lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)c4ccccc4NC(=O)OCc4ccccc4)c4ccccc4)n3)cc2)cc1
InChIKey: ONDGRDWTDCJFPL-DUAROTRBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 760.89, ALogP 9.07, HBA 6, HBD 4, PSA 145.52, QED 0.09
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(Cl)nn23)cc1OC
InChIKey: YUHUGAWLUHYFNO-OAHLLOKOSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.91, ALogP 3.09, HBA 7, HBD 1, PSA 80.99, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3C(=O)N[C@H]3CCCNC3)cc2c1
InChIKey: QHFJDJFIENSHHV-JTAQYXEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 558.1, ALogP 2.81, HBA 5, HBD 4, PSA 123.4, QED 0.37
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6nc(C)cs6)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: HZABJFRMYVCNTG-WQWXKHITSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1135.4
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: RHURYQSSLRZGML-WAQYZQTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 618.14, ALogP 6.68, HBA 4, HBD 5, PSA 129.33, QED 0.08
Compound (SMILES): CCS(=O)(=O)NCc1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1
InChIKey: WEWVRUVCYFDMLI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.9, ALogP 3.07, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C3=CC(=O)C=CC3=O)ccc2CN2CCCC2)cc1
InChIKey: BGPBMHGEWZYHDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 436.53, ALogP 3.48, HBA 5, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@H]2F)c1=O
InChIKey: SEGFWFQHVPYNMS-UYAOXDASSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 535.55, ALogP 3.37, HBA 8, HBD 2, PSA 119.11, QED 0.4
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: WAAARZOJVXERQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.6, ALogP 4.32, HBA 6, HBD 1, PSA 57.16, QED 0.42
Compound (SMILES): CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1ccc(OC)cc1
InChIKey: VQCUBQGIFAQNJX-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 42050 nM (pChEMBL 4.380000114440918)
Descriptors: MW 333.46, ALogP 2.36, HBA 3, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CN(CC1CCCN1c1ncnc2[nH]ccc12)C(=O)CC#N
InChIKey: KMENLUUDFPSUNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 298.35, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): Cc1c2c(N)c(C(=O)NC3CN(c4ncc(F)cn4)C3)ccc2nn1C
InChIKey: QURIMFCRPBVPNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 6214 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.38, ALogP 1.01, HBA 7, HBD 2, PSA 101.96, QED 0.68
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: NOISRBLLEMUOAU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 336.4, ALogP 2.78, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): N#Cc1cccc(Oc2nn([C@H]3C[C@H](O)C3)c3ncnc(N)c23)c1
InChIKey: IUPSLKPUPVIOPJ-XYPYZODXSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.33, ALogP 1.77, HBA 8, HBD 2, PSA 122.87, QED 0.75
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1NC1=NCCN1
InChIKey: MJCOZYUXKPEUBL-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 228.3, ALogP 2.16, HBA 3, HBD 3, PSA 52.21, QED 0.7
Compound (SMILES): CC1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QAWRIYFTCUNRIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 216.29, ALogP 2.19, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cncc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
InChIKey: VLKLNEBDUFSBIQ-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.37, ALogP 5.71, HBA 5, HBD 0, PSA 60.25, QED 0.44
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: WTZPQXWWWHBXMA-UPVQGACJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 503.65, ALogP 4.67, HBA 6, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): C[C@H](c1ccc(Cl)c(Cl)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIKey: JRETUKHIQOMOCU-MRVPVSSYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.23, ALogP 2.92, HBA 7, HBD 2, PSA 118.69, QED 0.53
Compound (SMILES): CCSc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2ccnc(OC)c2OC)cc(SCC)n1
InChIKey: SQQVHZNFCHNWOK-CYTLCNBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 633.84, ALogP 6.12, HBA 11, HBD 1, PSA 113.62, QED 0.16
Compound (SMILES): Cn1nnc2ccc3c(NC4CCCC4)ncnc3c21
InChIKey: XUMBKWWNZONYBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 268.32, ALogP 2.27, HBA 6, HBD 1, PSA 68.52, QED 0.77
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSC3
InChIKey: SLDNAZXWYBZLQX-MWGJRYDUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 2062.44
Compound (SMILES): COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OC)c1
InChIKey: SCSLAGQTUPXARO-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 607.75, ALogP 5.63, HBA 8, HBD 0, PSA 99.54, QED 0.28
Compound (SMILES): O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)CC1
InChIKey: AITSGHFYOCKIDM-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 568.6, ALogP 3.45, HBA 8, HBD 1, PSA 118.56, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1
InChIKey: UIHCMNLOONICSN-XYURVEJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.54, ALogP 4.56, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): O=c1sn(-c2cccc3c2CCC3)c(=O)n1Cc1ccccc1
InChIKey: WBFJIOVZTNDBMA-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.41, ALogP 2.6, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): Nc1nc2nc(SCc3ccccc3)nc(NCCO)c2s1
InChIKey: PXHJGEFHFPDEDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) by HTRF assay
Measurement: IC50 = 42130 nM (pChEMBL 4.380000114440918)
Descriptors: MW 333.44, ALogP 2.37, HBA 8, HBD 3, PSA 96.95, QED 0.47
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2c(C)cccc2C)cc(OC)c1OC
InChIKey: QZBHXFNBZRKHRI-DKUWSORSSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 495.62, ALogP 4.08, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: FJQYCWXTZFQPME-FCDQGJHFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 398.49, ALogP 2.46, HBA 6, HBD 1, PSA 91.73, QED 0.75
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)cc1
InChIKey: KZROHPAQERRFBQ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin hydrochloride-induced calcium flux preincubated for 1 hr followed by serotonin hydrochloride addition by calcium 6 dye based FLIPR assay
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 542.65, ALogP 3.76, HBA 5, HBD 3, PSA 125.2, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: VXKYDLVQNHMVCW-VZMLCZHDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125I] incubated for 2 hrs by gamma counting method
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1084.33
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(C)cc(O)c(O)c1O
InChIKey: FJFCWRJAUHRWKB-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in formation of 4-quinolinol using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured after 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 276.38, ALogP 4.35, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1CO
InChIKey: SADWZAQQQSUMPR-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 272.39, ALogP 3.13, HBA 2, HBD 2, PSA 39.26, QED 0.9
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: AFTCBZMZKYOMRS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.65, ALogP 5.83, HBA 7, HBD 1, PSA 75.52, QED 0.3
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN(C(=O)CCCCCl)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: VFSPWLMPZPWROX-COIXEQEXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.97, ALogP 2.82, HBA 4, HBD 1, PSA 84.64, QED 0.51
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCO)cn(Cc2ccccc2)c1=O
InChIKey: CCJIIOFOFBMUCK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.36, ALogP -0.02, HBA 5, HBD 3, PSA 100.43, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncc(F)cn4)ccc32)cn1
InChIKey: NZKAKWZSTIGNFK-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 544.53, ALogP 5.72, HBA 6, HBD 1, PSA 94.07, QED 0.32
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2c(F)cccc12
InChIKey: BECNWFOPEQHHBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 537.64, ALogP 2.93, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4)nn3c2)cc(C)c1O
InChIKey: PTZIRMCFVZWYTE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 408.48, ALogP 3.87, HBA 7, HBD 2, PSA 96.59, QED 0.53
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2C[C@@H](O)C[C@H]2[C@@H]1CCCB(O)O
InChIKey: UXMCTSULUMKAGT-OMHSBUABSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 271.12
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4O)cc3[C@H]2c2cc(O)cc(O)c2O)cc1
InChIKey: CDEJLNVLBXJWGL-KGKIMMDJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 486.48, ALogP 5.06, HBA 8, HBD 7, PSA 150.84, QED 0.12
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIKey: MKTFAOFIZMORTQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 251.29, ALogP 1.36, HBA 5, HBD 0, PSA 58.85, QED 0.6
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(Cc5ccncc5)CC4)cc3c2C)cc1OC
InChIKey: VKPLAKFHDKXBKH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 441.58, ALogP 5.94, HBA 4, HBD 1, PSA 50.38, QED 0.4
Compound (SMILES): OCCNc1nc(NCCc2ccccc2)c2cnn(/C=C/c3ccccc3)c2n1
InChIKey: LAOYAWHHLUVMFT-NTCAYCPXSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human N-terminal His6-tagged N-truncated human SGK1 harboring S422D mutant expressed in Sf21 cells using Sgktide-peptide as substrate in presence of [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.49, ALogP 3.51, HBA 7, HBD 3, PSA 87.89, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)cc1.Cl
InChIKey: MLBXJFHTCPHCNO-XFULWGLBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.22, ALogP 3.51, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2ccc(C(=O)NO)cc2)c1
InChIKey: JPPULHHJZRLITK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1cc2c3c(c1OC1CC1)-c1cc([N+](=O)[O-])ccc1CC3N(C)CC2
InChIKey: JICKVGGQCBOONV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 366.42, ALogP 3.9, HBA 5, HBD 0, PSA 64.84, QED 0.61
Compound (SMILES): O=c1cc(C(F)F)c2c[nH]nc2[nH]1
InChIKey: FITZNYWREKTKLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 185.13, ALogP 1.19, HBA 2, HBD 2, PSA 61.54, QED 0.7
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: PVOMMKOWWKQREM-OAHLLOKOSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.97, ALogP 4.95, HBA 8, HBD 1, PSA 83.2, QED 0.44
Compound (SMILES): CCOC(=O)c1ncn2c(NCc3cccc4c3OCC4)ncc(-c3ccccc3)c12
InChIKey: QLTAACOFGVPPJD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.47, ALogP 4.12, HBA 7, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): Nc1ccc(-c2cncc3ccc(OC[C@@H]4CCCN4)cc23)cc1
InChIKey: AYMMPPYKBCPEKZ-KRWDZBQOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 319.41, ALogP 3.61, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): Fc1ccc2c(c1CNc1ncc(-c3ccccc3)c3c(C(F)(F)F)ncn13)CCO2
InChIKey: NIVHDLIWRZVAIX-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.39, ALogP 5.1, HBA 5, HBD 1, PSA 51.45, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2snc3ccc(-c4cccc(Cl)c4)nc23)C[C@H](C)O1
InChIKey: IQERVQMCHBJSPO-TXEJJXNPSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.88, ALogP 4.63, HBA 5, HBD 0, PSA 38.25, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCCCCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: QEGVRHLMTQXKBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 548.78, ALogP 6.18, HBA 6, HBD 0, PSA 56.75, QED 0.21
Compound (SMILES): O=C(O)[C@H]1CC[C@H]1C(=O)N1CCc2c(O)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: BSPRKRGBUXZXMO-CEXWTWQISA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.45, ALogP 2.23, HBA 5, HBD 2, PSA 115.22, QED 0.71
Compound (SMILES): c1cc(-c2cc(N3CCNCC3)nc3sc4c(c23)CCCC4)ccn1
InChIKey: QYGVSGKQZXVLLH-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using CREBtide as substrate incubated for 3 hrs in presence of ATP by Kinase Glo luminescent assay
Measurement: IC50 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 350.49, ALogP 3.65, HBA 5, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KZDTYJIPTBVDDV-OKJYKQJZSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1897.29
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(=O)N(C)C)nc3c2)nn1)C(F)(F)F
InChIKey: WGZWNJLRHVLYLT-XMMPIXPASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.48, ALogP 4.54, HBA 6, HBD 1, PSA 84.14, QED 0.39
Compound (SMILES): CNc1ccc(Nc2ccccc2C(=O)O)c(-c2ccc3c(c2)CCO3)c1Cl
InChIKey: FBEGLRBVRKYWJD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 394.86, ALogP 5.43, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): Cc1c(C(=O)N/N=C\c2cccc(Br)c2O)oc2cccc(O)c12
InChIKey: YBLFSKJYQRLSAY-UWVJOHFNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.2, ALogP 3.68, HBA 5, HBD 3, PSA 95.06, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(COC3(c4cccnc4)CN(C#N)C3)c(F)c2)cc1F
InChIKey: NJMLRSFOAYMBRN-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 407.42, ALogP 4.24, HBA 5, HBD 0, PSA 58.38, QED 0.57
Compound (SMILES): CS(=O)(=O)NC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIKey: UQCCORXJFJYNJO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 15034 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.4, ALogP 1.74, HBA 5, HBD 1, PSA 85.24, QED 0.77
Compound (SMILES): CCN(CCCCC1OC(=O)c2cc(OC)c(OC)cc21)Cc1ccc(N(C)C)cc1
InChIKey: MZVGRLJNUKCJSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.56, ALogP 4.67, HBA 6, HBD 0, PSA 51.24, QED 0.38
Compound (SMILES): CCOc1cc(N2C3COCC2CN(C(=O)[C@H]2C[C@H](O)CN2c2ccc(Cl)cc2)C3)ccc1Cl
InChIKey: LZSPYTNDRPEZBK-OXYJHPMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: CCR1 cellular Ca2+-flux assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.43, ALogP 3.45, HBA 6, HBD 1, PSA 65.48, QED 0.67
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCc1cnc[nH]1
InChIKey: YOOUNUYZDCFBHO-GNAVJYDXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 253.35, ALogP 2.99, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCNC(=O)CCc3cn(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)cn3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RDDJIODWRGNPFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1158.52
Compound (SMILES): CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(F)(F)F)nc3)c12
InChIKey: AFHWRUMPRHUZKG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 507.47, ALogP 3.9, HBA 8, HBD 1, PSA 98.48, QED 0.41
Compound (SMILES): CNC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: UOYHDKISFGYWPA-MSOLQXFVSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 328.39, ALogP 2.94, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2c1-c1oc3cc(O)ccc3c1CO2
InChIKey: AEAIWNGAMDGGNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 352.39, ALogP 4.92, HBA 5, HBD 2, PSA 72.06, QED 0.65
Compound (SMILES): CC(=O)N1CC2(C1)CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2
InChIKey: WTWNGNKMMGWPQW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.91, ALogP 3.3, HBA 4, HBD 0, PSA 56.75, QED 0.76
Compound (SMILES): CCN1CCc2cc(-c3c(C)nc4c(OCc5ccccc5)cccn34)ccc2C1=O.Cl
InChIKey: PYVPWCOTBDSZAO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.51, ALogP 4.91, HBA 4, HBD 0, PSA 46.84, QED 0.47
Compound (SMILES): CC(C)Oc1cc(N2CCO[C@@H](C)C2)nc2c(-c3ccn[nH]3)nccc12
InChIKey: KPLXVXUXEGJFFZ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 353.43, ALogP 3.03, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GIZLYZGHJCGILX-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.43, ALogP 4.79, HBA 4, HBD 0, PSA 43.7, QED 0.58
Compound (SMILES): N#Cc1cccn2c(=O)n(CCCCN3CCN(c4cccc5sccc45)CC3)nc12
InChIKey: BEGUVTFMDVOUIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 432.55, ALogP 3.18, HBA 8, HBD 0, PSA 69.57, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2ccccc2F)cc1
InChIKey: LLJWQJGNCJMPSP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 369.36, ALogP 3.85, HBA 5, HBD 0, PSA 64.85, QED 0.47
Compound (SMILES): COc1cc(CC(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc(OC)c1OC
InChIKey: DBYQCROTGBAKKT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P32750
Assay: Inhibition of dog serum BChE using butrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 511.64, ALogP 4.88, HBA 8, HBD 1, PSA 82.15, QED 0.35
Compound (SMILES): CC(C)CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O
InChIKey: VQJNSQJILRLLMG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 357.46, ALogP 4.62, HBA 4, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: NFVWCTCSBUAILT-PHDGFQFKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by Dansyl fluorescence based assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 727.89, ALogP 2.97, HBA 7, HBD 6, PSA 198.02, QED 0.06
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)c(F)c2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: XHTRMBCLXICDDM-QEHVHNPHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 684.9, ALogP 6.72, HBA 6, HBD 2, PSA 86.9, QED 0.23
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: VEURWADMXHMUAU-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 582.1, ALogP 7.18, HBA 6, HBD 1, PSA 95.68, QED 0.21
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3ccc4ccccc4c3)oc2c1
InChIKey: NWPOLBMOTQFTOW-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 351.34, ALogP 5.22, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): C=CCNC(=O)CCCCCCCCCCOc1cc(CCCCC)cc(OC)c1
InChIKey: WFVBDGBKVFJNQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.63, ALogP 6.62, HBA 3, HBD 1, PSA 47.56, QED 0.2
Compound (SMILES): O=S(=O)(Nc1cnn(C2CCCC2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: RHSXBKMORBGXGZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.72, ALogP 3.92, HBA 5, HBD 2, PSA 84.22, QED 0.78
Compound (SMILES): Cn1c(=O)sn(Cc2ccccc2)c1=O
InChIKey: RSIKCGZKKCFYDI-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 222.27, ALogP 0.66, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CSCC(Nc1ccccc1)C(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12
InChIKey: YCHZAYWZVPKZNW-ALLRNTDFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 2 mins followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 559.74, ALogP 5.53, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
InChIKey: ZPKJNNBGFQUARW-IRXDYDNUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 497.06, ALogP 4.76, HBA 6, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)C=C[C@H](NC(=O)c1ccccc1)C4(C)C)N(C)C
InChIKey: ACYRLFNCLPYZIA-DVSQZFJSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine chloride as substrate by spectrophotometric based Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.74, ALogP 7.04, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): c1ccc(Cn2cc(-c3ccncc3)c3ccncc32)cc1
InChIKey: VSZOXWKZVIRCCH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: XABYIVHRBAIIFD-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 335.73, ALogP 4.72, HBA 4, HBD 0, PSA 52.33, QED 0.65
Compound (SMILES): Cc1noc(C)c1-n1sc(=O)n(Cc2ccccc2)c1=O
InChIKey: PLCUYXLBRVNJHG-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.34, ALogP 1.71, HBA 7, HBD 0, PSA 70.03, QED 0.74
Compound (SMILES): Clc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)ccc3c2n1
InChIKey: XBIGBMQWXAFZHZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.9, ALogP 2.14, HBA 8, HBD 1, PSA 66.41, QED 0.67
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)CCN(C)Cc1ccc3c(c1)N2CCO3
InChIKey: GANNRSDWVBVNOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.47, ALogP 1.81, HBA 7, HBD 1, PSA 84, QED 0.79
Compound (SMILES): O=C1CSC(c2cccc(Cl)c2)N1c1nnc(S)s1
InChIKey: AQVXAXQJCIUOLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by picogreen dye-based spectrofluorometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.86, ALogP 3.26, HBA 6, HBD 1, PSA 46.09, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(-c3nnc(-c4ccccc4F)o3)cc2)oc2ccccc12
InChIKey: IJTIZNQTAFVTQI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.37, ALogP 5.32, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): Cc1ccc(-c2ncc[nH]2)c(C)c1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: HRCCVWDWWWJFNZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/N2C(c3ccccc3)=Nc3ccc(I)cc3C2NC2NC=CS2)c1
InChIKey: YMIQRSZBXYHBTK-JFLMPSFJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 582.43, ALogP 5.31, HBA 8, HBD 2, PSA 95.16, QED 0.18
Compound (SMILES): CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1
InChIKey: TVHSWRLFMBCRAU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 410.47, ALogP 2.86, HBA 5, HBD 0, PSA 83.99, QED 0.7
Compound (SMILES): Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2F)n1
InChIKey: IQJONQOJCNHAQX-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.52, ALogP 4.4, HBA 7, HBD 1, PSA 98.48, QED 0.4
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C(CCO)C1
InChIKey: GXEQZYSWNIDOCX-BBMPLOMVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 556.71, ALogP 3.25, HBA 8, HBD 1, PSA 85.27, QED 0.42
Compound (SMILES): COc1cc(/C=C2\C=C(c3ccc(Cl)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1OC
InChIKey: JZHOGOBHFBFVML-LDADJPATSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 isolated from rat seminal vesicles assessed as reduction of PGG2 to PGH2 using arachidonic acid substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 527, ALogP 4.48, HBA 6, HBD 1, PSA 108.16, QED 0.45