEMSLQKCWUTEN-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 644.78, ALogP 7.38, HBA 6, HBD 0, PSA 96.14, QED 0.09
Compound (SMILES): C[N+]12CCC34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
InChIKey: UAMHUVZCGJSLHZ-ICRMOYGQSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 614.83, ALogP 4.36, HBA 4, HBD 2, PSA 46.94, QED 0.39
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human Tpl2 by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.27, ALogP 5.63, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3c[nH]nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KEZDJRADZYWSSG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.71, ALogP 5.14, HBA 6, HBD 3, PSA 102.31, QED 0.37
Compound (SMILES): Cn1cnc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIKey: GTXFFNURYUQKEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.75, ALogP 5.75, HBA 6, HBD 2, PSA 78.56, QED 0.38
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57