lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1cc(-c2nc(C3COB(O)C3)ns2)ccc1OC
InChIKey: LBADOWKZXSXFPE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Cytokine Assays: Cytokine inhibitory activity is determined by measuring the effect of test agent on the release of the cytokines IL-4, IL-13 and IFNγ from human peripheral blood mononuclear cells (PBMCs) stimulated with the T-cell mitogen phytohemagglutinin-L (PHA-L). At the time of assay, human PBMCs (Astarte Biologics) are removed from cryopreservation, thawed quickly at 37° C., diluted in assay medium (RPMI-Gibco 1640 medium, 10% heat inactivated fetal bovine serum (HIFBS), 2 mM glutamine and 10 mM HEPES pH 7.4) and then centrifuged at 250×g for 5 minutes. The resulting cell pellet is re-suspended in assay medium to a concentration of approximately 5×106 cells/mL and 50 μL of this cell suspension (approximately 250,000 cells) is added to each well of a 384-well cell culture microtiter plate (Perkin Elmer). Varying concentrations of test compound are then diluted in assay medium and added to the assay plate wells in a volume of 25 μL. After −10 minutes at room temperature (21° C.) the cells are stimulated by the addition of 25 μL of PHA-L (14 μg/mL; Millipore) and the assay plate is placed in an incubator at 37° C. in a humidified environment in 5% carbon dioxide. The final assay conditions are approximately 250,000 human PBMCs per well in assay medium containing 3.5 μg/mL PHA-L and the indicated final concentration of test compound (approximately 10 μM to 9.5 μM by 4-fold dilution). The final concentration of DMSO in the assay is approximately 0.25%. After 48 hours, the assay plate is removed from the incubator and centrifuged at 250×g for 5 minutes. A portion of the resulting cell supernatant is then used to determine the amount of IL-4, IL-13 and IFNγ in each well. Cytokine measurements are made using human IL-4, IL-13 or IFNγ HTRF assay kits (CisBio) following the manufacturer's assay protocol. The concentrations and resulting effect values for tested compounds are plotted and the concentration of compound required for 50% effect (IC50) is determined with a four-parameter logistic dose response equation (E-WorkBook, ID Business Solutions Ltd.).
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 334.21
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3cccs3)ccc21
InChIKey: FCIGWHAAHQIDME-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 3.73, HBA 5, HBD 1, PSA 79.62, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccccc1
InChIKey: IXKBNMZSPYLPLY-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 311.39, ALogP 2.15, HBA 4, HBD 2, PSA 55.81, QED 0.91
Compound (SMILES): O=C(NCc1ccccc1)c1cc(Cl)c(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: JMJCTRILCXRIOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.28, ALogP 5.18, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cc1n[nH]c2ccc(N(Cc3ccc(F)cc3)C(=O)NCCCn3cncc3C)cc12
InChIKey: HXJOUJSKACEFGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 4.32, HBA 4, HBD 2, PSA 78.84, QED 0.44
Compound (SMILES): Fc1ccc(CN2CCCC3(CCN(Cc4cc5ccc(Cl)cc5[nH]4)C3)C2)cc1F
InChIKey: JGUJMJSODMVSHV-UHFFFAOYSA-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 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.94, ALogP 5.59, HBA 2, HBD 1, PSA 22.27, QED 0.58
Compound (SMILES): CS(=O)(=O)n1cc(COc2ccc3[nH]ccc3c2)c2cc(C(=O)OCc3cc(C#N)[nH]c(=O)c3)ccc21
InChIKey: ILUBXGLQULCOCH-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human recombinant His6 tagged SENP1 catalytic domain expressed in Escherichia coli BL21 (DE3) using SUMO1-AMC as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.54, ALogP 3.43, HBA 8, HBD 2, PSA 147.04, QED 0.32
Compound (SMILES): CCCC(C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C
InChIKey: MRQQSKXIGCYVBN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.03, ALogP 6.35, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COc1cccc(CCNc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: WHOGRSYMXLDAOH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 373.41, ALogP 4.14, HBA 5, HBD 2, PSA 84.34, QED 0.49
Compound (SMILES): O=c1oc2cc(O)c(O)cc2c2c(-c3ccc(O)c(O)c3)cn(CCc3ccc(O)c(O)c3)c12
InChIKey: KXHHKZGXANWIJQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal full length human recombinant CDK5/p25 expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by kinase-glo luminescent assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.43, ALogP 3.89, HBA 9, HBD 6, PSA 156.52, QED 0.17
Compound (SMILES): CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OCC(C)C)c1
InChIKey: IEXWAKMGEJFXBF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of RXRbeta (unknown origin)
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.48, ALogP 5.7, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(O)CC6(CC6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: VMQIRFRPHWDRTL-VLNKEHDUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 619.69, ALogP 5.7, HBA 8, HBD 2, PSA 94.84, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N2Cc3ccc(N4C(=O)c5ccccc5C4=O)cc3CC2=O)cc1
InChIKey: AFNVVBKBUOQYFZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 426.43, ALogP 3.22, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3F)cc2)nc2cnccc12)C(N)=O
InChIKey: LACMSNCHWBQXEK-HXUWFJFHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.91, ALogP 5.3, HBA 5, HBD 2, PSA 104.69, QED 0.41
Compound (SMILES): C=C1CCCC2C1(C)CCC(C)C2(C)CCC1=CC(=O)OC1O
InChIKey: OSIVSEZZEFZSDB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX using arachidonic acid as substrate incubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 12.73 nM (pChEMBL 7.889999866485596)
Descriptors: MW 318.46, ALogP 4.37, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): COc1cnc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2c1
InChIKey: JNWKLMYQUMIELA-HDJSIYSDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 2, PSA 84.34, QED 0.89
Compound (SMILES): COc1cc2c(Nc3cccc(/C=C/C(=O)NO)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: TZKQSNHUWVISSS-VOTSOKGWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 479.54, ALogP 3, HBA 9, HBD 3, PSA 118.07, QED 0.17
Compound (SMILES): COc1ccc([C@H]2CCN(c3ccnnc3)C[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SMWAXAPTBWGUEQ-YADHBBJMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.93, ALogP 4.32, HBA 5, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3cc4ccccc4cn3)C3CCN2CC3)c1
InChIKey: KHRMJWYROCGIKU-IRLDBZIGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 345.45, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2CN(C)C)c1
InChIKey: XNAKXLRXFMCFJH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 4392 nM (pChEMBL 5.360000133514404)
Descriptors: MW 518.5, ALogP 4.57, HBA 4, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4cccc(Cl)c4)cs3)cs2)cc(OC)c1
InChIKey: UTRROKDEYSMRLE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 6519.7 nM (pChEMBL 5.190000057220459)
Descriptors: MW 429.95, ALogP 6.35, HBA 7, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
InChIKey: OEVSKJAZBGCGII-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 306.3, ALogP 2.6, HBA 6, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): Cc1ccc(NCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3oc12
InChIKey: DALMBCBRULLIPO-GHTZIAJQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.53, ALogP 5.32, HBA 4, HBD 1, PSA 45.48, QED 0.61
Compound (SMILES): COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
InChIKey: LGMDJFPPNVPECO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 570.7, ALogP 4.56, HBA 10, HBD 2, PSA 123.66, QED 0.33
Compound (SMILES): CC(C)Oc1ccncc1NC(=O)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: GSXIRUIKNXNLAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 373.42, ALogP 3.83, HBA 6, HBD 1, PSA 81.41, QED 0.57
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCCNC3)c2n1
InChIKey: DPAKSBURJATTSS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.48, ALogP 2.05, HBA 7, HBD 3, PSA 110.85, QED 0.59
Compound (SMILES): CN1CC2CCC(C1=O)C2c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIKey: NRBSFHSUWBAYCI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.39, ALogP 1.34, HBA 6, HBD 1, PSA 92.59, QED 0.76
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c3c2CCCC3O)cc1
InChIKey: VEPGRLYARBWHBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 501.69, ALogP 5.28, HBA 5, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Br)ccc2OC)c1C
InChIKey: ZPMZOVYHLLEGCD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 515.45, ALogP 6.08, HBA 6, HBD 1, PSA 78.27, QED 0.37
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cncnc5)c(F)cc4n3)cn2)CC1
InChIKey: DRXZSXQVTNAIHE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.53, ALogP 3.76, HBA 10, HBD 1, PSA 106.77, QED 0.45
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]ccc3c2)n1
InChIKey: AVISFCDKXYNJBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 397.46, ALogP 5.68, HBA 3, HBD 3, PSA 69.39, QED 0.36
Compound (SMILES): Nc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
InChIKey: AYLZRQKBFHYXMH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 26880 nM (pChEMBL 4.570000171661377)
Descriptors: MW 305.32, ALogP 3.2, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1cccc([N+](=O)[O-])c1.O=C(O)C(F)(F)F
InChIKey: PGWYZGPTFCZWJA-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 294.27, ALogP -0.01, HBA 5, HBD 5, PSA 149.25, QED 0.23
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCc3ccccc3I)(CC1=O)C2
InChIKey: YCRLFZVWDDADLI-FIVJYGDRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) by DAS-ELISA
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 534.48, ALogP 6.71, HBA 3, HBD 0, PSA 43.37, QED 0.32
Compound (SMILES): CN1Cc2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C)c4n3)cc2C1
InChIKey: VWMUXXQYMWYAAA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 452.35, ALogP 4.99, HBA 6, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): COc1cc(Nc2nc(-c3nccs3)cs2)cc(OC)c1
InChIKey: SWDMSJVRZISODY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 43.95 nM (pChEMBL 7.360000133514404)
Descriptors: MW 319.41, ALogP 4.03, HBA 7, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: AHYHZZYFEVAVEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 405.48, ALogP 3.33, HBA 4, HBD 1, PSA 92.83, QED 0.72
Compound (SMILES): CC1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN(c2nc3c(cc2C#N)C(=O)OC3)CC1
InChIKey: OTWUQESYHAXXJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.96, ALogP 2.45, HBA 9, HBD 1, PSA 129.46, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(Cc1nonc1O)c(C)n2C(=O)c1ccccc1
InChIKey: DKXLGDJKCXEKTB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 3.33, HBA 7, HBD 1, PSA 90.38, QED 0.6
Compound (SMILES): NC[C@]1(c2ccccc2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)C[C@@H]21
InChIKey: WUANGOCWSCYKOJ-KCYKTTMJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 465.39, ALogP 4.68, HBA 5, HBD 2, PSA 83.72, QED 0.46
Compound (SMILES): CC(=O)c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: LAENBVFKZYAQJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 324.34, ALogP 2.28, HBA 5, HBD 2, PSA 101.05, QED 0.82
Compound (SMILES): COc1cc(-c2nn(-c3ccc(NC(=O)CN4CCOCC4)cc3)cc2-c2ccncc2)ccc1Cl
InChIKey: SVKARUKFVYVPHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by hotspot kinase assay
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 503.99, ALogP 4.53, HBA 7, HBD 1, PSA 81.51, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(-n2cnc3c(NC(=O)Cc4ccc(C(=O)O)cc4)cccc32)cc1
InChIKey: VEHCUCLQBZOABJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at human FXR expressed in Huh-7 cells in presence of CDCA by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 427.5, ALogP 5.2, HBA 4, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21
InChIKey: LJCANTASZGYJLG-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 GTPase in human breast cancer cell line treated for 24 hrs by western blot assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.41, ALogP 5.06, HBA 4, HBD 0, PSA 35.64, QED 0.46
Compound (SMILES): COc1cnc2[nH]cc(-c3nncc(NC(C(=O)NCC(C)(C)C)C(C)C)n3)c2c1
InChIKey: RXMYUXATSWYGOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 411.51, ALogP 3.02, HBA 7, HBD 3, PSA 117.71, QED 0.55
Compound (SMILES): Cc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3ccc(C)cc3)C2)cc1
InChIKey: AJOOZKJVFDOUKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 433.53, ALogP 3.94, HBA 4, HBD 1, PSA 92.83, QED 0.68
Compound (SMILES): Cc1cccc(-c2c(C)cc3c(nc(N4CC(C)(N(C)C)C4)c4nnn([C@H]5CCN(C(=O)/C=C/CF)[C@H](CC#N)C5)c43)c2F)c1Cl
InChIKey: SGKJCEWPMPNTKX-ROOIWUQASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in pERK level incubated for 4 hrs by HTRF assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 647.17, ALogP 6.17, HBA 8, HBD 0, PSA 94.18, QED 0.22
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cccc(OC)c2)c1C
InChIKey: HDUVFYFMIQLUOB-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 436.56, ALogP 5.31, HBA 6, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): Cn1nc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ccc21
InChIKey: QOLYGQOTGMKVNP-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 307.36, ALogP 1.73, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@@H](C(C)C)C2)c1
InChIKey: RVZUBLMVVIWYLZ-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.58, ALogP 5.6, HBA 5, HBD 1, PSA 56.67, QED 0.49
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: NTWGWRIHHGNWMJ-ANCIUUTRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.01, ALogP 3.29, HBA 9, HBD 2, PSA 114.43, QED 0.4
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(NCC(F)F)ccc3c2)CC1
InChIKey: HXKGMUUDMQMZBZ-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.45, ALogP 3.37, HBA 5, HBD 3, PSA 87.14, QED 0.7
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1Cl)c1ccnc(NC(=O)C2CC2)c1
InChIKey: CCLYDGMRCYZTFK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 410.84, ALogP 4.54, HBA 4, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CCNCc1cc(C)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIKey: RGHPABLOPKTYRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.43, ALogP 3.58, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)ccc5[nH]ncc45)c3C)C2)C1
InChIKey: GPSWEICMVSMBQY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 458.95, ALogP 4.8, HBA 5, HBD 1, PSA 79.7, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: UEOCESQEOWHKDQ-HMWZRHKHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition constant
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1745.06
Compound (SMILES): O=C(Nc1cncc(N2CCCCC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: JDGWZZQUKQRJLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 365.44, ALogP 3.07, HBA 5, HBD 2, PSA 87.22, QED 0.85
Compound (SMILES): CC(C)(C)N1C=CN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1=O
InChIKey: VXJVZBXRTNKKRU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 453.41, ALogP 3.84, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn([C@@H]5C[C@@H]6C[C@H]5CN6C)c4)nc3cc2F)cn1
InChIKey: REFNAHFTYXTJKI-UQASEVPWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 501.57, ALogP 4.07, HBA 10, HBD 1, PSA 106.77, QED 0.42
Compound (SMILES): CN(C)CCNC1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: HLQSPKDFXYZKHQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 602.55, ALogP 4.74, HBA 10, HBD 2, PSA 134.54, QED 0.26
Compound (SMILES): C=CCNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
InChIKey: CQMYLPVTAOTEIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.88, ALogP 4.69, HBA 2, HBD 1, PSA 27.63, QED 0.62
Compound (SMILES): COc1cccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: YQXARSVRDPJIEQ-NCSHYYEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.56, ALogP 4.43, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1)Cc1ccccc1
InChIKey: FJEXBYVIDPXIBM-QHCPKHFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 463.54, ALogP 4.83, HBA 5, HBD 3, PSA 105.92, QED 0.31
Compound (SMILES): c1csc(-c2csc(Nc3ccc(Cn4cncn4)cc3)n2)n1
InChIKey: DWOIASDYIGUZCD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 165.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 340.44, ALogP 3.65, HBA 8, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CO[C@@H]1CC(=O)[C@]2(C)C1[C@H](OC(C)=O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
InChIKey: CTERVLHXMOVKJM-GPZAUBFCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.59, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): COC/C=C/C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ccc(F)cc5)c(C)cc4c32)C[C@H]1CC#N
InChIKey: XGRLMSXYUVRMAB-TVLFMIPYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in pERK level incubated for 4 hrs by HTRF assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 643.74, ALogP 5.74, HBA 9, HBD 0, PSA 109.4, QED 0.21
Compound (SMILES): CN(C)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2ccccc2n1
InChIKey: OVNOBEWSTIRPLG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.59, ALogP 4.07, HBA 6, HBD 2, PSA 56.32, QED 0.51
Compound (SMILES): COc1cccc(F)c1-c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIKey: CGNKHHSWDZOKRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.32, ALogP 2.57, HBA 6, HBD 1, PSA 81.51, QED 0.63
Compound (SMILES): Cc1cccc(CCCC(C)(O)c2cc(C(=O)N3Cc4ccccc4C3)ccc2O)c1
InChIKey: UDGCJFIFISSKBF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 415.53, ALogP 5.09, HBA 3, HBD 2, PSA 60.77, QED 0.59
Compound (SMILES): C[C@H]1CCN(c2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cn2)C1
InChIKey: GNTRWDCZPQTGAV-RKOGDMNLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human factor 11a using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 7439 nM (pChEMBL 5.130000114440918)
Descriptors: MW 552.01, ALogP 4.11, HBA 8, HBD 2, PSA 112.58, QED 0.49
Compound (SMILES): Cc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)ncc2Cl)c(=O)n1C
InChIKey: JJACRWNCVAHDPS-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 615.04, ALogP 2.62, HBA 10, HBD 3, PSA 151.61, QED 0.3
Compound (SMILES): NC1CCCN(c2ccccc2NC(=O)c2cccc(-c3ccccc3F)c2)C1
InChIKey: GPVBEALKJDXVHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 389.47, ALogP 4.67, HBA 3, HBD 2, PSA 58.36, QED 0.68
Compound (SMILES): C/C=C1\CN2CC[C@@]34c5ccccc5N(CCc5ccccc5)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: MDHIFDZZMWLNKL-WZOWOQAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) assessed as inhibition constant incubated for 180 mins by competitive radioligand binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 456.59, ALogP 3.93, HBA 5, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): Cc1noc(-c2ccccc2)c1C#CCCCCCNC(=O)C(C)(C)S
InChIKey: AUWLDIJACPXDCN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.52, ALogP 4.39, HBA 4, HBD 2, PSA 55.13, QED 0.43
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: RNQBMSFANYUQDF-MKKRQWMVSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (residues Ala321-Thr609) expressed in Escherichia coli BL21(DE3) cells assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 705.77, ALogP 2.89, HBA 6, HBD 9, PSA 235.29, QED 0.07
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCn3cc(CCCCN4CCC5(CC4)OCc4ccccc45)c4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
InChIKey: PYGSKQVDDNNOJX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 925.34, ALogP 13.22, HBA 5, HBD 1, PSA 52.75, QED 0.05
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(C2OC[C@@H](O)[C@@H]([C@H](O)C[S@+]3C[C@@H](O)[C@H](O)[C@H]3CO)O2)c1
InChIKey: DQSJXNADOYKHDV-UWLLEWQTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.44, ALogP -1.55, HBA 9, HBD 5, PSA 162.75, QED 0.21
Compound (SMILES): Oc1cc(Cl)c(C2CC2)c(-c2ncc3c(N4CCCC5(CCO5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
InChIKey: UOFIDBDQKPLOIA-NMBBPYNWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.09, ALogP 5.78, HBA 8, HBD 1, PSA 83.84, QED 0.38
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)s1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: NMCOMGYGVBTNMG-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 393.51, ALogP 3.8, HBA 5, HBD 1, PSA 56.67, QED 0.72
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3ccc(O)cc3c2c1COC
InChIKey: VJVAWKPXJCDEQG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.31, ALogP 2.74, HBA 5, HBD 2, PSA 84.44, QED 0.72
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc13)CCCC2
InChIKey: UPHIDOXNFRVYHV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 376.42, ALogP 2.19, HBA 7, HBD 0, PSA 91.19, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(C3CCCCC3)C(=S)N2C)c(OC)c1
InChIKey: WYHCWZKPITZWOW-XMHGGMMESA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 401.58, ALogP 4.27, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(Br)cc2)cc1
InChIKey: HZDDQBSIXWFKOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.36, ALogP 4.16, HBA 5, HBD 2, PSA 95.99, QED 0.6
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2cc(F)ccc2CNC(=N)NC1=O
InChIKey: LZGYSZWZOSSMBA-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 582.73, ALogP 4.18, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: BDJJZYXDJQVPIV-QLEMLULZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.43, ALogP 4.44, HBA 7, HBD 2, PSA 96.61, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(CCCNC(=N)NS(=O)(=O)c2c(C)cc(C)cc2C)NC(=O)C2CCC(CN)CC2)cc1
InChIKey: FDGKAXKIEXUYMM-AOYJSYRCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 612.8, ALogP 3.29, HBA 7, HBD 6, PSA 183.34, QED 0.09
Compound (SMILES): C[C@@H]1CN(c2cc(-c3ncn4ccc(-c5cnn(C)c5)cc34)ccn2)C[C@H](C)O1
InChIKey: HLEMMFZZOXPQRS-IYBDPMFKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 388.48, ALogP 3.41, HBA 7, HBD 0, PSA 60.48, QED 0.54
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(N(C)C)cc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: RWYOXWWPQFYBCZ-MQNAVGNWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant in presence of haloperidol measured for 120 mins by scintillation counting analysis
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 334.51, ALogP 4.48, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1cnc2c(c1)c(Nc1cnccc1C(=O)O)cn2CCN1CCC(F)(F)CC1
InChIKey: KDYQCOVJKZYFKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of N-terminal his6-tagged human KDM5A (1 to 797 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.44, ALogP 3.91, HBA 6, HBD 2, PSA 83.28, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OHTCHFUKVDURAI-MMDZAOKXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human somatostatin receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.74, ALogP -0.09, HBA 7, HBD 8, PSA 221.53, QED 0.1
Compound (SMILES): c1ccc(-c2nnc(O[C@H]3C4CCN(CC4)[C@@H]3Cc3cccnc3)s2)cc1
InChIKey: VTNUIOCYBBUEHK-MOPGFXCFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.5, ALogP 3.68, HBA 6, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): CC(C)N1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1
InChIKey: HUYJRMFAFYNTRY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 353.47, ALogP 4.26, HBA 6, HBD 0, PSA 59.98, QED 0.7
Compound (SMILES): CCOC(=O)c1sc2[nH]cn/c(=N\[C@H]3CCN(CC)C3)c2c1C
InChIKey: PLEPSJGJESSGQG-NSHDSACASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.45, ALogP 2.1, HBA 6, HBD 1, PSA 70.58, QED 0.87
Compound (SMILES): CN1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1cccnc1
InChIKey: HPGHZXWUOASGDK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 111.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.54, ALogP 3.93, HBA 5, HBD 2, PSA 68.7, QED 0.49
Compound (SMILES): O=C1NCc2c(Cl)cc3c(-c4ccccc4)c[nH]c3c21
InChIKey: IWKDQQIVXBSVBE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 282.73, ALogP 3.73, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCc1c(C(=O)OC)nc(C)c2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: NHJRHDMRNNOSLV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.37, ALogP 3.39, HBA 5, HBD 1, PSA 73.44, QED 0.74
Compound (SMILES): CC(C)(O)C#Cc1cc2c(ccn2-c2ccnc(N)n2)c(N2CCOCC2)n1
InChIKey: IEVIJNDAXLTTLR-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.44, ALogP 1.36, HBA 8, HBD 2, PSA 102.32, QED 0.65
Compound (SMILES): C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2F
InChIKey: NZQVBVJVPVPNFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M double mutant (unknown origin)
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 455.54, ALogP 6.07, HBA 5, HBD 1, PSA 63.05, QED 0.35