lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ncc(F)cc4Cl)C3)cc2c1C
InChIKey: WPYMONDLNWOMJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 385.83, ALogP 3.05, HBA 5, HBD 1, PSA 71.01, QED 0.75
Compound (SMILES): O=C(CCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIKey: BNOPRJQZOQXMAA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS pre-incubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 650.69, ALogP 4.7, HBA 11, HBD 2, PSA 153.36, QED 0.16
Compound (SMILES): O=C(N/N=C/c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1cccc(Cl)c1
InChIKey: NTTQBGWLVYQFAL-SRZZPIQSSA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins followed by OMFP substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 399.79, ALogP 4.18, HBA 6, HBD 1, PSA 106.97, QED 0.36
Compound (SMILES): O=C(Cn1c(=O)c(/C=C/c2ccc(O)c(O)c2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: CAVSCPUQQCETPZ-FNORWQNLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.4, ALogP 1.94, HBA 8, HBD 3, PSA 138.59, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SCc2ccccc2)cc1Cl
InChIKey: VSGAQEPRDWDRPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.95, ALogP 2.87, HBA 5, HBD 3, PSA 126.56, QED 0.4
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1)C(=O)O
InChIKey: MAJOKGVPWQXGOQ-ZWGOZCLVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.44, ALogP 5.73, HBA 4, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)CC1
InChIKey: YBPHQXQYXLFKKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of membrane bound human CA 9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 267.31, ALogP 0.84, HBA 4, HBD 1, PSA 92.83, QED 0.86
Compound (SMILES): O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1
InChIKey: UIADWSXPNFQQCZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human monocytes assessed as reduction in PGE2 production by LC-tandem MIS analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.24, ALogP 5.72, HBA 3, HBD 1, PSA 63.33, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: BMZYXLWLLWZVBA-JFNLZTRQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1901.21
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CN(Cc1ccc(CN2CCCC2)cc1)CCC3
InChIKey: VXYXWLCJZNEYSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.51, ALogP 4.85, HBA 2, HBD 1, PSA 22.27, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3noc(-c4ccccc4)n3)n2)cc1
InChIKey: ZFQAKLNTCBPIMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.48, ALogP 3.62, HBA 8, HBD 1, PSA 124.86, QED 0.52
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: REAZQDQOBYBBHG-JYBAGDLBSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1759.06
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccc1OC(F)(F)F
InChIKey: ZHUMOPHHIOSSLV-LSFURLLWSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of ANO1 (unknown origin) expressed in FRT cells assessed as reduction in ATP-induced chloride current after 20 mins by electrophysiological assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.76, ALogP 4.08, HBA 4, HBD 1, PSA 59.92, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: IWLCXIASSPGGKY-WIUTUDMISA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.351 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3784.33
Compound (SMILES): C[C@H]1CN(C#N)C[C@@H]1N1CCN(c2cccc(N3CCN(C)CC3)c2)S1(=O)=O
InChIKey: FELJKVPTDKFFFE-LPHOPBHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 404.54, ALogP 0.61, HBA 6, HBD 0, PSA 74.13, QED 0.69
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)n1nc(OCCN2CCCCC2)c2ccccc21
InChIKey: AYMRUPGZRKXYGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.32, ALogP 4.9, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): NC[C@H](Oc1noc2ccc(-c3ccccc3Cl)cc12)c1ccccc1
InChIKey: HHSLFPVGKCXEOG-FQEVSTJZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells assessed as decrease in sodium current amplitude at -120 mV holding potential by Qpatch assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 364.83, ALogP 5.23, HBA 4, HBD 1, PSA 61.28, QED 0.53
Compound (SMILES): COc1cc(OCc2ccccc2OC)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RBFLZUAOVKNRJB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.48, ALogP 4.81, HBA 9, HBD 0, PSA 80.25, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: ZVACQTWMWREIFX-BHLCAWQRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4B4
Assay: Inhibition of interleukin-23 binding to mouse interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1627.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(N)=O
InChIKey: KMSWFCDULRWVFA-LVDYYVJYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC as substrate measured after 3 hrs in presence of NAD+ and trypsin by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 825.92, ALogP -0.25, HBA 12, HBD 10, PSA 320.17, QED 0.05
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: LNFWSNQWRMMEBJ-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.87, ALogP 3.23, HBA 8, HBD 1, PSA 107.9, QED 0.46
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
InChIKey: BSJSHEXWIGDLOO-JTQLQIEISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 408.41, ALogP 0.91, HBA 10, HBD 1, PSA 115.41, QED 0.78
Compound (SMILES): CC1OC2(CCN(CCc3ccncc3)CC2)CN(c2ccccc2)C1=O
InChIKey: PIOCDECZIQSCFV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O
InChIKey: POTNHTDKTOIKCT-PAMMARIWSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding affinity to human IRK1 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 751.84, ALogP 4.34, HBA 10, HBD 3, PSA 196.32, QED 0.1
Compound (SMILES): COCCOc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: ACSJDJRSMKAIAD-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 356.4, ALogP 3.67, HBA 6, HBD 1, PSA 69.16, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2nc3cc(F)ccc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: TVRKBCOOEBCGTB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 409.42, ALogP 2.44, HBA 5, HBD 1, PSA 86.88, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)OCCN(C)CCCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: ZNOSXWUNNNGQFM-CCEZHUSRSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 617.74, ALogP 5.42, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): COc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1-c1ccnn1C
InChIKey: HUYIBNKTKQMJBQ-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.46, ALogP 2.21, HBA 6, HBD 0, PSA 74.39, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc(C)c(NC(=O)c3ccc(-c4ccccc4Cl)s3)c2)cc1
InChIKey: WLIMAFKCQRDWMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.16, ALogP 8.67, HBA 5, HBD 2, PSA 76.02, QED 0.21
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIKey: CTYPCOQUEPPWHH-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.5, ALogP 4.1, HBA 6, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(F)cc4)ccc3c2)SC1=S
InChIKey: SDBKLCSBUDBMGQ-NUJZUDFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-tagged SHP2 (catalytic domain 1116 to 2162 residues) expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 582.68, ALogP 6.94, HBA 5, HBD 2, PSA 82.63, QED 0.15
Compound (SMILES): CN(C(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1)c1ccccc1
InChIKey: ZGKMFCGVNQZYID-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 3.63, HBA 5, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): N=C1C(=O)NC(=O)c2cc(-c3ccccc3)sc21
InChIKey: CQHAROORCYWRRH-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of recombinant human PTP4A3
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 256.29, ALogP 2.05, HBA 4, HBD 2, PSA 70.02, QED 0.77
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)c(Cl)c23)CC1
InChIKey: KZPWNDTVRVZKTA-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.01, ALogP 4.98, HBA 6, HBD 1, PSA 61.72, QED 0.53
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC3CCCCC3C2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: FMPIHZTZRXALLG-ZWUCUWDTSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIKey: VFNPUAOAEFMXQI-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 6174.88 nM (pChEMBL 5.210000038146973)
Descriptors: MW 509, ALogP 4.42, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)cc2c(=O)[nH]1
InChIKey: WMTFSFGBNBUALY-NSHDSACASA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 465.46, ALogP 1.26, HBA 7, HBD 6, PSA 191.26, QED 0.26
Compound (SMILES): CC(C)CN1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
InChIKey: CDISMPCRDDJEHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 352.44, ALogP 2.34, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(=O)O
InChIKey: LTOPYZFRLCROFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.57, ALogP 5.39, HBA 6, HBD 2, PSA 104.14, QED 0.46
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCC1CCCCC1
InChIKey: JOJXISZXXSEZBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.45, ALogP 4.43, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: DGQBLXIZLVFBCI-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione as substrate preincubated for 1 to 6 mins followed by substrate addition by spectrophotmetric analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.23, ALogP 1.54, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
InChIKey: QXURFIGBRGWPQD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Cellular mechanistic assay: Inhibition of glucose uptake by Hela-MaTu cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 515.54, ALogP 3.28, HBA 8, HBD 1, PSA 100.71, QED 0.53
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1
InChIKey: NIPXJLUDQRAINK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.67, ALogP 4.29, HBA 5, HBD 2, PSA 61.33, QED 0.54
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AGNHZMNFUUHEAH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.97, ALogP 6.05, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4cc(C)cc(OC)c4o3)c3c(N)ncnc32)C1
InChIKey: OAKYQSJFJCQJAP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 105.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 403.44, ALogP 3.31, HBA 7, HBD 1, PSA 99.41, QED 0.52
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C(C)C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: WKNXCGCJMLOINR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 4.75, HBA 7, HBD 1, PSA 82.09, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1
InChIKey: IQNLJJLZIVCGFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.4, ALogP 4.22, HBA 7, HBD 1, PSA 87.5, QED 0.56
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCCN(C)C)cc3[nH]c2=O)ccc1C#N
InChIKey: VSNNNQAXGFVANM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.9, ALogP 3.61, HBA 6, HBD 2, PSA 90.38, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)c1ccccc1
InChIKey: IISHUPMQKNOPQH-FQLXRVMXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 714.75, ALogP 4.96, HBA 8, HBD 5, PSA 196.74, QED 0.04
Compound (SMILES): COc1ccc(N(Cc2ccc(C#N)cc2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: UKQKMANJPPZVEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.66, ALogP 4.01, HBA 7, HBD 2, PSA 93.1, QED 0.29
Compound (SMILES): O=C(NCc1ccccn1)C1CCN(Cc2ccccc2)CC1
InChIKey: CYHBNNGWDYHXOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 30880 nM (pChEMBL 4.510000228881836)
Descriptors: MW 309.41, ALogP 2.61, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCOCC5)cc4)n[nH]c3n2)c1Cl
InChIKey: WLVKMBHRLFROHY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzyme Kinase Activity Assay: The enzyme reaction substrate Poly(Glu,Tyr) 4:1 was diluted with PBS without potassium ion (10 mM sodium phosphate buffer, 150 mM NaCl, pH7.2-7.4) to 20 μg/mL, 125 μL/well to coat the enzyme plate, and reacted at 37° C. for 12-16 hours. After the liquid was removed from the wells, the plate was washed three times with 200 μL/well of T-PBS (PBS containing 0.1% Tween-20) for 5 minutes each. The enzyme plate was dried in a 37° C. oven for 1-2 hours.50 μL of the ATP solution diluted with the reaction buffer (50 mM HEPES pH 7.4, 50 mM MgCl2, 0.5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT) was added into each well at a 5 μM final concentration. The compounds were diluted to the appropriate concentration in DMSO, 1 μL/well or containing the corresponding concentrations of DMSO (negative control wells). The reaction was initiated by addition of each kinase domain recombinant protein diluted with 49 μL of reaction buffer. Two control wells without ATP were set in each experiment. The reaction mixtures were placed on a shaker (100 rpm) to react at 37° C. for 1 hour. The plates were washed with T-PBS for three times. 100 μL/well of the primary antibody PY99 dilution was added, and reacted on a shaker (100 rpm) at 37° C. for 0.5 hour. The plates were washed with T-PBS for three times. 100 μL/well of the secondary anti-horseradish peroxidase-labeled goat anti-mouse IgG dilution was added, and reacted on a shaker at 37° C. for 0.5 hour. The plates were washed with T-PBS for three times. 100 μL/well of 2 mg/mL OPD developing solution (diluted with 0.1M citric acid-sodium citrate buffer containing 0.03% H2O2 (pH=5.4)), and reacted in dark for 1-10 minutes at 25° C. (Ultrasound is needed in OPD dissolution, and the developing solution should be prepared on the site). The reaction was quenched with 50 μL/well of 2M H2SO4, and read out at 490 nm using a tunable microplate microplate reader SPECTRA MAX 190.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 528.4, ALogP 5.04, HBA 7, HBD 2, PSA 101.6, QED 0.36
Compound (SMILES): C[C@@](O)(C#Cc1ccc(F)c(-c2c[nH]c3cnc(N)nc23)c1)c1nccs1
InChIKey: NFAPIBSJICIXGB-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to wild-type human partial length NIK (L318 to P947 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 379.42, ALogP 3.06, HBA 6, HBD 3, PSA 100.71, QED 0.46
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: KKSDGBPWVCMNGH-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at LIFR (unknown origin) using LIF as substrate
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.36, ALogP 7.72, HBA 4, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(C)cc1
InChIKey: QKLBYWJMKXBNLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): O=Cc1cc(Br)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ADVDKVGMHHQFGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 195.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 484.31, ALogP 4.01, HBA 8, HBD 0, PSA 96.45, QED 0.2
Compound (SMILES): CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc21
InChIKey: JNZTWAOEOYBNNP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 492.58, ALogP 4.16, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): Cc1noc(C(C)(C)NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)n1
InChIKey: PFDFRLNPTIIBMZ-ILVYDWRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 508.58, ALogP 2.12, HBA 9, HBD 4, PSA 141.18, QED 0.48
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIKey: OTANBUYVYSZGBE-QVIHXGFCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-tagged human PPARdelta LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 472.46, ALogP 6.98, HBA 5, HBD 1, PSA 80.48, QED 0.34
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)c(F)ccc3[nH]2)n1
InChIKey: NMVCGKNFKFBKLO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.42, ALogP 2.67, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1Cc1ccccc1
InChIKey: HQHBNXAESHKMIQ-WUTGNFJJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 702.89, ALogP 4.22, HBA 8, HBD 2, PSA 134.35, QED 0.17
Compound (SMILES): O=c1[nH]c(C(F)(F)F)nc2cnccc12
InChIKey: XRSGBIHEPAYDKE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human KDM4C using biotinylated H2N-ARTKQTAR(KMe3)STGGKAPRKQLA-NTPEGBiot as substrate after 30 mins using 3 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 215.13, ALogP 1.34, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)c(-c2ccccc2)c1
InChIKey: DSMPSZKEDOMDHY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.45, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(c1cc2c(-c3ccc(F)cc3)cccc2s1)N1CCOCC1
InChIKey: JJHSPFJYDJOPFA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of [gamma33P]ATP measured after 30 mins by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.41, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCC(=O)N1CC[C@@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: XZTVMQMWAPLTFI-CYBMUJFWSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 382.47, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.73
Compound (SMILES): CC(=O)c1ccc(OCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: ALCYGBKZIXJPOZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 354.45, ALogP 2.79, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): Cc1cc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IYEVEBSAVHGBPY-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 533.48, ALogP 4.99, HBA 4, HBD 5, PSA 128.3, QED 0.14
Compound (SMILES): CC/C=C\C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: AFZIZZRKADLGAJ-KTKRTIGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 559.69, ALogP 5.74, HBA 8, HBD 2, PSA 87.55, QED 0.23
Compound (SMILES): Nc1nc(-c2cccc(CO)c2)nc2sc(-c3ccccc3)nc12
InChIKey: JSVSRNHXYPGLRB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 334.4, ALogP 3.49, HBA 6, HBD 2, PSA 84.92, QED 0.6
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C3CC3)ccc1-2
InChIKey: WOOAASQLIKZGJI-SUNYJGFJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 464.5, ALogP 4.29, HBA 8, HBD 1, PSA 94.4, QED 0.58
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)c(F)c1
InChIKey: BXOTUFWBXZIMMA-HXUWFJFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.69, ALogP 5.61, HBA 6, HBD 3, PSA 93.45, QED 0.24
Compound (SMILES): O=C(c1c2c(nn1-c1ccc(F)cc1)CCC(NCc1ccc(F)cc1)C2)N1CCCCC1
InChIKey: SMVFIZSERNBAJQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.53, ALogP 4.42, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Br)ccc2C(=O)OC)c1=O
InChIKey: BODIBWMUDWNFME-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP8 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2)cc1
InChIKey: SCUFZIUNKCLTOL-FQEVSTJZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.61, ALogP 1.49, HBA 5, HBD 4, PSA 133.47, QED 0.38
Compound (SMILES): COc1cc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)cc(OC)c1
InChIKey: SXMIBJYDUSTCDO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)CC1
InChIKey: SQPBHMYMFCISEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 533.58, ALogP 5, HBA 6, HBD 2, PSA 110.44, QED 0.41
Compound (SMILES): CNCCN1CCCC1
InChIKey: GYGYDOOXVKDZCF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 128.22, ALogP 0.3, HBA 2, HBD 1, PSA 15.27, QED 0.59
Compound (SMILES): Cn1c(Nc2cccc(-c3cncnc3)c2)cc(=O)n(O)c1=O
InChIKey: VUPOVUBXSSFCFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 311.3, ALogP 0.98, HBA 8, HBD 2, PSA 102.04, QED 0.7
Compound (SMILES): CC/C=C\C(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: KSQXFPXLNKIUTF-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 552.68, ALogP 5.16, HBA 9, HBD 2, PSA 111.34, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O
InChIKey: YFMMQZLMZWRGFK-NBIMRMOJSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 3273.55
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cncc(Cl)c2)s1
InChIKey: XUPYCHMBUNHQEX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in J-Lat 10.6 cells harboring LTR driven GFP reporter co-expressing CMV driven RFP reporter assessed as LTR-driven gene expression incubated for 48 hr by FACSCalibur flow cytometry
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.79, ALogP 3.3, HBA 5, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): CCC(=O)NCC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIKey: OLGYUCMAKXEACW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged cKIT T670I mutant (544 to 935 residues) (unknown origin) expressed in Sf9 cells using Poly(4:1 Glu, Tyr) peptide as substrate after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 651.69, ALogP 7.45, HBA 7, HBD 3, PSA 114.05, QED 0.16
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1
InChIKey: ODBJBEMGFKUTHU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.49, ALogP 5.05, HBA 5, HBD 0, PSA 38.88, QED 0.46