lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)c1
InChIKey: JMFFPPYXIAJJHS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)c1
InChIKey: PSLZAPBDBBDPPN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(Br)c3)CC2c2cccc3ccccc23)cc1
InChIKey: IRKAGORJCMYCAB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.43, ALogP 5.61, HBA 4, HBD 1, PSA 75.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(I)c3)CC2c2cccc3ccccc23)cc1
InChIKey: JOXOSYLMICYIJG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 553.43, ALogP 5.45, HBA 4, HBD 1, PSA 75.76, QED 0.34
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: BRRWKZSRWJEFEJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)c(C)c1
InChIKey: GKUKGTPBNZYOOU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 455.58, ALogP 5.46, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): Cn1nnc2ccc(C(c3ccc(OS(N)(=O)=O)cc3)n3cncn3)cc21
InChIKey: SMRMFVJXCAYQJF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione as substrate incubated for 1 hr
Measurement: IC50 = 10889.3 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.41, ALogP 0.78, HBA 9, HBD 1, PSA 130.81, QED 0.54
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1
InChIKey: ZKIYEAILMJBDRZ-QLLQDVQFSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human LSD2 using H3K4 peptide as substrate assessed as decrease in H3K4 demethylation after 1 hr by mass spectroscopic analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 455.6, ALogP 4.42, HBA 3, HBD 3, PSA 70.23, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2
InChIKey: SPDQRCUBFSRAFI-DOMZBBRYSA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: Inhibition of PI3KC2gamma (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.86, ALogP 2.86, HBA 7, HBD 0, PSA 63.49, QED 0.73
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl
InChIKey: GEPYBHCJBORHCE-SFHVURJKSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 509.05, ALogP 5.48, HBA 7, HBD 0, PSA 65.55, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1
InChIKey: LBLSLSOENGWIHL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa nuclear extracts by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.48, ALogP 4.08, HBA 6, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1
InChIKey: AXAUXMXVFLCQQK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa nuclear extracts by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.48, ALogP 3.99, HBA 8, HBD 2, PSA 128.97, QED 0.26
Compound (SMILES): c1nc(-c2cn(CC3CO3)nn2)c2cc[nH]c2n1
InChIKey: SGBZXUCHKSJHOS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) after 20 mins by radiometric analysis in presence of [gamma33P]-ATP
Measurement: IC50 = 5624 nM (pChEMBL 5.25)
Descriptors: MW 242.24, ALogP 0.62, HBA 6, HBD 1, PSA 84.81, QED 0.68
Compound (SMILES): c1ccc(-c2nnc3n2-c2ccc(-c4cccnc4)cc2CC3)cc1
InChIKey: IRIDOYGIOXFPNA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in COS7 cells assessed as DHEA level after 3 hrs by EIA assay in presence of 360 nM 17-hydroxypregnenolone
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 324.39, ALogP 4.09, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COC(=O)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: CRQOWDFBJSYIHC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in COS7 cells assessed as DHEA level after 3 hrs by EIA assay in presence of 360 nM 17-hydroxypregnenolone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 2.52, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc([C@](C)(O)C(F)(F)F)c3)cc1CC2
InChIKey: YTLROJLEAFXNIK-SFHVURJKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in COS7 cells assessed as DHEA level after 3 hrs by EIA assay in presence of 360 nM 17-hydroxypregnenolone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.37, ALogP 3.51, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc([C@@](C)(O)C(F)(F)F)c3)cc1CC2
InChIKey: YTLROJLEAFXNIK-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK0499 from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.37, ALogP 3.51, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: CDVZHXHORLPPIL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using 5-FAMTPGPLGL[Dap(DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.87, ALogP 4.7, HBA 11, HBD 2, PSA 111.22, QED 0.21
Compound (SMILES): O=c1[nH]c(N2CCc3ccccc3C2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: XZRWYMNPQAKYJF-VZVVXEKASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IMAP technology (Molecular Devices): A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 uM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 ul of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 505.6, ALogP 2.12, HBA 9, HBD 5, PSA 134.6, QED 0.28
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIKey: FWVSQXVRLKRCRX-CYBMUJFWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction of IL1beta-induced TNFalpha production treated 30 mins before IL1beta stimulation measured after 5 hrs
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.52, ALogP 2.05, HBA 8, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): C[C@@H]1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CN1
InChIKey: RPLNTIISFSQCAJ-ZIAGYGMSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IMAP technology (Molecular Devices): A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 uM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 ul of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 426.55, ALogP 2.44, HBA 8, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC8 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1
InChIKey: PGIVGIFOWOVINL-GOSISDBHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP87
Assay: Competitive inhibition of mouse neutrophil elastase using varying levels of MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by Dixon plot analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.36, ALogP 4.11, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1
InChIKey: IOAQHJLFLCALPO-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Nuetrophil Elastase Acitivty Assay: Various concentrations of the neutrophil elastase inhibitor are incubated with plasma. Subsequently, the enzyme activity is measured using the fluorogenic substrate MeOSuc-Ala-Ala-Pro-Val-AMC (Bachem Cat. No. 1-1270, substrate concentration: 250 uM, pH 7.5, 25 mM TRIS buffer, 250 mM NaCl) in analogous fashion as described for the human neutrophil assay.
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.36, ALogP 4.46, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: WQASVWJQEKONLG-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 460.44, ALogP 4.05, HBA 5, HBD 1, PSA 114.06, QED 0.74
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: YAJWYFPMASPAMM-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.46, ALogP 4.39, HBA 5, HBD 0, PSA 105.27, QED 0.66
Compound (SMILES): CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1CC#N
InChIKey: JBUOECXWCJMBOA-JOCHJYFZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Neutrophil Elastase Assay: Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bachem (Cat. No.: I-1270). All other materials were of the highest grade commercially available. The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5, containing 0.01% BSA. Assay conditions: Test compounds were prediluted in DMSO and subsequently in compound buffer (5% DMSO final). 5 uL of these compound dilutions were mixed with 10 ul Neutrophil elastase (9 ng/ml in assay buffer) in a black 384 well OptiPlate (Perkin Elmer, Cat No.: 6007270) and incubated for 15 min at room temperature. Subsequently 10 uL substrate solution in assay buffer were added (250 uM final concentration) and the plates were incubated for 60 min at room temperature. After inactivation of the enzyme, fluorescence intensities were measured at 380 nm excitation and 460 nm emission wavelengths. Each plate contains wells with a high value control (DMSO+enzyme+substrate) and wells with a low value control (DMSO+inactivated enzyme+substrate). IC50 values were estimated using a sigmoidal concentration response curve with variable slope.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 514.49, ALogP 4.1, HBA 6, HBD 0, PSA 122.34, QED 0.57
Compound (SMILES): CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: RNEGVTLNXUPOAS-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Cytochrome P450 2C9 Inhibition Assay (Diclofenac): The inhibition of cytochrome P450 2C9-isoenzyme catalysed hydroxylation of Diclofenac by the test compound is assayed at 37° C. with human liver microsomes. All assays are carried out on a robotic system in 96 well plates. The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), human liver microsomes (0.1 mg/ml), Diclofenac (10 uM) and the test compound at five different concentrations or no compound (high control) in duplicate (e.g. highest concentration 10-50 uM with subsequent serial 1:4 dilutions). Following a short preincubation period, reactions are started with the cofactor (NADPH, 1 mM) and stopped by cooling the incubation down to 8° C. and subsequently by addition of one volume of acetonitrile.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.5, ALogP 3.92, HBA 6, HBD 1, PSA 127.65, QED 0.64
Compound (SMILES): O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIKey: AFHJQYHRLPMKHU-WEZNYRQKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease assessed as viral protease-mediated deubiquitination using ubiquitinated substrate incubated for 16 to 18 hrs by fluorescence based assay
Measurement: IC50 = 17510 nM (pChEMBL 4.760000228881836)
Descriptors: MW 418.4, ALogP -0.89, HBA 9, HBD 7, PSA 167.91, QED 0.33
Compound (SMILES): O=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: PZFBUIYFAFMDBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO-K1 cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.55, ALogP 6.76, HBA 5, HBD 3, PSA 108.33, QED 0.23
Compound (SMILES): COc1ncc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: IYNZEXDVRAZUPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by alpha screen assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.44, ALogP 2.59, HBA 10, HBD 3, PSA 136.37, QED 0.44
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(O)CC2)nc1
InChIKey: GFGHQEWOLXQMRD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 421.89, ALogP 3.16, HBA 7, HBD 1, PSA 75.66, QED 0.55
Compound (SMILES): O=C(NCCCCNC(=O)c1cccnc1O)c1cc(-c2ccccc2)on1
InChIKey: BZVCZJLQADWIEF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.4, ALogP 2.38, HBA 6, HBD 3, PSA 117.35, QED 0.52
Compound (SMILES): CCn1c(=O)c2c(nc(CCCc3ccccc3)n2CC)n(CC)c1=O
InChIKey: WAXVCRABQNDHDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat brain cortical membranes in presence of 0.1 mM GTP
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 354.45, ALogP 2.59, HBA 6, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(nc(CCc3ccccc3)n2CC)n(CC)c1=O
InChIKey: SNLLZIRPVDAGCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat brain cortical membranes in presence of 0.1 mM GTP
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.43, ALogP 2.2, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): CCn1c(=O)c2c(nc(COc3ccccc3)n2CC)n(CC)c1=O
InChIKey: ODWDXVCOMQAWIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat brain cortical membranes in presence of 0.1 mM GTP
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 342.4, ALogP 2, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
InChIKey: BYONQPGKUFXDPQ-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 396.45, ALogP 3.29, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
InChIKey: HGMBPYABKCFTMP-GDNBJRDFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb (unknown origin)
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 368.39, ALogP 2.51, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: YBIREACTYDYGTB-PGMHBOJBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 471.56, ALogP 5.01, HBA 4, HBD 5, PSA 129.11, QED 0.16
Compound (SMILES): CCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C
InChIKey: ZXJJMJVADDJLMN-MZCHELMPSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 using Ac-Arg-His-Lys (Ac)-Lys (Ac)-AMC substrate incubated for 30 mins by fluorescence assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.58, ALogP 1, HBA 5, HBD 5, PSA 136.63, QED 0.45
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)([O-])O.[Na+]
InChIKey: YSWFDTRXGWWOEH-ILEFDEQDSA-M
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Antagonist activity at human LPA4 receptor expressed in CHO cells assessed as inhibition of LPA-induced Ca2+ mobilization by FURA-2AM dye based fluorescence assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 513.45, ALogP 6.22, HBA 4, HBD 3, PSA 104.06, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)([O-])O.[Na+]
InChIKey: XCUPLWPVEJCIBO-HMEPSURWSA-M
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Antagonist activity at human LPA4 receptor expressed in CHO cells assessed as inhibition of LPA-induced Ca2+ mobilization by FURA-2AM dye based fluorescence assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.41, ALogP 5.66, HBA 4, HBD 3, PSA 104.06, QED 0.09
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: XHJMCIALHJMEBB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P15382
Assay: Activation of human Kv7.1/KCNE1 expressed in CHOK1 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 2.48, HBA 7, HBD 1, PSA 85.81, QED 0.83
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4F)c23)CC1
InChIKey: SDVAHCXGDGYWFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.48, ALogP 3.61, HBA 3, HBD 2, PSA 82.43, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1C
InChIKey: UMBDWDIRLTVPBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 483.57, ALogP 3.74, HBA 4, HBD 3, PSA 111.53, QED 0.41
Compound (SMILES): O=C1CC[C@@]2(CO)[C@@H](O)[C@H](O)[C@H](O)CN12
InChIKey: YZZBTVIUKPMJNE-BUJSFMDZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-galactopyranoside as substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 217.22, ALogP -2.56, HBA 5, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): O=C1CC[C@]2(CO)[C@@H](O)[C@H](O)[C@@H](O)CN12
InChIKey: YZZBTVIUKPMJNE-VHKYIWFCSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-galactopyranoside as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 217.22, ALogP -2.56, HBA 5, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): O=C1CC[C@@]2(CO)[C@@H](O)[C@H](O)[C@@H](O)CN12
InChIKey: YZZBTVIUKPMJNE-DHJWIAQBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-galactopyranoside as substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 217.22, ALogP -2.56, HBA 5, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): Nc1nnc(NCc2c(Cl)cccc2Oc2ccccc2)[nH]1
InChIKey: KRCUOVZXEJFNAE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant LSD1/CoREST (unknown origin) assessed as residual activity for 30 mins to 4 hrs by fluorescence based assay relative to control
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.76, ALogP 3.44, HBA 5, HBD 3, PSA 88.85, QED 0.67
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc(Br)c[nH]2)c[nH]1
InChIKey: KHJREOQCERRAME-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Inhibition of human Kv1.4 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 310.15, ALogP 1.53, HBA 3, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-c2c[nH]nn2)c1
InChIKey: XGBRXPYFGYDEMS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 190.16, ALogP 0.56, HBA 4, HBD 2, PSA 91.76, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2ccccn2)c1
InChIKey: FRYSEKUUHUUJPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 200.2, ALogP 1.84, HBA 3, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): Cn1cc(-c2cc(C(=O)[O-])ccn2)nn1.[K+]
InChIKey: ABSJQZWIHUPKMP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 204.19, ALogP 0.58, HBA 5, HBD 1, PSA 80.9, QED 0.77
Compound (SMILES): CCn1cc(-c2cc(C(=O)[O-])ccn2)nn1.[K+]
InChIKey: ZUWFLMGSVIVFFZ-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 218.22, ALogP 1.06, HBA 5, HBD 1, PSA 80.9, QED 0.83
Compound (SMILES): Cc1cccc(-n2cc(-c3cc(C(=O)[O-])ccn3)nn2)c1.[K+]
InChIKey: NSPVLMIGKVGORM-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.29, ALogP 2.34, HBA 5, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): O=C([O-])c1ccnc(-c2cn(Cc3ccccc3)nn2)c1.[K+]
InChIKey: QNYOPZPDPPRLFT-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.29, ALogP 2.09, HBA 5, HBD 1, PSA 80.9, QED 0.79
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1
InChIKey: WJDRQPCTXDWIML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.28, HBA 5, HBD 1, PSA 80.9, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCOc3ccccc3)nn2)c1
InChIKey: VNWFVBKYDNHUKU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 2.12, HBA 6, HBD 1, PSA 90.13, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: YGVOVZLNPVZTQP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP 1.83, HBA 7, HBD 1, PSA 110.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: MDAYFFXJSSBQNS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: CHWAPSKXJBOBBW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)CC3)nn2)c1
InChIKey: ANQUCAXLTCZJAM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)CC3)nn2)c1
InChIKey: CIUXWFJDEFQEFY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)CC3)nn2)c1
InChIKey: GPIMYLGSSWKBOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.46, ALogP 2.83, HBA 6, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): CC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: ZWYZYIJWJJUCJE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.28, ALogP 0.44, HBA 6, HBD 1, PSA 101.21, QED 0.88
Compound (SMILES): CCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: FTSVVHXKAPPORY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.31, ALogP 0.83, HBA 6, HBD 1, PSA 101.21, QED 0.9
Compound (SMILES): CCCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: XJLJBXJAYCZGEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 315.33, ALogP 1.22, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: AKIJYXIFELZBKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.35, ALogP 1.74, HBA 6, HBD 1, PSA 101.21, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: DMRXEVDQPBLDBC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.38, ALogP 1.66, HBA 6, HBD 1, PSA 101.21, QED 0.74
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: GJHLWPKIIBGQEY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.4, ALogP 2.05, HBA 6, HBD 1, PSA 101.21, QED 0.71
Compound (SMILES): CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: NCIQRMKKGHHIDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: UDLIRBRLDRLGEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.05, HBA 6, HBD 1, PSA 101.21, QED 0.73
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: BMDGMELYSLPYAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.69
Compound (SMILES): CC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: RKFMLROPRMKHBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 1.22, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: SFOATAVNXFFWRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: AAMPETJUYUYVFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: RRHMCXISRVRNJZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: XDRMOUAMHZHFIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.46, ALogP 2.83, HBA 6, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(-c2cn([C@@H]3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-MRXNPFEDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn([C@H]3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-INIZCTEOSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)(O)O
InChIKey: ZHWWGWUYVZSXFU-RNTRHVQYSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Antagonist activity at human LPA4 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization by Fura-2 AM probe-based fluorometric analysis
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 485.4, ALogP 5.44, HBA 4, HBD 3, PSA 104.06, QED 0.08
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: SZMJVTADHFNAIS-BJMVGYQFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(OC)c(OC)c(OC)c1)C2
InChIKey: UCKGKYGVMDYOAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by isothermal calorimetry assay
Measurement: Kd = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.5, ALogP 1.86, HBA 8, HBD 1, PSA 109.55, QED 0.67
Compound (SMILES): Brc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MLPGCAWHLVVATJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 427.39, ALogP 4.2, HBA 3, HBD 2, PSA 34.3, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
InChIKey: XZUUIMQQOCYISH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.47, ALogP 5.01, HBA 3, HBD 1, PSA 25.51, QED 0.48
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC)nc21
InChIKey: AROSNBZOCSWNQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 352.44, ALogP 2.75, HBA 6, HBD 1, PSA 67.98, QED 0.77
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NCCCOC)nc21
InChIKey: LGLQLJMRIVMMGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.52, ALogP 3.16, HBA 7, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC(=O)OCCOC)nc21
InChIKey: AMBVAEZRBLSCSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.5, ALogP 2.9, HBA 8, HBD 1, PSA 103.51, QED 0.54
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC(=O)NCCOC)nc21
InChIKey: CFNPJFCYTRTKMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.52, ALogP 2.48, HBA 7, HBD 2, PSA 106.31, QED 0.52
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nccs3)nc21
InChIKey: IICNZQXMUDVBGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.53, ALogP 3.91, HBA 8, HBD 1, PSA 80.87, QED 0.51
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)cs3)nc21
InChIKey: CWWMMHMWBHQHTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 435.56, ALogP 4.22, HBA 8, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3ncc(C)s3)nc21
InChIKey: CVJSZBHQUCDKPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.56, ALogP 4.22, HBA 8, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C)s3)nc21
InChIKey: IHSTUTBJVPZZHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.58, ALogP 4.53, HBA 8, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): CCn1nc(Nc2nc3c(cc(C(=O)N(C4CC4)C4CC4)n3CC)c3c2ncn3C)cc1C
InChIKey: AURRZUHEFHUFLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 446.56, ALogP 3.98, HBA 8, HBD 1, PSA 85.8, QED 0.46
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)nn3C)nc21
InChIKey: BIAKCAIUXMWBPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.53, ALogP 3.5, HBA 8, HBD 1, PSA 85.8, QED 0.5
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)[nH]n3)nc21
InChIKey: QBMBKEGWVSJZNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 418.51, ALogP 3.49, HBA 7, HBD 2, PSA 96.66, QED 0.5
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIKey: KMUOWVJTLAOVPK-PZJWPPBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by by patchXpress method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 463.58, ALogP 3.23, HBA 7, HBD 0, PSA 81.62, QED 0.56
Compound (SMILES): COC(C)c1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIKey: SMBLEJLXWSIGJX-JEWJRUSMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.6, ALogP 3.8, HBA 7, HBD 0, PSA 81.62, QED 0.54
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(N(C)C)cc5)c4F)c23)CC1
InChIKey: YPXWUKLQAUBCPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 592.68, ALogP 4.93, HBA 5, HBD 3, PSA 114.77, QED 0.26
Compound (SMILES): C[C@@H](Oc1nc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1
InChIKey: BOAKEOMCZWRBDF-RDDDGLTNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.36, ALogP 2.83, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1
InChIKey: MQEBEQHUWNEFHX-ZYHUDNBSSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase (unknown origin) by enzymatic assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 342.42, ALogP 2.6, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1
InChIKey: KTRYUWPHTHSFQT-ZYHUDNBSSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase (unknown origin) by enzymatic assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.42, ALogP 2.6, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): C[C@@H](Oc1nc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1
InChIKey: UVAKITWUHZQGNR-NXEZZACHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase (unknown origin) by enzymatic assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.41, ALogP 2, HBA 7, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3ncsc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc1OC
InChIKey: OTUKQYFHRKKGEI-DGCLKSJQSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase (unknown origin) by enzymatic assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 399.47, ALogP 3.28, HBA 7, HBD 1, PSA 82.57, QED 0.68
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)O1
InChIKey: MKTGBKHCRFUALQ-RFAUZJTJSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase (unknown origin) by enzymatic assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 344.4, ALogP 2.57, HBA 7, HBD 1, PSA 78.27, QED 0.79
Compound (SMILES): C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2
InChIKey: SPDQRCUBFSRAFI-DOMZBBRYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Competitive inhibition of VPS34 (unknown origin) incubated for 15 mins in presence of ATP by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.86, ALogP 2.86, HBA 7, HBD 0, PSA 63.49, QED 0.73
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl
InChIKey: GEPYBHCJBORHCE-SFHVURJKSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged EP300 (A1040 to G1161 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.05, ALogP 5.48, HBA 7, HBD 0, PSA 65.55, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1
InChIKey: LBLSLSOENGWIHL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa nuclear extracts by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.48, ALogP 4.08, HBA 6, HBD 2, PSA 85.83, QED 0.49