lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)cc1N1CCCC1=O
InChIKey: SRBGRAFJLREODI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 20210 nM (pChEMBL 4.690000057220459)
Descriptors: MW 454.92, ALogP 3.87, HBA 8, HBD 2, PSA 115.49, QED 0.55
Compound (SMILES): COc1ccc2cc(S(=O)(=O)Cc3ccc(OC(C)=O)cc3)oc2c1
InChIKey: LYVCSJINZARCLP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 expressed in Escherichia coli BL21(DE3) using Ac-Arg-His-Lys-[Lys-(Ac)]-AMC substrate
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 360.39, ALogP 3.34, HBA 6, HBD 0, PSA 82.81, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)c1OC
InChIKey: IFNGVEQYOCEYBH-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 541.57, ALogP 2.98, HBA 10, HBD 4, PSA 165.05, QED 0.25
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: AOFDLXVBRYIAGS-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 494.64, ALogP 5.33, HBA 7, HBD 1, PSA 97.56, QED 0.32
Compound (SMILES): Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(N[S+]([O-])C(C)C)c3F)c2c1
InChIKey: FMSNEHPREQTYLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) incubated for 1 hr by ELISA based luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.42, ALogP 3.86, HBA 4, HBD 2, PSA 80.84, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4CCN(c5ccc(F)cc5)C4=O)cc3)ccnc2cc1OCCCCCCC(=O)NO
InChIKey: BLMPKINHBQAHPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 630.67, ALogP 6, HBA 8, HBD 3, PSA 139.32, QED 0.07
Compound (SMILES): CC(=O)N1CCN(CCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: JPLRZNRCLASIAA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2178 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.49, ALogP 3.45, HBA 4, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CCC(CC)c1cc(C)nn2c(-c3sc4ccc(F)cc4c3C)c(C)nc12
InChIKey: KLEWJNWOSJPOGF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of human recombinant CRF1 in HEK cell line incubated for 2 hrs by MicroBeta scintillation counter method
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 381.52, ALogP 6.58, HBA 4, HBD 0, PSA 30.19, QED 0.4
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3N)c2C)c1
InChIKey: NWDIEYIGZGXXJY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.49, ALogP 3.72, HBA 7, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): CCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-AOTNVCFOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CC(C)c1c(-c2cnn(C3CCN(C(=O)CCl)CC3)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: UFTLGLOWZBFFND-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.9, ALogP 2.28, HBA 7, HBD 1, PSA 112.08, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N-]C(=O)CCCCC3CCSS3)cc2)cc1.[Na+]
InChIKey: RNDSYJOBGICVGK-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 569.7, ALogP 6.39, HBA 7, HBD 1, PSA 81.06, QED 0.24
Compound (SMILES): C[C@]12Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]1C[C@@H](OC(=O)c1ccc(C#N)cc1)C[C@H]2OC(=O)c1ccc(C#N)cc1
InChIKey: CNOKDSBMZBPMBW-UNBVXKHDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 56310 nM (pChEMBL 4.25)
Descriptors: MW 603.59, ALogP 4.49, HBA 11, HBD 1, PSA 172.74, QED 0.32
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: SYDGNBFTGGKQQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.32, ALogP 4.85, HBA 7, HBD 1, PSA 84.84, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3ccccc3)cs2)CC1
InChIKey: DJQIJPJQJNZLSF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 6397 nM (pChEMBL 5.190000057220459)
Descriptors: MW 572.71, ALogP 5.21, HBA 7, HBD 2, PSA 129.14, QED 0.37
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccccc3)cc2)n1
InChIKey: RAJZEQSIULHTBW-LAUBAEHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as effect on intracellular 2-HG level incubated for 48 hrs by LC/MS/MS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.5, ALogP 5.3, HBA 5, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): CC1CN(CCN2c3ccccc3Sc3ccccc32)CCO1
InChIKey: OECARLWSJJMVFX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2994 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.47, ALogP 4.01, HBA 4, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): COCC(NC(=O)C1CCOCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: ZTUXPKUNPNABDT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.49, ALogP 1.53, HBA 9, HBD 2, PSA 145.58, QED 0.43
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)N(c3ccc(C(=O)O)c(O)c3)C3CCCC3)cc2)cc(C)c1Cl
InChIKey: CNSPAUQLEFAAPR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labelled BAK BH3 peptide to 6His-MBP tagged recombinant human MCL-1 (172 to 327 residues) expressed in Escherichia coli assessed as inhibition constant by fluorescence polarization competition assay
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 516.02, ALogP 6.29, HBA 5, HBD 2, PSA 104.14, QED 0.38
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4Cl)cs3)cs2)cc(OC)c1
InChIKey: AEAFALBSVDOECI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 8.074 nM (pChEMBL 8.09000015258789)
Descriptors: MW 429.95, ALogP 6.35, HBA 7, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCN(C)C)c2C)c1
InChIKey: XIRSIGXLFLHAQR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 481.6, ALogP 4.08, HBA 8, HBD 1, PSA 90.74, QED 0.49
Compound (SMILES): CCCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: WLAOFEXUHCVHAH-QEDSVCCZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.53, ALogP 5.67, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): C[C@]12C[C@@H](CCCc3ccccc3)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XOUYDGCJGQYAQJ-NEKODSHDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 50234.26 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.59, ALogP 6.34, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1C(N)=O
InChIKey: CGVVKONHMWIJNC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 601.11, ALogP 5.96, HBA 8, HBD 3, PSA 133.39, QED 0.23
Compound (SMILES): [Br-].[Br-].c1ccc(/C(=C(/c2ccccc2)c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIKey: XTAZANKSCKXKIU-CZONAQFWSA-L
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to C-terminal His6-tagged human Alpha-synuclein fibrils (1 to 97 residues) expressed in Escherichia coli assessed as dissociation constant by chromatography method
Measurement: Kd = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 883.07, ALogP 13.68, HBA 0, HBD 0, PSA 0, QED 0.08
Compound (SMILES): Clc1cc(OCc2nnc3sc(Cc4ccccc4)nn23)c(Cl)cc1OCc1nnc2sc(Cc3ccccc3)nn12
InChIKey: IGQBWWZEXATRFR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of 6his tagged West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using Pyr-RTKR-AMC as substrate assessed as substrate cleavage preincubated for 30 mins followed by substrate addition by fluorescence spectrophotometric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 635.56, ALogP 6.33, HBA 12, HBD 0, PSA 104.62, QED 0.17
Compound (SMILES): Cc1cccc(Cc2cc(C)n(C[C@H]3C[C@@H]3C#N)c(=O)c2)c1
InChIKey: AQDXOXTYCRPSFT-QZTJIDSGSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 3.22, HBA 3, HBD 0, PSA 45.79, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc2c(c1)N(CCN1CCOCC1)c1ccccc1S2
InChIKey: HRQZVNZVEFNLOR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 4.64, HBA 4, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CC[C@@H](/C=C/C(=O)N1CCc2ccccc21)NC(=O)C1(C)CCOCC1
InChIKey: HKSAQYQFICXXJS-IJDCCNJMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 356.47, ALogP 2.84, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CN(C)CCCNC(=O)c1cc2cc(Nc3nccc(-c4cccnc4)n3)ccc2[nH]1
InChIKey: MVURTVYPVLYLSO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to Nur77 ligand binding domain (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 415.5, ALogP 3.45, HBA 6, HBD 3, PSA 98.83, QED 0.38
Compound (SMILES): O=C(NNc1ccccc1)c1n[nH]c2ccccc12
InChIKey: OZCZVHTWLRKBSU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate by methylene blue dye based spectrometric method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 252.28, ALogP 2.32, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(F)cc3)o2)ccc1O
InChIKey: NHZQTQJHVKGWNO-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 0.284 nM (pChEMBL 9.550000190734863)
Descriptors: MW 312.3, ALogP 3.76, HBA 5, HBD 1, PSA 68.38, QED 0.79
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1
InChIKey: CBSHTIMELHWIPR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.57, ALogP 3.49, HBA 6, HBD 1, PSA 79.84, QED 0.48
Compound (SMILES): CNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIKey: RANGWCKAMHCPHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 313.4, ALogP 3.48, HBA 2, HBD 1, PSA 27.63, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccc3ccccc3c2)C1
InChIKey: PODWOVPWRPULPI-XXBNENTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteosome beta5c subunit using Suc-LLVY-AMC as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 508.58, ALogP 4.91, HBA 5, HBD 2, PSA 92.67, QED 0.41
Compound (SMILES): CSCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.O=C(O)C(=O)O
InChIKey: PBFPLETVCMXFBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 399.56, ALogP 4.6, HBA 7, HBD 0, PSA 59.98, QED 0.54
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3ccco3)cc2n1Cc1ccccc1
InChIKey: MZCNVUHWAQXJPS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.48, ALogP 4.61, HBA 6, HBD 2, PSA 81.9, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: NXMVDCUVCHPNFZ-YYZLBNHFSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain by ELISA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1771.06
Compound (SMILES): COc1cc(F)cc2c(N3CCN(c4ccccc4OC4CC4)CC3)c(C#N)nnc12
InChIKey: WSCDYSHYBXAGGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.46, ALogP 3.52, HBA 7, HBD 0, PSA 74.51, QED 0.63
Compound (SMILES): CCc1c(-c2cccc(Cl)c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: PHIYZCWUKWCAAB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 324.81, ALogP 4.92, HBA 3, HBD 2, PSA 59.14, QED 0.72
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)CC1)C(=O)O)C(=O)O
InChIKey: DJJKSFUENZMMGK-MKJGCKHTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 24.71 nM (pChEMBL 7.610000133514404)
Descriptors: MW 978.07, ALogP -1.33, HBA 14, HBD 11, PSA 365.19, QED 0.05
Compound (SMILES): COc1ccc(-c2cnc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)s2)cc1
InChIKey: LBYUKUIOYGHLJO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 475.49, ALogP 3.07, HBA 7, HBD 4, PSA 120.78, QED 0.29
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)cc(-c2ccncc2)n1
InChIKey: HITUMGOREHGTCV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 using S6-peptide as substrate as substrate preincubated for 10 mins followed by 33P-labeled ATP addition and measured after 20 mins by Micro-Beta counter analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.42, ALogP 4.67, HBA 7, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3cccc(F)c3)CC2)cc1
InChIKey: BRIUKMCNEFULFQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 420.46, ALogP 2.21, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): Oc1cc(-c2ncc3c(N4CCCC5(CCO5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1
InChIKey: WPBKOEMZXRETQS-VIZGZJEGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged KRAS G12D mutant (unknown origin) using biotinylated KRPep-2d as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 609.62, ALogP 5.68, HBA 8, HBD 1, PSA 83.84, QED 0.29
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCN(C)CC5)cn4c3Nc3ccc(F)cc3)cc12
InChIKey: ZYMJGLGGKWELPX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 456.53, ALogP 4.22, HBA 7, HBD 2, PSA 77.38, QED 0.42
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OC)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: KIUPVNMVKISNAG-DSBQABJBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 500.61, ALogP 4.83, HBA 6, HBD 1, PSA 71.47, QED 0.53
Compound (SMILES): CN(c1ncnc2[nH]ncc12)C1COCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIKey: LMCHCHNJCUKHKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.33, ALogP 2.44, HBA 7, HBD 2, PSA 99.27, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIKey: HRNNGONZVJUBCF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 592.06, ALogP 6.2, HBA 5, HBD 2, PSA 74.49, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: ROFWDABZAQFUBL-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK1 expressed in Escherichia coli BL21(DE3) assessed as amount of cysteine produced using O-acetyl-L-serine as substrate incubated for 12 mins by acid-ninhydrin based spectrophotometric assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 351.16, ALogP 3.5, HBA 3, HBD 4, PSA 98.66, QED 0.68
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIKey: XJEHLIUKUZZTOF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 632.81, ALogP 4.84, HBA 10, HBD 1, PSA 125.04, QED 0.16
Compound (SMILES): Cc1nc2cc(-c3cc(C=O)ccc3Oc3ccc(F)cc3F)ccc2[nH]c1=O
InChIKey: NVVAEXMRHAYJHT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2514 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.36, ALogP 4.78, HBA 4, HBD 1, PSA 72.05, QED 0.51
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WBRDFWVUFXXXKI-AEFDYNLKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 928.97 nM (pChEMBL 6.03000020980835)
Descriptors: MW 419.52, ALogP 5.38, HBA 4, HBD 0, PSA 77.28, QED 0.49
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cn(C)nn5)ccc4n3)cn2)CC1
InChIKey: BFTGXVFAOCBNQR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.55, ALogP 2.96, HBA 11, HBD 1, PSA 111.7, QED 0.46
Compound (SMILES): O=C1c2scc(-c3cccnc3)c2CCN1Cc1ccccc1
InChIKey: BILZDALSAHEWCC-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.42, ALogP 4.01, HBA 3, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C(CCCc1ccc(I)cc1)NCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
InChIKey: OFSJPZMJFIILMS-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human albumin
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 776.58, ALogP 5.76, HBA 8, HBD 5, PSA 171.49, QED 0.07
Compound (SMILES): Cc1noc2c1-c1ccnc(N)c1C(c1ccc(Cl)cc1)=NC2
InChIKey: IIRKIVCLTXICLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human Raji cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 324.77, ALogP 3.63, HBA 5, HBD 1, PSA 77.3, QED 0.74
Compound (SMILES): COc1ccc2nc(Cl)c(C3CC(c4ccc(C)cc4)=NN3c3nc(C)c(C(=O)Nc4ccccc4)s3)cc2c1
InChIKey: WUJAMNFPUYJZFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 42.52 nM (pChEMBL 7.369999885559082)
Descriptors: MW 568.1, ALogP 7.58, HBA 7, HBD 1, PSA 79.71, QED 0.21
Compound (SMILES): CCCCN1CC2Cc3c([nH]c4ccccc34)C(c3ccc4c(c3)OCO4)N2C1=O
InChIKey: YEVMOSXCMFTRMH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 403.48, ALogP 4.45, HBA 3, HBD 1, PSA 57.8, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: FVERXBXRMODPCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 586.58, ALogP 5.02, HBA 8, HBD 2, PSA 142.61, QED 0.24
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1
InChIKey: YUVXDRGIWJVKCP-UCQKPKSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 491.59, ALogP 5.37, HBA 6, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2OC
InChIKey: XJXDTLCWUFYVIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 467.57, ALogP 5.94, HBA 6, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): O=C1CCc2cc(OCCN3CCC[C@@H]3c3cccc(F)c3)ccc2N1
InChIKey: ZHGIASFMHGIOQA-HXUWFJFHSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length human ALDH1A3 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 354.43, ALogP 3.93, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)O)c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)O)cc(OCCOc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(OCCOc6cc(OS(=O)(=O)[O-])cc7oc(-c8ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c8)c(OS(=O)(=O)[O-])c(=O)c67)c5c(=O)c4OS(=O)(=O)[O-])ccc3OS(=O)(=O)[O-])c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[NaH]
InChIKey: IFEXYZXEVCTAKO-UHFFFAOYSA-E
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human coagulation factor XIIIa
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1839.49
Compound (SMILES): Cc1cccc(CN2C(C)CCCC2c2cc3cc(F)ccc3[nH]2)c1
InChIKey: GQOMLCGNFQKYCS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor (unknown origin)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 336.45, ALogP 5.73, HBA 1, HBD 1, PSA 19.03, QED 0.65
Compound (SMILES): CN1CCC(Nc2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
InChIKey: MYEWDTXJRJVTDW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 495.41, ALogP 5.34, HBA 7, HBD 2, PSA 75.08, QED 0.39
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)CO)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: HCIGGQHRGYIFPE-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 563.65, ALogP 7.6, HBA 8, HBD 1, PSA 104.18, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)CC1
InChIKey: NIVRVOZNYYXNJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 419.55, ALogP 2.52, HBA 7, HBD 1, PSA 97.19, QED 0.77
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Cl)cc4[nH]cc-3c2=O)cc1
InChIKey: LVMSZSVYUVIMDR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.75, ALogP 3.48, HBA 4, HBD 1, PSA 59.91, QED 0.61
Compound (SMILES): COc1ccccc1-n1cc(C#N)c2ncnc(N3CCN(Cc4ccccc4)CC3)c21
InChIKey: ORLUZZMIGGWQRW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 424.51, ALogP 3.62, HBA 7, HBD 0, PSA 70.21, QED 0.49
Compound (SMILES): O=C(Nn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIKey: YPVCBABCFLLSLU-LVWGJNHUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 529.8, ALogP 6.16, HBA 6, HBD 1, PSA 89.53, QED 0.25
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: DRUJOKCPVUXITN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 622.82, ALogP 4.96, HBA 7, HBD 2, PSA 102.18, QED 0.13
Compound (SMILES): O=C(CNc1cc(F)cc(Cl)c1)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: OZNJUCROAHDWJX-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.86, ALogP 3.27, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): C[C@@H]1[C@@H]2Cc3cc(I)c(O)cc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: QNODZGKKBDKGDM-XWRIVVANSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 433.33, ALogP 4.72, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): Fc1ccc(OC[C@@H]2CN(Cc3ccc4[nH]cnc4c3)CCO2)cc1F
InChIKey: MSYCGACUZCZLFO-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.38, ALogP 3.12, HBA 4, HBD 1, PSA 50.38, QED 0.76
Compound (SMILES): CC1=CC=CN2C(CC(C)C)C(c3ccc(P(=O)(O)O)o3)=NC12
InChIKey: YFFXPMIMAPNWFQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.33, ALogP 2.4, HBA 4, HBD 2, PSA 86.27, QED 0.82
Compound (SMILES): O=C(Nc1cncc(-c2cccc(F)c2F)c1)c1ccnc(NC(=O)C2CCC(F)(F)C2)c1
InChIKey: JAZBHABYAFZEPR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.42, ALogP 5.05, HBA 4, HBD 2, PSA 83.98, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCN(C)Cc1cccc(O)c1
InChIKey: UUIKIDGBOLXMJP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 72310 nM (pChEMBL 4.139999866485596)
Descriptors: MW 352.43, ALogP 3.69, HBA 5, HBD 1, PSA 54.7, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)NC(=O)CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12
InChIKey: UVDBYZAAJDHUNC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 513.67, ALogP 4.42, HBA 8, HBD 1, PSA 98.13, QED 0.29
Compound (SMILES): COC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc1-c1cn(C)c2ccccc12
InChIKey: RKOUWTODJFUNPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 25 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 486.58, ALogP 3.93, HBA 9, HBD 1, PSA 84.75, QED 0.41
Compound (SMILES): Cc1ccc(C2=NOC(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: UHRRCXOGGDGASN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine as substrate by amplex red assay
Measurement: IC50 = 11.97 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.19, ALogP 5.17, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: UVTJZQHSPPYGDG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CCCCCn1c(N2CCC[C@H](C(=O)O)C2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: YIBXDLYMOHCJJP-KRWDZBQOSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.95, ALogP 4.31, HBA 6, HBD 1, PSA 79.84, QED 0.55
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ncccc1Cl
InChIKey: XSZOGQOVXHKJMP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 321.77, ALogP 3.84, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: SPMCNPTVMIPGTM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 484.43, ALogP 4.97, HBA 8, HBD 1, PSA 80.24, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)c1ccc(-n2ccnc2)cc1
InChIKey: USCSVKHCSOPCPG-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.31, ALogP 3.91, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccncc1
InChIKey: UHEPRSBUMRIGCF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 410.52, ALogP 3.8, HBA 4, HBD 3, PSA 103.95, QED 0.65
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc4c(c23)OCCN4)cc1Cl
InChIKey: ZLVCDGPRMFCTJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 87.27 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.75, ALogP 3.97, HBA 5, HBD 2, PSA 59.07, QED 0.74
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ccc(Cl)cc1
InChIKey: ZVDUSHBFRJPLNJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 396.79, ALogP 2.59, HBA 4, HBD 4, PSA 98.66, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1nnc(Sc2c(Cl)cccc2Cl)s1
InChIKey: SJJVERSYEAZGIL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.38, ALogP 5.01, HBA 7, HBD 1, PSA 89.02, QED 0.58
Compound (SMILES): Nc1nc2c(nc(-c3ccccc3O)n2-c2ccccc2)c(=O)[nH]1
InChIKey: VCTYFNASDXBFFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 77090 nM (pChEMBL 4.110000133514404)
Descriptors: MW 319.32, ALogP 2.06, HBA 6, HBD 3, PSA 109.82, QED 0.52
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccccc2C(F)(F)F)OC[C@H]1O.[Cl-]
InChIKey: GLSDNUJQELGGOA-NJJBDQDQSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.44, ALogP -0.44, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1C3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DSDNAKHZNJAGHN-VWXVFCJASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 628.72, ALogP 4.74, HBA 9, HBD 2, PSA 120.75, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC1(CCOCC1)C2)C(=O)Nc1ccccc1
InChIKey: PUNZEASUZZIOPA-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 451.57, ALogP 4.18, HBA 4, HBD 3, PSA 100.29, QED 0.59
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)CC1=C2N(CCS1(=O)=O)[C@H](O)C[C@@]23O
InChIKey: ABSVLZCRCFPXAN-DKLXNKCPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 mins by Fluorometric plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.52, ALogP 1.87, HBA 7, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): c1ccc2c(CNCCCNC3CCCCC3)ccc(CNCCCNC3CCCCC3)c2c1
InChIKey: NIFCWFOVWBZLEN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.74, ALogP 5.64, HBA 4, HBD 4, PSA 48.12, QED 0.27
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OCC)c1)C(=O)CN(CC)CC
InChIKey: KKZUKAXABNOVAB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 632.81, ALogP 5.18, HBA 10, HBD 1, PSA 125.04, QED 0.16
Compound (SMILES): CCn1c(=O)c2cc(C)nn2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: LDDDHGHXHBUGLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.41, ALogP 2.3, HBA 6, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): COCCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: UOFKPXJMZQVPLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.62, ALogP 2.35, HBA 11, HBD 2, PSA 113.57, QED 0.36
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)N(C)C)ccn1
InChIKey: VHKSSHRSJGZQOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.45, ALogP 0.28, HBA 5, HBD 1, PSA 68.78, QED 0.7
Compound (SMILES): CC(C)n1c2c(=O)c(-c3ccc(F)cc3)cc(=O)c2c2c(=O)c3ccccc3c21
InChIKey: YIRCMVHKWGGAHX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A (unknown origin)
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 385.39, ALogP 4.29, HBA 4, HBD 0, PSA 56.14, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(C4=NNC(C=O)C4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: QJETVAIEYJRBSO-OQIGUVFWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin (unknown origin) incubated for 30 mins by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 756, ALogP 10.38, HBA 6, HBD 4, PSA 136.54, QED 0.03
Compound (SMILES): CCC(C)C(=O)[C@H]1C(=O)[C@@]2(CC=C(C)C)C[C@H](C[C@H]3[C@@H](C[C@H](C(C)(C)O)C3(C)C)C2=O)C1(C)C
InChIKey: WQRJSNSKHNJWJR-QISBMYOCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.71, ALogP 6.2, HBA 4, HBD 1, PSA 71.44, QED 0.37
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CCC2)COc2ccc(F)cc21
InChIKey: ZPEYQGDXQYQUGL-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 381.41, ALogP 3.09, HBA 6, HBD 2, PSA 80.55, QED 0.63
Compound (SMILES): CC(C)[C@H](O)C12NC(=O)[C@H](C)[C@@H]1OC2=O
InChIKey: FWPWHHUJACGNMZ-OEUIFBLYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of beta5 proteasome (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 213.23, ALogP -0.57, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(OC)ccc3c2C)CC1
InChIKey: RNFQYWQFCKYNGG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 448.48, ALogP 2.78, HBA 8, HBD 2, PSA 132.27, QED 0.46
Compound (SMILES): Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(C#CCO)cc1Cl
InChIKey: AKSZPYCQJARRAA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.2, ALogP 3.48, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): [2H]C([2H])(Nc1ncc(-c2cccnc2C)c(=O)[nH]1)c1c(F)ccc2c1CCO2
InChIKey: JDPYJBMTKJVOKT-KNXIQCGSSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Displacement of H3K27me3 from EED (unknown origin) by competitive binding assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 352.37, ALogP 2.83, HBA 5, HBD 2, PSA 79.9, QED 0.75