lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCCOC)nc2N1C1CCCC1
InChIKey: MKMWADKTKCUOBJ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 344.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 536.68, ALogP 4.42, HBA 8, HBD 2, PSA 108.92, QED 0.43
Compound (SMILES): O=C(NCc1cccc(=O)[nH]1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: MFUHCHYTTASJAE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.49, ALogP 1.97, HBA 6, HBD 4, PSA 115.56, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](c2ccc(OCCN)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ABAFVKWZUCHYKF-VSFCYXQXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1640.84
Compound (SMILES): COc1cccc(F)c1-c1ccccc1/C=N/OCCN1CCC(C(=O)O)C1.Cl
InChIKey: AYXYVAACGRBCMO-PUZWSPMBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.42, ALogP 3.26, HBA 5, HBD 1, PSA 71.36, QED 0.43
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5cccc([N+](=O)[O-])c5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: HXWHGCXOIOPDNG-CNRPVLOSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 1 min for 7 mins by fluorimetric method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 548.53, ALogP 4.4, HBA 12, HBD 4, PSA 184.48, QED 0.15
Compound (SMILES): CCCCCOc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIKey: WXTAOOXBNIHRTR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from human P2Y14R expressed in CHO cells measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 510.64, ALogP 6.34, HBA 6, HBD 2, PSA 89.27, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1
InChIKey: CZIDCIQDRCJIGE-QHCPKHFHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 511.56, ALogP 3.13, HBA 6, HBD 3, PSA 144.32, QED 0.42
Compound (SMILES): CCc1cc(OC)c(Cl)cc1-c1cn2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cc2n1
InChIKey: OEIQIWNAVTYSEC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 475.01, ALogP 3.84, HBA 6, HBD 0, PSA 67.15, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](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](CCCNC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: RAAYPUBWKPHFCW-NEXNKEQSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1866.16
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21
InChIKey: YVXSSTJTNVIYIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.56, ALogP 2.85, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(O)c2F)CC1
InChIKey: YQGDKQFUKAFADK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 361.8, ALogP 3.92, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1ccc(Cl)c(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: KDAYMLCFQCRZOT-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Assay (coming soon)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.91, ALogP 6.13, HBA 3, HBD 1, PSA 70.5, QED 0.37
Compound (SMILES): Cc1ccccc1[Te]Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ANUQCVBWDXVQAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.95
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccc(F)c2)cc1.Cl
InChIKey: VTKMXAXGCSVRBD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 485.58, ALogP 4.41, HBA 5, HBD 2, PSA 99.6, QED 0.47
Compound (SMILES): Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3c(Br)cccc32)cn1
InChIKey: LISMEBVADPOBBY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.67, ALogP 5.1, HBA 4, HBD 0, PSA 43.6, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F
InChIKey: PXEJTESISIAKFN-RFVHGSKJSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 436.3, ALogP 2.88, HBA 4, HBD 3, PSA 107.19, QED 0.63
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIKey: FKHVTQQFARSOBP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 433.62, ALogP 5.06, HBA 4, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: HKAMZPHBOUTAED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 478.04, ALogP 4.77, HBA 4, HBD 2, PSA 50.85, QED 0.34
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCN
InChIKey: JTICSMPQQVDYOJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after 120 mins by scintillation counting method
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 426.55, ALogP 0.77, HBA 8, HBD 3, PSA 104.43, QED 0.2
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: DUJMHEBMAPADNS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 41.61 nM (pChEMBL 7.380000114440918)
Descriptors: MW 518.54, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): Cn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)cn1
InChIKey: WLNUWIVRIWWYRQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.51, ALogP 3.58, HBA 7, HBD 3, PSA 105.2, QED 0.32
Compound (SMILES): CCC1Cc2ccccc2N1C(=O)c1cnn(-c2nc(C)cc(=O)[nH]2)c1C
InChIKey: MBVMXHNTLDUOLU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.42, ALogP 2.55, HBA 5, HBD 1, PSA 83.88, QED 0.78
Compound (SMILES): CCn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1
InChIKey: VXYPFSFTSMSILI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.33, ALogP 1.9, HBA 6, HBD 1, PSA 91.77, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1ncc(Cl)c(=O)[nH]1
InChIKey: MKZKCVLOUKVQPO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.81, ALogP 2.12, HBA 5, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): Nc1nc(-c2ccccc2)nc2ccccc12
InChIKey: AEEMTZOWFJHGNW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 221.26, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Nc1ncnc(NCC2CCN(C(=O)C3=CCC3)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: SKYYKCUFKTXHJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.56, ALogP 4.89, HBA 6, HBD 2, PSA 93.37, QED 0.53
Compound (SMILES): CCNC(=O)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC(F)(F)CC5)cc4CC[C@H]3[C@H]12
InChIKey: CDHZSPFADLENEY-OLGJDEQHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 1371 nM (pChEMBL 5.860000133514404)
Descriptors: MW 502.65, ALogP 4.97, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): OC(COc1ccccc1)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: HXDSGFUWIJHMJD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.01, ALogP 5.17, HBA 4, HBD 1, PSA 45.59, QED 0.57
Compound (SMILES): COC(=O)[C@H](CO)[C@@H]1C(CO)=C(C)C[C@H]1O
InChIKey: GELIXBBRVFNMOP-BBBLOLIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST tagged recombinant human PTP1B catalytic domain (1 to 321 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 5 mins for 30 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 230.26, ALogP -0.54, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)C1
InChIKey: UMELHOMADMVMKP-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 394.4, ALogP 0.63, HBA 8, HBD 3, PSA 152.56, QED 0.59
Compound (SMILES): CN1CCN(Cc2cccc(-c3cccc(-c4cn([C@H]5CN6CCC5CC6)nn4)c3)c2)CC1
InChIKey: ZCDFRSRFXXUSFF-MHZLTWQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.61, ALogP 3.63, HBA 6, HBD 0, PSA 40.43, QED 0.6
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1cccc(Cl)c1
InChIKey: BLYMWXURXYWSAD-CORHXNOQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 18087 nM (pChEMBL 4.739999771118164)
Descriptors: MW 486.1, ALogP 7.58, HBA 4, HBD 0, PSA 47.89, QED 0.32
Compound (SMILES): O=C(CCC1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc(Br)cc1)NCc1ccc(C(=O)NO)cc1
InChIKey: ZPPFSWHUYYRAEX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 565.42, ALogP 4, HBA 5, HBD 3, PSA 119.05, QED 0.21
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(C3CCCC3)ccc12
InChIKey: KMZJAZMJHPDDPI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.9, ALogP 6.1, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: VKTRWDRNEMQJTJ-QCNRFFRDSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.24, ALogP -2.01, HBA 10, HBD 5, PSA 197.75, QED 0.3
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NC3CCCC3)c2Cc2ccccc2)n1
InChIKey: VLFIZFPYDYBGGO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.45, ALogP 2.53, HBA 5, HBD 2, PSA 92.67, QED 0.71
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCN2CCC[C@@H]2C1
InChIKey: LNDLCVWOBHWRLU-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.39, ALogP 0.13, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(N)=O)ccc4n3CCOC)ccc21
InChIKey: IXYWOOOEFVLPLX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 412.49, ALogP 4.58, HBA 5, HBD 1, PSA 75.07, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccccc3)ncn2)c1
InChIKey: KHRUMVHQUZEIOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 345.41, ALogP 3.96, HBA 5, HBD 3, PSA 78.94, QED 0.57
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1F
InChIKey: UUDZPRVADGBYBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 4.19, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cl.NCc1cc(NCc2cccc(C(=O)Nc3ccccc3)c2)ncn1
InChIKey: OKRBOGKKNBIOCH-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 333.4, ALogP 2.8, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): Br.Br.COc1cc(OC)c(-c2cn3ccc(N4CCCC4)nc3n2)cc1C#N
InChIKey: HTRZOEHNMFKUKR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.39, ALogP 2.89, HBA 7, HBD 0, PSA 75.68, QED 0.72
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1
InChIKey: XZRIDRASPFEZIN-CMDGGOBGSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.43, ALogP 5.12, HBA 3, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): CN(CC(F)F)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: GZPCMXSPAJZLMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 473.51, ALogP 2.56, HBA 6, HBD 2, PSA 118.28, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)NCCCn2cncc2C)cc1OC
InChIKey: YMTVHXYNSPQUBD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 317.39, ALogP 1.96, HBA 5, HBD 1, PSA 65.38, QED 0.76
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: FJGNCKIPBKWGFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.62, ALogP 5.58, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(O)c2Br)CC1
InChIKey: ZHALVSFOXBQCRM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 422.71, ALogP 4.54, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): Cc1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cnc1N
InChIKey: HPWXZEVJFZKRBB-ZIBIDDQLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 482.51, ALogP 5.93, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IFGKWHBLHZOUBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 507.56, ALogP 0.62, HBA 10, HBD 5, PSA 215.39, QED 0.3
Compound (SMILES): O=C(O)c1ccc(CNc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: DCHBNTMKXFYQGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 472.85, ALogP 6.99, HBA 4, HBD 2, PSA 75.36, QED 0.32
Compound (SMILES): CCOC(=O)NCCCC(=O)NCCC(C)C
InChIKey: LTJOEMDFQDIVGL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 244.33, ALogP 1.67, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CC(C)C[C@@H](OC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: GCAXQXOSZUNUBK-JGVFFNPUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-terminally tagged human recombinant GCP2 (44 to 750 residues) extracellular domain expressed in Drosophila melanogaster S2 cells preincubated for 20 mins followed by [3H]-NAAG addition and measured after 20 mins by liquid scintillation counting assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 305.28, ALogP 0.53, HBA 5, HBD 4, PSA 150.23, QED 0.48
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: GGVWIGDCUUVFSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 648.68, ALogP 6.01, HBA 8, HBD 1, PSA 93.23, QED 0.16
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C#N)cc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KNKUVTZTBYCYJD-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 555.77, ALogP 8.26, HBA 3, HBD 0, PSA 47.34, QED 0.18
Compound (SMILES): O=C(NCCCCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: XYHDWYWQKGKACZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.5, ALogP 3.4, HBA 6, HBD 6, PSA 139.12, QED 0.23
Compound (SMILES): Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(CN)COC2)c1
InChIKey: UXZAPNVTOAXLTD-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.36, ALogP 3.18, HBA 4, HBD 2, PSA 76.82, QED 0.75
Compound (SMILES): CCN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)CCC1=O
InChIKey: CVQVNGLJRVYAAY-LJQANCHMSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.56, ALogP 3.88, HBA 5, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): Cc1cnc([C@]2(CNC(=O)c3cc4cc(Cl)ccc4o3)NC(=O)NC2=O)n1C
InChIKey: SPAODDWHKVLWKW-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.81, ALogP 1.59, HBA 6, HBD 3, PSA 118.26, QED 0.57
Compound (SMILES): CC(C)Oc1cc(-c2cncc(-c3cnn(C4COC4)c3)c2)ccc1C(N)=O
InChIKey: FXMBSEOFWALADX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.43, ALogP 3.07, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: LGLGWAHCGXUPLD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 527.07, ALogP 5.92, HBA 5, HBD 1, PSA 62.51, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1F)nc(C(O)(c1ccccc1F)c1ccccc1F)n2CCO
InChIKey: YOEHKGNCOVTPQZ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.46, ALogP 2.38, HBA 6, HBD 3, PSA 118.44, QED 0.39
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CC(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: WNLZXWKRUIEXHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.49, ALogP 3.44, HBA 8, HBD 2, PSA 99, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(OC)c(OC)c3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: SBPZBMNNCXGRND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 12.57 nM (pChEMBL 7.900000095367432)
Descriptors: MW 547.62, ALogP 3.37, HBA 10, HBD 3, PSA 130.18, QED 0.32
Compound (SMILES): C[15NH]CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: KNFNDAAIWGEOTB-CPZJZEHKSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.51, ALogP 2.61, HBA 7, HBD 3, PSA 78.94, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCN3CCC[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KDXJRPTYKJFHPJ-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.41, ALogP 0.44, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): FC(F)(F)Oc1ccccc1Oc1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1Cl
InChIKey: MDFMPBNQEHUZNZ-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 523.97, ALogP 5.78, HBA 6, HBD 2, PSA 71.54, QED 0.39
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@@H](N)CC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: JQHHQYQJPGIYHH-YLYUIZQTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1089.36
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](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](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: NZOUFHQBRJPOCN-YWNKRGPESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1933.21
Compound (SMILES): Cc1nn(-c2ccc3c(c2)CNC3)c(C)c1-c1ccc(F)cc1
InChIKey: VBZUNQYMPCKRHD-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.37, ALogP 3.9, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1cccc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)c1
InChIKey: UTRRRVIQNWZMLA-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 324.38, ALogP 1.78, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(c1cc2ncccc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: JZWZIKZZZZQMOK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.41, ALogP 1.79, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): O=c1[nH]cc(S(=O)(=O)Nc2cccc(-c3cn(-c4cccc(Cl)c4)nn3)c2)c(=O)[nH]1
InChIKey: PUMIXZKHQZSUSJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 444.86, ALogP 1.77, HBA 7, HBD 3, PSA 142.6, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: XXUASUXQABMQQU-RKNLPEHYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 677.81, ALogP 4.73, HBA 6, HBD 4, PSA 181.45, QED 0.05
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)cc1
InChIKey: XIBPFOOTGIAJOB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 393.45, ALogP 5.04, HBA 4, HBD 2, PSA 70.39, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(C)(C)C)C(C)C
InChIKey: OYLGVVGHMQJBQJ-HXWBUDBESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 472.87 nM (pChEMBL 6.329999923706055)
Descriptors: MW 2535.99
Compound (SMILES): Cc1cncc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1
InChIKey: SMHHZIVODDCFSW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.46, ALogP 4.24, HBA 6, HBD 1, PSA 91.14, QED 0.63
Compound (SMILES): CN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ccc(C#N)cn4)ccc3OCC[C@@H]2S1(=O)=O
InChIKey: WHPBHJQRLDCBOO-FXAWDEMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 catalytic domain preincubated for 30 mins followed by QSY7-EISEVNLDAEFC-Europium-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.49, ALogP 1.16, HBA 8, HBD 2, PSA 150.77, QED 0.71
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)C[C@@H](C)N[C@H]2C
InChIKey: KOPGAENRAQJINH-SJORKVTESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): COc1ccc2cc(C(=O)NCc3nnc[nH]3)cnc2c1
InChIKey: ADGVZXRXWWEGLF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.29, ALogP 1.29, HBA 5, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC)C(C)C)C(C)(C)C)C(N)=O
InChIKey: OFSQSBPANOETGX-OHPYZEAMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 89.96 nM (pChEMBL 7.050000190734863)
Descriptors: MW 2770.41
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3ccnc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: PIFOKORQUYZORW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.31
Compound (SMILES): CC(C)N(C(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)C(C)C
InChIKey: ANNKWISOEPVJLP-JKIUYZKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 385.6, ALogP 4.82, HBA 2, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(C)(C(=O)O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: FTCQPTVCCDBGDC-MRVWCRGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.44, ALogP 3.42, HBA 4, HBD 3, PSA 86.99, QED 0.78
Compound (SMILES): Nc1ncnc2c1cnn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1
InChIKey: RTFNMQRUCBSQQW-BIIVOSGPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 330.33, ALogP -1.72, HBA 10, HBD 3, PSA 168.47, QED 0.59
Compound (SMILES): CCCCNC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
InChIKey: YRMUCVPGFWCPDD-UKTHLTGXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma (unknown origin)
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 352.84, ALogP 3.29, HBA 4, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C#N)c1OC
InChIKey: LJWNGIYAQBNOLI-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 392.39, ALogP 3.34, HBA 7, HBD 3, PSA 111.96, QED 0.59
Compound (SMILES): Cc1ccc(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)nc1
InChIKey: MGIQZTZYUIHPIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 3.52, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(O)C1CCC(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)CC1
InChIKey: MQQQKSRCNPESTA-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.43, ALogP 2.21, HBA 4, HBD 2, PSA 103.36, QED 0.85
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(C2CCN(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIKey: BWIXTYCDRRHEFX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 584.58, ALogP 3.98, HBA 10, HBD 2, PSA 135.12, QED 0.3
Compound (SMILES): CC(=O)O.COc1ccc(Cn2ccc3cc(Oc4cc(CN)ncn4)ccc32)cn1
InChIKey: QQRTUIFPESXJJJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 361.4, ALogP 3.13, HBA 7, HBD 1, PSA 88.08, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)Cc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: JQQKDLGRJHYKTN-ZIZDPRJYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.667 nM (pChEMBL 9.180000305175781)
Descriptors: MW 814.23, ALogP 3.68, HBA 8, HBD 3, PSA 171.71, QED 0.15
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccncc3)CC2)n1
InChIKey: IMNGYBILQSKDMH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 615.67, ALogP 2.08, HBA 12, HBD 0, PSA 131.7, QED 0.27
Compound (SMILES): O[C@H]1CCC[C@@H]1Nc1nc(C#Cc2ccc(Cl)s2)nc2[nH]cnc12
InChIKey: LQEBSTGWBDEIFR-QWRGUYRKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in Flp-In-HEK cell by radioligand binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.84, ALogP 2.79, HBA 6, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KFOZYNGWCVJKDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 676.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.48, ALogP -0.21, HBA 9, HBD 5, PSA 218.18, QED 0.35