lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIKey: ODVUAHLXSDZCOK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.41, ALogP 2.7, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): COc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: XMFWHLZTTUUQHL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by fluorogenic substrate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.33, ALogP 2.79, HBA 5, HBD 1, PSA 55.24, QED 0.68
Compound (SMILES): CCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1
InChIKey: RRXQHLQCQYPPMF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by fluorogenic substrate assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.36, ALogP 2.69, HBA 3, HBD 2, PSA 89.62, QED 0.65
Compound (SMILES): COC(=O)c1ccc(CSc2nc(O)c3c(-c4cccs4)csc3n2)o1
InChIKey: HLLDDDNIWYZZJY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 4.8, HBA 9, HBD 1, PSA 85.45, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1
InChIKey: VNLYWXSBBWPODL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.3, ALogP 3.42, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1
InChIKey: MZWKUYWUBBRDEQ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 254.26, ALogP 3.85, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3F)n2)cc1
InChIKey: DANKTKKLNXAGKW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 270.26, ALogP 3.55, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): COc1ccccc1-c1noc(-c2ccccc2)n1
InChIKey: QCTWQSIGJANDRV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccccc1-c1noc(-c2ccncc2)n1
InChIKey: POMSYFVYQLTSBL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): c1coc(-c2nc(-c3ccncc3)no2)c1
InChIKey: FEDNOYAGHHUWBI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): O=C1NC(=O)C2C3c4ccccc4C(c4ccccc43)C12
InChIKey: IWCDJJOTDGAXEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 2.17, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1
InChIKey: YBMGNDPBARCLFT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Activity at human EAAT1 expressed in HEK293 cells assessed as inhibition of Glu-induced fluorescent response by FLIPR membrane potential blue assay
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 422.48, ALogP 5.06, HBA 5, HBD 1, PSA 85.34, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: AKOSAZUQCGCWJD-IWDGFTLQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.46, ALogP 1.02, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): Oc1cccc(CNCCC=C(c2ccccc2)c2ccccc2)c1
InChIKey: OXXMHBHCRXLDSD-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.44, ALogP 5, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): COc1ccc(CNCCC=C(c2ccccc2)c2ccccc2)cc1O
InChIKey: WEZXNINTRZYZHE-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 359.47, ALogP 5.01, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): Oc1ccccc1CNCCC(c1ccccc1)c1ccccc1
InChIKey: ZMXFPFXKJCTLTM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): Oc1cccc(CNCCC(c2ccccc2)c2ccccc2)c1
InChIKey: KPMRPOZRUMKOJS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccnc1
InChIKey: BPSSRMKDODSXFM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.39, ALogP 3.29, HBA 5, HBD 1, PSA 89, QED 0.9
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl
InChIKey: UWJVRSIGHHSDSJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 411.34, ALogP 7.21, HBA 3, HBD 2, PSA 53.6, QED 0.37
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ACWHBXMNFZBKMU-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release by TR-FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 574.76, ALogP 1.67, HBA 10, HBD 4, PSA 143.65, QED 0.26
Compound (SMILES): COc1ccc(C(OCCNCc2ccccc2O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: ANIYXLFRLIXJHK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 499.61, ALogP 5.52, HBA 6, HBD 2, PSA 69.18, QED 0.2
Compound (SMILES): COc1ccc(C(OCCNCc2cccc(O)c2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: XUSDGUGFYGXGBU-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 499.61, ALogP 5.52, HBA 6, HBD 2, PSA 69.18, QED 0.2
Compound (SMILES): COc1ccc(C(OCCNCc2ccc(OC)c(O)c2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: ABXMUSSRHPUIJT-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 529.63, ALogP 5.52, HBA 7, HBD 2, PSA 78.41, QED 0.17
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: MCVFKNHXPZRVBQ-VLIAUNLRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 338.41, ALogP 2.74, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1
InChIKey: YMPQFKRHAIWZFT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.31, ALogP 2.59, HBA 8, HBD 1, PSA 124.57, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
InChIKey: XZQMGGFIVXLGME-PTSROERVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 29.26 nM (pChEMBL 7.53000020980835)
Descriptors: MW 496.61, ALogP 3.91, HBA 5, HBD 3, PSA 82.03, QED 0.51
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1
InChIKey: FMKJJNOFXVDHKH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 overexpressing BT474 (breast carcinoma) cell line proliferation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 562.67, ALogP 4.7, HBA 9, HBD 2, PSA 111.03, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: QVNZBDLTUKCPGJ-SHQCIBLASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 476.58, ALogP 3.43, HBA 6, HBD 3, PSA 117.78, QED 0.34
Compound (SMILES): CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
InChIKey: OKGGBPZMSDNNFA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.86, ALogP 5.66, HBA 3, HBD 2, PSA 36.95, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O
InChIKey: RXDALBZNGVATNY-CWLIKTDRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: MBMQEIFVQACCCH-QBODLPLBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.37, ALogP 3.58, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIKey: MNNXRVSQOABRRP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 598.13, ALogP 6, HBA 9, HBD 2, PSA 106.1, QED 0.18
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
InChIKey: DGHHQBMTXTWTJV-BQAIUKQQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RXAAVLURIXEENO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 344.39, ALogP 0.95, HBA 4, HBD 2, PSA 106.33, QED 0.84
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: VFGXLFIRGCNKSK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 490.63, ALogP 2.9, HBA 8, HBD 2, PSA 124.15, QED 0.3
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2
InChIKey: KFVUFODCZDRVSS-XGBBNYNSSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) by DAS-ELISA
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.46, ALogP 4.44, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc23)c1
InChIKey: WLLKPDBSPXZCTG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 overexpressing BT474 (breast carcinoma) cell line proliferation
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 438.55, ALogP 3.15, HBA 7, HBD 2, PSA 93.21, QED 0.35
Compound (SMILES): Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O
InChIKey: QHDIXGPUTSAIJX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.6, ALogP 0.13, HBA 10, HBD 3, PSA 172.39, QED 0.3
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: SPEQBPSZWOMRLO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 overexpressing BT474 (breast carcinoma) cell line proliferation
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 466.97, ALogP 3.96, HBA 7, HBD 2, PSA 93.21, QED 0.41
Compound (SMILES): NC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
InChIKey: ITADELAVAWJACR-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.51, ALogP 1.54, HBA 7, HBD 4, PSA 156.27, QED 0.45
Compound (SMILES): Cn1c(NN)nc2ccccc2c1=O
InChIKey: BQDOAXFBKRUNTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 21160 nM (pChEMBL 4.670000076293945)
Descriptors: MW 190.21, ALogP 0.22, HBA 5, HBD 2, PSA 72.94, QED 0.5
Compound (SMILES): Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
InChIKey: ANUSOIHIIPAHJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.17, ALogP 4.56, HBA 3, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): c1ccc(SSc2ccccc2)cc1
InChIKey: GUUVPOWQJOLRAS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.35, ALogP 4.49, HBA 2, HBD 0, PSA 0, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: NIXIHSCMKWWEOU-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 353.44, ALogP 3.25, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: WIUDGBCTJVXBCM-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422.53, ALogP 2.87, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
InChIKey: RFAXLXKIAKIUDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 kinase domain (300 to 591) (unknown origin) assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42, MBP, and mixture of ATP and [32P]-gamma-ATP addition measured after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 6.2, HBA 4, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3cccc4ccccc34)[nH]c2n1
InChIKey: LAYLTVRTYJGALT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.34, ALogP 5.79, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): COc1cc(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc(OC)c1OC
InChIKey: RAHJYUHWGCMOFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 484.35, ALogP 4.66, HBA 7, HBD 3, PSA 107.31, QED 0.35
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PQKHESYTSKMWFP-WZJCLRDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 27.78 nM (pChEMBL 7.559999942779541)
Descriptors: MW 454.52, ALogP 1.17, HBA 7, HBD 3, PSA 108.33, QED 0.45
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccn1
InChIKey: NHRWXABMYGAAGY-HFPFUKKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccnc1
InChIKey: SMFXJVGXBWOXKN-FSTJURTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccnc1
InChIKey: SMFXJVGXBWOXKN-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-FSTJURTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): Br.CCC(NC(C)=N)c1ccccc1
InChIKey: LSKRHRPOJIIEGL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in LPS treated human THP1 cell homogenate assessed as conversion of L-[2,3-3H]arginine to L-[2,3-3H]citrulline pre-incubated 1 hr before LPS challenge by whole cell assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 176.26, ALogP 2.72, HBA 1, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-YSAQZOOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-XAWVUDGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1
InChIKey: WDQOOADNNFTBPT-YSAQZOOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1
InChIKey: WDQOOADNNFTBPT-XAWVUDGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NZZSASYPSJNFGL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 348.36, ALogP 2.43, HBA 6, HBD 1, PSA 111.68, QED 0.5
Compound (SMILES): O=C(OCC(=O)N(CC1CCCO1)c1nc(-c2ccc(Br)cc2)cs1)c1ccc([N+](=O)[O-])o1
InChIKey: ZLVANECEZQYXPE-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H1 by real time monitoring assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 536.36, ALogP 4.44, HBA 9, HBD 0, PSA 125.01, QED 0.24
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1
InChIKey: JPHBARUGZJTJNG-ZUPNAIMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1
InChIKey: JPHBARUGZJTJNG-ZHRQHTTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-CXAGYDPISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: MNTZTXLUYBQSMI-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, 500 nM HDAC8 enzyme or 600 nM HDAC1 enzyme, 200 μM Flur de lys p53 peptide substrate for HDAC8 enzyme or 500 μM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore (symbol). The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).The analytical software, Prism 3.0 has been used to generate IC50 from a series of data.
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 321.38, ALogP 2.88, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: DCKNNFTZFHMFSY-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of radioligand from EP2 receptor
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 537.37, ALogP 6.07, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: QTMBBULSCLIQGT-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of radioligand from EP2 receptor
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-FYYLOGMGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 608.1, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: OEUQPIPNLAICFE-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 528.57, ALogP 6.1, HBA 7, HBD 1, PSA 92.59, QED 0.3
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: QDPMNNPASKMUCE-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 421.88, ALogP 3.85, HBA 4, HBD 1, PSA 76.23, QED 0.65
Compound (SMILES): COC(=O)[C@](C)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: ATLBWTISZKGUSO-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.91, ALogP 3.94, HBA 4, HBD 1, PSA 76.23, QED 0.65
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BUJFSGHBPYJFOP-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 449.93, ALogP 4.47, HBA 4, HBD 1, PSA 76.23, QED 0.47
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1
InChIKey: XFCBZLRZOYZTSH-GIPWTMENSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.87, ALogP 3.99, HBA 4, HBD 1, PSA 76.23, QED 0.62
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Br)c1
InChIKey: HTTQXFNNULAJHM-GIPWTMENSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.77, ALogP 4.61, HBA 4, HBD 1, PSA 76.23, QED 0.53
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccnc1
InChIKey: WWRWMFVFGCQTFC-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.65
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccn1
InChIKey: TWQMTZMVDLJNNX-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.65
Compound (SMILES): CN(C)c1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIKey: IPFQNBHHJCPINI-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 474.95, ALogP 4.28, HBA 6, HBD 1, PSA 92.09, QED 0.46
Compound (SMILES): Cc1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIKey: QZUURSVVTAUZTJ-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 445.9, ALogP 4.52, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCNCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: MWTCMQXTURNBFI-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 537.67, ALogP 3.94, HBA 9, HBD 3, PSA 122.8, QED 0.3
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(C(C)=O)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: PXOJXTKZVIEYLV-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 579.71, ALogP 4.2, HBA 9, HBD 2, PSA 131.08, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: IWSFWGQTDDJZPR-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 609.74, ALogP 4.81, HBA 10, HBD 2, PSA 140.31, QED 0.27
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(C(=O)N(C)C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: FHQQNAHMJMQUKJ-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 608.75, ALogP 4.33, HBA 9, HBD 2, PSA 134.32, QED 0.29
Compound (SMILES): COCCCN1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: JHZWEYCWMPNVEC-DIVCQZSQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 609.78, ALogP 4.69, HBA 10, HBD 2, PSA 123.24, QED 0.22
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: BJSZKHZJEOKFJO-DIVCQZSQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 591.76, ALogP 5.06, HBA 9, HBD 2, PSA 114.01, QED 0.26
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1
InChIKey: VKXYLXZLODSKCD-QZTJIDSGSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WUCULNIWKNLKMF-IPQOISQHSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 500.83, ALogP 5.64, HBA 4, HBD 1, PSA 76.23, QED 0.47
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: YJSNRRWHVBEGIG-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.39, ALogP 4.99, HBA 4, HBD 1, PSA 76.23, QED 0.55
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1Cl
InChIKey: GVGFPQNEINNGIL-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.39, ALogP 4.99, HBA 4, HBD 1, PSA 76.23, QED 0.55
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1OC
InChIKey: GYQVWNOSYMGCOY-FATZIPQQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 461.97, ALogP 4.34, HBA 5, HBD 1, PSA 85.46, QED 0.57
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)nc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: QUJZEJMHCCGRNR-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.51
Compound (SMILES): CNC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: OESYIXZKTVZBJV-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.89, ALogP 3.42, HBA 3, HBD 2, PSA 79.03, QED 0.68
Compound (SMILES): CN(C)C(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: ULNCPHZNOMRNFX-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.92, ALogP 3.76, HBA 3, HBD 1, PSA 70.24, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)[C@](F)(c1nnco1)[C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: OUYZAPGHALHUNN-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.88, ALogP 4.22, HBA 5, HBD 1, PSA 88.85, QED 0.52
Compound (SMILES): CN(C)c1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIKey: LIBSEWDVSYHTJA-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.95, ALogP 4.28, HBA 6, HBD 1, PSA 92.09, QED 0.46
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCCC3
InChIKey: XBEYMPQYMQFLBW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 387.4, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3cccnc3)CC2)cc1)C(F)(F)F
InChIKey: FLRYWTWLHWACRP-GRWTVWFQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.49, ALogP 5.18, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): COC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: KPQLWJWAGXJIST-GTJPDFRWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 470.35, ALogP 4.89, HBA 4, HBD 1, PSA 76.23, QED 0.55
Compound (SMILES): COC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(F)c1
InChIKey: TUWUXPOHUVIUKC-GTJPDFRWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 453.89, ALogP 4.38, HBA 4, HBD 1, PSA 76.23, QED 0.59
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(OC)c1
InChIKey: MBYSDJHWBSSHJB-GTJPDFRWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.9, ALogP 3.86, HBA 5, HBD 1, PSA 85.46, QED 0.6
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: MTRFPHKOVNDQRZ-GIPWTMENSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.32, ALogP 4.5, HBA 4, HBD 1, PSA 76.23, QED 0.59
Compound (SMILES): Cc1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIKey: QGRVHWHTSMJVAO-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.9, ALogP 4.52, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)[C@](F)(c1nnc(C2CC2)o1)[C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: FDPTZOBGHHQMTN-FATZIPQQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 471.94, ALogP 5.09, HBA 5, HBD 1, PSA 88.85, QED 0.44
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1
InChIKey: WOSHLTWGKJOHON-VROINQGHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 467.7, ALogP 3.78, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: DYLJVOXRWLXDIG-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Antagonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as inhibition of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 587.08, ALogP 5.77, HBA 7, HBD 2, PSA 115.57, QED 0.28
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: ZQUSYVORYNBGLG-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Inhibition of NTS1 receptor (unknown origin)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)o1
InChIKey: UNPQYPMTWSIZRR-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]CXCL1 from CXCR2 receptor in human PMN assessed as myeloperoxidase release
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 415.52, ALogP 4.4, HBA 8, HBD 3, PSA 103.52, QED 0.49
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: QPFHUUXBBCZCOF-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]CXCL1 from CXCR2 receptor in human PMN assessed as myeloperoxidase release
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.55, ALogP 4.79, HBA 8, HBD 3, PSA 103.52, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(ccn2C)c1
InChIKey: NBYYGODJBZAJJF-WOJBJXKFSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.48, ALogP 2.86, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2occc2c1
InChIKey: KNSUADXKFTZSIZ-RTBURBONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 3.12, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2
InChIKey: BSAYMXGAHRLDCA-RTBURBONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.45, ALogP 2.31, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): C[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F
InChIKey: HQYLURGLNKLOQJ-XHDPSFHLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as induction of inward current
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.35, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: FRHDZWLQTMKUPC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by virtual HTS assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.5, ALogP 4.7, HBA 7, HBD 3, PSA 117.39, QED 0.18
Compound (SMILES): CNc1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIKey: SPSMUNLXZBAXDD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 5.14, HBA 5, HBD 2, PSA 49.84, QED 0.54