lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO.Cl
InChIKey: RJNRORZRFGUAKL-ADMBVFOFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.37, ALogP -0.45, HBA 7, HBD 2, PSA 80.62, QED 0.62
Compound (SMILES): CS(=O)(=O)O.Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: VFPOVCXWKBYDNF-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YLXIPWWIOISBDD-FVGYRXGTSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): C=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl
InChIKey: ZTGMHFIGNYXMJV-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 16944.1 nM (pChEMBL 4.769999980926514)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC1(C)[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
InChIKey: KLFSEZJCLYBFKQ-WXYNYTDUSA-N
Target: AmpC (SINGLE PROTEIN), Escherichia coli
UniProt: Q83TT7
Assay: Inhibition of Escherichia coli ATCC 25922 AmpC
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 518.49, ALogP -1.41, HBA 14, HBD 5, PSA 235.97, QED 0.09
Compound (SMILES): CS(=O)(=O)O.S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: ZASHKPXYYPYQRI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.47, ALogP 5.07, HBA 3, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1.Cl
InChIKey: YFCUZWYIPBUQBD-ZOWNYOTGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.85, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): Cn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: QWLNINWUBHHOLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Displacement of 20 nM [3H]GSK304649 from Human immunodeficiency virus 1 integrase by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.37, ALogP 1.09, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
InChIKey: AQTITSBNGSVQNZ-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.34, ALogP 2.28, HBA 5, HBD 2, PSA 68.87, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-].[Na+]
InChIKey: HJHVQCXHVMGZNC-JCJNLNMISA-M
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): COc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: CECJUHKZSOSOJJ-SNVBAGLBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG47
Assay: Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.52, ALogP 2.95, HBA 7, HBD 2, PSA 93.35, QED 0.66
Compound (SMILES): Cl.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZQAWQVWCKYGMNE-CVIBNLPVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(O)c2C1.Cl
InChIKey: FKUVCCNCUAFKAH-UTONKHPSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: DKGOFBARSQSLOW-BTJKTKAUSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 26854.5 nM (pChEMBL 4.570000171661377)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.Cl
InChIKey: YEQGKAOSYSXEPU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.89, ALogP 3.36, HBA 6, HBD 1, PSA 74.02, QED 0.6
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl
InChIKey: CXGURXWCQYHDIR-ULPVBNQHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O
InChIKey: HSRMHXWCTRFVHK-NYYWCZLTSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.19, ALogP 3.21, HBA 6, HBD 3, PSA 110.78, QED 0.22
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1.Cl
InChIKey: MKMYPTLXLWOUSO-NFQNBQCWSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIKey: ZZJYIKPMDIWRSN-TZBSWOFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Non-selective inhibitory activity was determined against 5-hydroxytryptamine 7 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1ccnc2c(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)cc3)cccc12
InChIKey: BLPUCTSDPCUHQQ-NEAWWFDSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal His6-tagged human TNKS2 (946 to 1162 amino acid residues) after 60 mins by autoparsylation assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 423.47, ALogP 4.11, HBA 4, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): Cl.Fc1ccc(CN(C2=NCCN2)c2c(Cl)cccc2Cl)cc1
InChIKey: IXKVFIDYPJXJSS-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 27.63, QED 0.91
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LGZYEDZSPHLISU-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 371.4, ALogP 0.09, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(F)cc1
InChIKey: DIGWWZCEDODOMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.36, ALogP 3.77, HBA 3, HBD 1, PSA 51.46, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1
InChIKey: KYWCWBXGRWWINE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.42, ALogP 2.35, HBA 5, HBD 2, PSA 93.21, QED 0.66
Compound (SMILES): O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: WDRYRZXSPDWGEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.16, ALogP 4.09, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl
InChIKey: GIYXAJPCNFJEHY-NTISSMGPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cl.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIKey: VYGQXRZAHIZHQV-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.42, ALogP 4.79, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): Br.CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: SJXJEAQVHBGSDL-BTQNPOSSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(OC4CCCCC4)c4ccccc4n3)CC2)cc1
InChIKey: FJNFVCAHHFNREI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 510.66, ALogP 4.42, HBA 7, HBD 0, PSA 84.86, QED 0.47
Compound (SMILES): Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1
InChIKey: XFALPSLJIHVRKE-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by luciferase reporter gene assay
Measurement: Ki < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 370.34, ALogP 1.4, HBA 8, HBD 1, PSA 106.26, QED 0.74
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIKey: AJMJJYUKTZBJKQ-UHFFFAOYSA-P
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 512.79, ALogP 7.73, HBA 2, HBD 2, PSA 59.8, QED 0.13
Compound (SMILES): C[C@]12CC[C@@H](O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-YROQGIJISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1
InChIKey: WLWIHRXVYJONEJ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.55, ALogP 3.38, HBA 9, HBD 2, PSA 124.44, QED 0.34
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1
InChIKey: WRKPZSMRWPJJDH-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.61, ALogP 4.53, HBA 8, HBD 1, PSA 76.88, QED 0.34
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RDTKUZXIHMTSJO-UEIGIMKUSA-M
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.49, ALogP 5.11, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1.Cl
InChIKey: VQAAEWMEVIOHTJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1
InChIKey: CSKDFZIMJXRJGH-VWLPUNTISA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 376.33, ALogP 2.4, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): Cl.O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: ZNRYCIVTNLZOGI-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: GMDFJIJNFIKGNV-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.38, ALogP 2.77, HBA 3, HBD 1, PSA 41.03, QED 0.93
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl
InChIKey: JXBBWYGMTNAYNM-UHFFFAOYSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)[O-])cc2)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+]
InChIKey: VCUDBCPCDKEAKO-GLCFPVLVSA-K
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.26, ALogP 2.63, HBA 8, HBD 4, PSA 178.97, QED 0.31
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccc(N=C=S)cc1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: UWMHXIDTSXFMCR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 556.71, ALogP 5.91, HBA 6, HBD 0, PSA 56.22, QED 0.18
Compound (SMILES): Cl.NC(=O)c1ccc(OCC(O)CN2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: MQOXWHKUQOFFJW-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 33807.8 nM (pChEMBL 4.46999979019165)
Descriptors: MW 370.42, ALogP 2.45, HBA 4, HBD 2, PSA 75.79, QED 0.79
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccc(F)cc3)SCC4)sc2c1
InChIKey: XVMHQSDMKWQNBK-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.6, ALogP 4.67, HBA 8, HBD 1, PSA 76.88, QED 0.33
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SCC2
InChIKey: RHUJMHOIQBDFQR-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.64, ALogP 4.54, HBA 9, HBD 1, PSA 86.11, QED 0.31
Compound (SMILES): CC(C)NC[C@@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-RFVHGSKJSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21.Cl
InChIKey: VVDXNJRUNJMYOZ-DHXVBOOMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: XGDFITZJGKUSDK-FPFZOWOXSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.[Na+]
InChIKey: JCNPYMDDOUQTBK-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.O=C(O)/C=C\C(=O)O
InChIKey: ZOJYCXMLLOMXGF-BTJKTKAUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.39, ALogP 1.93, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIKey: OEQHKNWFXHBJIT-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 401.5, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl.Cl
InChIKey: JTQJFSQQHGPLOX-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.48, ALogP 2.53, HBA 5, HBD 1, PSA 55.89, QED 0.88
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3Cc3ccccc3)SCC4)sc2c1
InChIKey: VBUSMYOJWTVVPF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 480.64, ALogP 4.59, HBA 8, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): C(=C\c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DERZBLKQOCDDDZ-RAXLEYEMSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.52, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-MHZLTWQESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChIKey: CPFJLLXFNPCTDW-XLMMQIPYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.44, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc([O-])c([O-])nc12.[Na+].[Na+]
InChIKey: SVJKYIUJRJEABK-UHFFFAOYSA-L
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-ZKKXXTDSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CC(=O)N1N=C(c2cc3c(Br)cccc3oc2=O)CC1c1ccc(O)cc1
InChIKey: HLMDFDICHJSNAA-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.25, ALogP 3.96, HBA 5, HBD 1, PSA 83.11, QED 0.63
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(CC3CC3)C2=O)CC1
InChIKey: NKZJSHCNJFDLTG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.52, ALogP 3.76, HBA 4, HBD 0, PSA 37.71, QED 0.79
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(CC(F)(F)F)C2=O)CC1
InChIKey: MSGAWMMCGSGKOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 409.45, ALogP 3.91, HBA 4, HBD 0, PSA 37.71, QED 0.77
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ncco3)nc2c1
InChIKey: KGUAJOIDQISJTF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 438.33, ALogP 4.99, HBA 5, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): Cc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: WPRVNTRKFSNNGT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.41, ALogP 6.37, HBA 3, HBD 1, PSA 24.92, QED 0.35
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: MKHIWRPHVPOJRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21
InChIKey: AXOOPBWOJVOGHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.179 nM (pChEMBL 9.75)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(Cl)c21
InChIKey: UWMMCCDYCWFBFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.312 nM (pChEMBL 9.510000228881836)
Descriptors: MW 453.95, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(Cl)c21
InChIKey: JPZJTCUPRQKHCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 467.97, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): O=C1C(=O)N(Cc2c(F)cc(-c3ccccc3)cc2F)c2ccc(OC(F)(F)F)cc21
InChIKey: ZDZFMSNETHKDID-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.33, ALogP 5.26, HBA 3, HBD 0, PSA 46.61, QED 0.42
Compound (SMILES): O=C1C(=O)N(Cc2ccc3c(c2)OCO3)c2ccc(OC(F)(F)F)cc21
InChIKey: JVBQEWCNVMAYJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 365.26, ALogP 3.04, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): N#Cc1cccc(N2CCc3nc(-c4ccccn4)oc3C2)c1
InChIKey: JSWQCBISSDFLDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 302.34, ALogP 3.17, HBA 5, HBD 0, PSA 65.95, QED 0.73
Compound (SMILES): CCCCCCCCn1cc(CN2CCN(C)CC2)c2cc(-c3cccc(C)c3)ccc21
InChIKey: REUJZSJBNLZWRB-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.67, ALogP 6.72, HBA 3, HBD 0, PSA 11.41, QED 0.33
Compound (SMILES): CCCCCCCCn1cc(CN2CCOCC2)c2cc(-c3cccc(C)c3)ccc21
InChIKey: WBYNRAKSMBJLNM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 418.63, ALogP 6.81, HBA 3, HBD 0, PSA 17.4, QED 0.34
Compound (SMILES): N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: WPFXHVHQELNYAY-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 429.45, ALogP 2.87, HBA 5, HBD 1, PSA 75.35, QED 0.69
Compound (SMILES): N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: BPEYRVMEDMVKIU-XMMPIXPASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 2883 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.55, ALogP 3.52, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): CNC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: NNGIJAIMKCFFRP-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.93, ALogP 2.34, HBA 5, HBD 2, PSA 77.15, QED 0.65
Compound (SMILES): CN(C)C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: PEIVQINSXIEBQD-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.95, ALogP 2.68, HBA 5, HBD 1, PSA 68.36, QED 0.66
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(C(F)(F)F)C(F)(F)F
InChIKey: KYFXOCZNTKCWTE-IEPWSMHYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 494.49, ALogP 7.15, HBA 2, HBD 2, PSA 40.46, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: QEMUNPYCULMNPI-CTMVVQSOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 14421.15 nM (pChEMBL 4.841000080108643)
Descriptors: MW 494.49, ALogP 7.06, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2ccncc2)CC1
InChIKey: CFHDMDVEMQLPNZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 408.38, ALogP 3.41, HBA 4, HBD 2, PSA 83.56, QED 0.81
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2ccc(Cl)nc2)CC1
InChIKey: PYAOQYAMUPHLJZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 442.83, ALogP 4.06, HBA 4, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)N1CCC2(CC1)CN(c1ccccc1)C(=O)O2
InChIKey: DYYWGBGGQGPOAP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.51, ALogP 4.23, HBA 6, HBD 1, PSA 87.66, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3c(C)nc(N)nc3n([C@H]3CC[C@H](O)CC3)c2=O)cn1
InChIKey: FICWXAPOGIEJJR-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 382.42, ALogP 1.62, HBA 9, HBD 2, PSA 129.04, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc3c(C)nc(N)nc3n(C3CCOCC3)c2=O)cn1
InChIKey: HGBAUBFPJYKLQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.4, ALogP 1.8, HBA 8, HBD 1, PSA 108.81, QED 0.75
Compound (SMILES): CC(NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1
InChIKey: YTKKDDPGXMBSNV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.62, ALogP 4.12, HBA 6, HBD 3, PSA 93.36, QED 0.38
Compound (SMILES): CCC(NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1
InChIKey: BGKRQXRINOKEMF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.64, ALogP 4.51, HBA 6, HBD 3, PSA 93.36, QED 0.35
Compound (SMILES): CCN(CC)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: MEXAIEAJJBGPIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.52, ALogP 3.42, HBA 6, HBD 2, PSA 93.25, QED 0.64
Compound (SMILES): NC(=O)c1c(NC(=O)Cn2cc(CN3CCC3)c(C(F)(F)F)n2)sc2c1CCCC2
InChIKey: CFTGBZNNRAGCKX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.48, ALogP 2.79, HBA 6, HBD 2, PSA 93.25, QED 0.72
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)OC(C)(C)C)cc2)Cc2ccccc2)c1
InChIKey: UNCKCLWHKSWYEP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 564.71, ALogP 4.01, HBA 9, HBD 0, PSA 102.56, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(C[Si](C)(C)C)nn2)CCCCC1
InChIKey: ZMXVFQQEYSIUTL-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 493.68
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(C34CC5CC(CC(C5)C3)C4)nn2)CCCCC1
InChIKey: PLFRHQJOEZNBAR-OUXIBTGWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 541.69, ALogP 4.34, HBA 6, HBD 3, PSA 92.07, QED 0.44
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc4[nH]ncc34)nc3c2cnn3C)c1
InChIKey: YKEGMKBGSDKZQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 371.4, ALogP 3.66, HBA 7, HBD 2, PSA 93.54, QED 0.5
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc4[nH]nc(N)c34)nc3c2cnn3C)c1
InChIKey: XAGXYSPGVNPOPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.42, ALogP 3.24, HBA 8, HBD 3, PSA 119.56, QED 0.43
Compound (SMILES): CC1(C)CCc2c(-c3ccco3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: BNUQRBLZFCEYSG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 463.61, ALogP 4.76, HBA 8, HBD 1, PSA 76.31, QED 0.46
Compound (SMILES): CC1(C)CCc2c(-c3ccoc3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: DIQPQAKBMJIODR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 463.61, ALogP 4.76, HBA 8, HBD 1, PSA 76.31, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C#N)c3)CC2)ncc1Br
InChIKey: JEJPESDHSKQOHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 503.4, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C#N)c3)CC2)n1
InChIKey: QVRNTYAPNFTIDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.51, ALogP 4.71, HBA 7, HBD 1, PSA 97.86, QED 0.63
Compound (SMILES): OC(c1cnc(C2CCN(c3ccccc3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: WRHGEZLFLKFVRQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 410.38, ALogP 4.84, HBA 4, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): OC(c1cnc(C2CCN(c3cccc(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: HZCRLFRRIDQNJK-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 428.37, ALogP 4.98, HBA 4, HBD 1, PSA 36.36, QED 0.7
Compound (SMILES): O=C(c1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1)N1CCOCC1
InChIKey: KJRJFCYUWPYYSW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 573.72, ALogP 3.83, HBA 9, HBD 2, PSA 100.05, QED 0.31
Compound (SMILES): COC(COc1ccccc1)CN(C)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: NOZLAVWBFKCRQL-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.66, ALogP 5.35, HBA 7, HBD 0, PSA 50.72, QED 0.32
Compound (SMILES): c1ccc(OCC2CN(C3CCN(c4ncnc5scc(-c6ccccc6)c45)CC3)CCO2)cc1
InChIKey: XJTOBADWRJTNBB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.64, ALogP 5.11, HBA 7, HBD 0, PSA 50.72, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(N)cc1
InChIKey: MHXFCHRVPMHKBV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 514.58, ALogP 4.44, HBA 9, HBD 1, PSA 108.39, QED 0.28
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3C[C@@H](C)O[C@@H](C)C3)nn12
InChIKey: VBTFBORYPIRSJL-KDURUIRLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 493.6, ALogP 4.92, HBA 8, HBD 0, PSA 82.37, QED 0.41
Compound (SMILES): CCCc1c(-c2nc(N3CCCC3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: NBXLBDCDGRUOCF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.63, ALogP 4.62, HBA 10, HBD 0, PSA 98.23, QED 0.3
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cn3ccnc23)cc1
InChIKey: CNGRDQUSESKDGD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 287.33, ALogP 3.53, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): c1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: LWJMCULJBXAFKP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 372.43, ALogP 3.37, HBA 7, HBD 1, PSA 67.58, QED 0.59
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5ccc(F)cc54)C3)n2C)s1
InChIKey: AEUDDHALUDWNEZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.64, ALogP 4.77, HBA 7, HBD 0, PSA 46.84, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(C)(C)C)cc2)C3)n1C
InChIKey: BIJSJQXDPUAQLO-UADZTWIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.69, ALogP 5.97, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CN3C(=O)CNS3(=O)=O)c2)n1
InChIKey: GUHKNYBIEWYMJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha by surface plasmon resonance assay
Measurement: Kd = 564 nM (pChEMBL 6.25)
Descriptors: MW 517.01, ALogP 3.64, HBA 6, HBD 3, PSA 125.43, QED 0.48