lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(CN2CCO[C@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: ILFIXUVIBJYIDE-VFNWGFHPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.46, ALogP 3.52, HBA 9, HBD 2, PSA 113.35, QED 0.43
Compound (SMILES): C[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: OKODMCHGOYUBGY-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 289.21, ALogP 2.5, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cc2ccccc2o1.Cl
InChIKey: BPCAXPZUVUOWJK-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 345.36, ALogP 5.6, HBA 2, HBD 0, PSA 16.38, QED 0.6
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CNC(=O)c1cccc(c1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: OESWXMRPOGPDCY-WHTWLKBESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using peptide substrate by spectrophotometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 624.06, ALogP 4.24, HBA 9, HBD 4, PSA 168.81, QED 0.21
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@@]4(F)[C@@H]3[C@@H]4C)nccc2cc1C(N)=O
InChIKey: TXXWLJLVRXFEGV-JJPNKOBSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 359.36, ALogP 1.19, HBA 5, HBD 2, PSA 103.54, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)CN(CCOC)CCOC)c(C)c3)ncc2Cl)c1
InChIKey: GBIPSADCLLLTSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.08, ALogP 4.58, HBA 9, HBD 4, PSA 129.74, QED 0.19
Compound (SMILES): CCOc1cc(CN2CC3(CC([C@H]4CC[C@@H](C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: APRZSOBLBFMURG-GRGXKFILSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.61, ALogP 5.51, HBA 6, HBD 1, PSA 80.59, QED 0.48
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(CCc3ccc(O)cc3)C1=O)N2
InChIKey: VLSYQVCLFAZVNI-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.52, ALogP 2.47, HBA 6, HBD 3, PSA 107.43, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=[Se])NC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIKey: LZEMQGXPQKHRCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 9381.1 nM (pChEMBL 5.03000020980835)
Descriptors: MW 518.3
Compound (SMILES): COCC(NC(=O)N1CC(=O)Nc2cc(C)cnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: LBTBOARMGSQPKD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 424.38, ALogP 3.14, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): O=c1oc2c([N+](=O)[O-])cc(Br)cc2cc1-c1nnn[nH]1
InChIKey: MFVILTNAYLOGLV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 338.08, ALogP 1.64, HBA 7, HBD 1, PSA 127.81, QED 0.43
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(N3CCC(C(=O)O)CC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: OGZMFBFOBRMDGB-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 489.5, ALogP 4.07, HBA 6, HBD 3, PSA 128.26, QED 0.59
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](c3cn(Cc4ccccc4)nn3)[C@@]1(C)C[C@H]2OCOC
InChIKey: KRFALZSVXGDYMI-SJQNVCPQSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 685.86, ALogP 4.64, HBA 12, HBD 1, PSA 124.78, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCN1CCc2ccccc2C1
InChIKey: ZWIYUBCAUDUSLA-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.73, ALogP 6.41, HBA 4, HBD 0, PSA 42.01, QED 0.21
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)OC[C@H]3CC[C@@H]2[C@@]1(C)/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: UUIBQQJKIJXJJR-OIHIXKQISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.58, ALogP 5.84, HBA 5, HBD 0, PSA 65.49, QED 0.52
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(N2CCN(CCO)CC2)nc1N1CCCC(CO)C1
InChIKey: XNJVLRJGPUMHDH-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 16790 nM (pChEMBL 4.78000020980835)
Descriptors: MW 413.44, ALogP 1.3, HBA 7, HBD 2, PSA 86.86, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c(-c5cn[nH]c5)nccc4o3)NC(=O)NC1=O)C2
InChIKey: ZCUPUHPCEAGIMA-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.43, ALogP 1.92, HBA 7, HBD 3, PSA 142.45, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)CC1
InChIKey: JCCIFATWQJZIDU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLCbeta fused M5 receptor assessed as increase in intracellular calcium level measured for 2.5 mins by Fluo-8-AM dye-based fluorescence assay
Measurement: EC50 = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 448.45, ALogP 4.77, HBA 6, HBD 1, PSA 79.96, QED 0.62
Compound (SMILES): O=c1c(/C=N/c2ncccc2O)coc2ccc(Br)cc12
InChIKey: TZRUTPBYKUERFA-CNHKJKLMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 345.15, ALogP 3.41, HBA 5, HBD 1, PSA 75.69, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cn[nH]c3n2)cc1
InChIKey: MWINFFOPTSOXJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5C(F)F)cc4Cl)C3)ncc(Cl)c12
InChIKey: NIYMWAUKEZOKLD-SECBINFHSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.3, ALogP 3.64, HBA 9, HBD 2, PSA 127.99, QED 0.42
Compound (SMILES): Nc1nc(N)c2nc(/C=C/c3ccc(F)cc3)ccc2n1
InChIKey: QDPBWDKSPBFUEV-ZZXKWVIFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 281.29, ALogP 2.5, HBA 5, HBD 2, PSA 90.71, QED 0.75
Compound (SMILES): CC1(C)C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2ccc(F)c(O)c21
InChIKey: ZILACWFNZFWDAS-GHTZIAJQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human progesterone receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.41, ALogP 4.5, HBA 4, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4cccnc4)cc3c21
InChIKey: SCURZVUAIRXUIF-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 4.79, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): CCNC(=S)NNC(=O)Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21
InChIKey: MLJXYKPPYLOQMG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.31, ALogP 2.74, HBA 4, HBD 3, PSA 70.98, QED 0.56
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: CIGPSIAAKQPWFG-RKGCBODKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 774.92, ALogP 2.12, HBA 7, HBD 7, PSA 210.05, QED 0.07
Compound (SMILES): O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C1\CCCc2cnccc21
InChIKey: BGAIRMZDXXRYGH-XTCLZLMSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 386.45, ALogP 4.14, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KSHSPHPLCMNIBH-BYRIPPSCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 546.79, ALogP 7.97, HBA 4, HBD 0, PSA 60.44, QED 0.36
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2sc(Br)cc21
InChIKey: UBCVGEJHLFBQIU-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.23, ALogP 4.25, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CC1NC(NCCC[C@H](N)C(=O)O)=NC1=O
InChIKey: KGQMQNPFMOBJCY-GDVGLLTNSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to human C-terminal His-tagged RAGE domain V (24 to 125 residues) expressed in Escherichia coli BL21(DE3) by tryptophan fluorescence assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 228.25, ALogP -1.36, HBA 5, HBD 4, PSA 116.81, QED 0.43
Compound (SMILES): c1ccc(CCN2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HLEBHJDGJVLHOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 452.61, ALogP 3.71, HBA 6, HBD 0, PSA 50.08, QED 0.39
Compound (SMILES): CNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: QWSTVNCCNITNGB-WCYRKSIYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect cells after 120 mins
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 526.69, ALogP 5.71, HBA 7, HBD 3, PSA 107.09, QED 0.26
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn(C)nc34)c(C)cn2)c1
InChIKey: UYZDSFCHKXJVFB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.4, ALogP 4.53, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): CCN(C)S(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: KWMGFSZGEORFBE-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 338.44, ALogP 0.71, HBA 5, HBD 2, PSA 94.22, QED 0.81
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(NS(C)(=O)=O)ccc21
InChIKey: FMMPFLXMWHZVTQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.44, ALogP 3.33, HBA 4, HBD 1, PSA 68.17, QED 0.72
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccccn2)no1
InChIKey: SLTNSOBKNWIRQE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 231.25, ALogP 2.45, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): O=C(O)CCC(=O)OCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: WJVRARWEIGXDLS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 680.56, ALogP 8.32, HBA 7, HBD 2, PSA 123.51, QED 0.08
Compound (SMILES): c1ccc(Nc2ccnc3cc(-c4cnn(C5CCOCC5)c4)ccc23)cc1
InChIKey: FQZFQKGFQOQMPX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 370.46, ALogP 5.19, HBA 5, HBD 1, PSA 51.97, QED 0.54
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(C[Si](C)(C)C)c(=O)n1Cc1ccccc1
InChIKey: ZHNYNBJRGLXCLN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 408.53
Compound (SMILES): N#Cc1c2c(c3nncn3c1Cl)CN(Cc1ccccc1)CC2
InChIKey: DKENVSHNKFNIDD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.79, ALogP 2.81, HBA 5, HBD 0, PSA 57.22, QED 0.68
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCNC2)cc1F
InChIKey: SBBAFQFNVBQQLF-JTQLQIEISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 404.92, ALogP 3.15, HBA 6, HBD 3, PSA 83.12, QED 0.69
Compound (SMILES): NC(=O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3
InChIKey: JISSSAVHYKGFHT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 287.38, ALogP 3.4, HBA 1, HBD 1, PSA 43.09, QED 0.91
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(COC(C)=O)c2)ccc1S(N)(=O)=O
InChIKey: NMMUFHZJXQMMJP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-Aldosterone from MR in rat renal soluble fraction measured after 18 hrs in presence of glucocorticoid receptor antagonist RU-486 by liquid scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 522.5, ALogP 4.34, HBA 6, HBD 2, PSA 124.79, QED 0.44
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCOCCCCc2ccccc2)C1
InChIKey: QCZAQDDIFCRXPX-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 279.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 467.61, ALogP 3.02, HBA 7, HBD 1, PSA 66.65, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCN1CCCC1
InChIKey: YOBAAIRRDJUNFP-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 37140 nM (pChEMBL 4.429999828338623)
Descriptors: MW 380.49, ALogP 4.21, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)ncn1
InChIKey: IKWAHDIIMJIGSD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.9, ALogP 6.1, HBA 5, HBD 3, PSA 71.1, QED 0.39
Compound (SMILES): COc1ccc(F)cc1-c1cc2c(NC(Cc3cccc(F)c3)P(=O)(O)O)ncnc2s1
InChIKey: XTTMCFOWFGAVIW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.43, ALogP 4.8, HBA 6, HBD 3, PSA 104.57, QED 0.33
Compound (SMILES): COc1ccc2c(c1)/C(=C1\Nc3ccccc3\C1=N/OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2
InChIKey: OXFMTURCMJXJOI-CIPASKSUSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of full length human C-terminal His6-tagged CDK1/N-terminal GST-tagged CyclinB expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 513.5, ALogP 0.02, HBA 11, HBD 6, PSA 171.33, QED 0.17
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCC(=O)O
InChIKey: WFYVBMUCOMDOEM-RTMXLORFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 756.86, ALogP 0.74, HBA 8, HBD 8, PSA 247.35, QED 0.08
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: HEMFWKAQJGDJCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 509.61, ALogP 4.58, HBA 7, HBD 2, PSA 100.35, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCC3CCN(C)CC3)ncn2)CC1
InChIKey: LKMCVOPCAQBIKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 601.07, ALogP 6.13, HBA 6, HBD 3, PSA 99.25, QED 0.29
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(C#N)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZEPHBHNMKKSYEJ-DYXDTQHNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 566.51, ALogP 3.37, HBA 7, HBD 1, PSA 128.94, QED 0.45
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: ASKFVGDCSZDZIB-SOKXZRSZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 278.35, ALogP 2.39, HBA 4, HBD 0, PSA 48.06, QED 0.34
Compound (SMILES): COc1ccc2sc(NC3=NCC4(CN5CCC4CC5)N3)nc2c1
InChIKey: RDSAZNGIGOGIEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.46, ALogP 2.14, HBA 7, HBD 2, PSA 61.78, QED 0.87
Compound (SMILES): CC1CCc2c(sc3nc(Cc4ccccc4)[nH]c(=O)c23)C1
InChIKey: RIXLNVPBPAISES-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.42, ALogP 3.7, HBA 3, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1C
InChIKey: PSGYFMMJGOKSOX-WOJGMQOQSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 324.41, ALogP 3.43, HBA 6, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): O=C(OC[C@H]1OC(OC(=O)c2ccc(O)c(O)c2)[C@H](OC(=O)c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: DERFVVABAQZHPY-ZZXCWJHESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 694.55, ALogP 2.52, HBA 17, HBD 8, PSA 276.27, QED 0.07
Compound (SMILES): c1cc(-c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)[nH]n1
InChIKey: YZJFWAWKNOUEIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.52, ALogP 3.99, HBA 7, HBD 2, PSA 85.86, QED 0.66
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=C(I)C(=O)[C@](C)(C(=O)N6CCNCC6)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: MDILDDIPDNPOOI-HJTWUCFBSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs by protease-enzyme coupled assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 660.68, ALogP 6.36, HBA 4, HBD 1, PSA 66.48, QED 0.26
Compound (SMILES): O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC2C=C(S(=O)(=O)Nc3ncccn3)C=CC21
InChIKey: NZCBZLXDFDDAAE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.51, ALogP 2.59, HBA 6, HBD 2, PSA 120.94, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: IETGNPWDJMSKGZ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 308.35, ALogP 2.44, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): COc1cc(CC(C)C)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIKey: GCHWFUJFZLTVDR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 449.59, ALogP 5.21, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cccc12
InChIKey: CIZGMOQTMITLCC-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.86, ALogP 2.65, HBA 8, HBD 2, PSA 115.1, QED 0.52
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KHPFNNXMZUYGKG-LZQZFOIKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 392.46, ALogP -2.61, HBA 8, HBD 7, PSA 180.16, QED 0.27
Compound (SMILES): Cc1ncccc1-c1c(NC(=O)c2cccc(-c3ncccc3C(F)(F)F)c2)cccc1C(F)(F)F
InChIKey: GXQQARVXYNJKOH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.43, ALogP 7.41, HBA 3, HBD 1, PSA 54.88, QED 0.3
Compound (SMILES): COc1ccc([C@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: HSHWJQGGJKYMDI-QPUJVOFHSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 348.25, ALogP 0.67, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): CCCCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: DALZUDKAGYMLEU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 516.69, ALogP 5.99, HBA 7, HBD 0, PSA 65.55, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AWIGMAKOGNKWFQ-ZRRBAXNSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1025.26
Compound (SMILES): Cc1cnc(-c2cc(F)ccc2F)cc1Nc1ccnc2cnn(CC(C)O)c12
InChIKey: PQZIGFJNJYUDOU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 395.41, ALogP 4.2, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C#Cc2ccc3[nH]ncc3c2)c1F)c1cccc(Cl)c1
InChIKey: FSTCJQHCYNMFSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 994.1 nM (pChEMBL 6)
Descriptors: MW 443.86, ALogP 4.7, HBA 3, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): O=C(CCCCCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12)NO
InChIKey: ORNKVDXXKWHXNG-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to BRPF1 (unknown origin) by Isothermal titration calorimetry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.42, ALogP 2.44, HBA 7, HBD 4, PSA 142.12, QED 0.23
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc12
InChIKey: VVVPTKRQLWUVJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 528.64, ALogP 6.39, HBA 9, HBD 2, PSA 126, QED 0.2
Compound (SMILES): O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1
InChIKey: KQGNAGYBPHWHON-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.94, HBA 1, HBD 3, PSA 68.88, QED 0.53
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3cccc(F)c3)c3ccccc23)CC1
InChIKey: UWDDCDBNGCLTCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.48, ALogP 2.76, HBA 5, HBD 0, PSA 45.55, QED 0.69
Compound (SMILES): CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cn2)OC1(C)C
InChIKey: PIWYVCKYRCHAKN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 485.27
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c1
InChIKey: GHTFRQMATAGSFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 518.36, ALogP 6.96, HBA 4, HBD 3, PSA 61.87, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#CC4(O)CCCC4)c3)nc2n(CCC)c1=O
InChIKey: NACSZQXZJDFEIU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.51, ALogP 1.88, HBA 8, HBD 2, PSA 110.73, QED 0.59
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(Cl)cc34)CC2)cn1
InChIKey: JPKULEBRBFVMLT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.86, ALogP 4.51, HBA 5, HBD 0, PSA 62.04, QED 0.67
Compound (SMILES): N#Cc1ncc(F)c(N(CCOc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)n1
InChIKey: AVAFNPHGLHNISR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 426.84, ALogP 3.96, HBA 7, HBD 0, PSA 80.5, QED 0.57
Compound (SMILES): CN(C/C=C/c1ccc(C(C)(C)C)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: IDYOUTGEWIYQAB-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 335.49, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCOC(=O)C(=O)CC(=O)c1cccc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIKey: VTUOVBNDZCZQBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer after 40 mins by ELISA
Measurement: IC50 = 6059 nM (pChEMBL 5.21999979019165)
Descriptors: MW 430.42, ALogP 3.59, HBA 9, HBD 1, PSA 131.27, QED 0.23
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@@]21C[C@@H](C)[C@H](OC)[C@@H](C)C1
InChIKey: WEUYFLJIIPRWIS-AQYDYDSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.5, ALogP 3.31, HBA 6, HBD 1, PSA 82.62, QED 0.85
Compound (SMILES): Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncc(-c2cnn(C)c2)c1
InChIKey: PLVJXCDUGVPNDW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 480.45, ALogP 4.71, HBA 6, HBD 2, PSA 101.8, QED 0.43
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccccc1
InChIKey: CEZCTOGNCCZCIM-BEFAXECRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.3, ALogP 4.12, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cn1nccc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc23)CC1
InChIKey: QJKOQCZUGZHHQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 378.41, ALogP 2.83, HBA 6, HBD 1, PSA 86.84, QED 0.76
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1cccs1.Cl
InChIKey: NKPTUWGARNSUGX-GGMFNZDASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 291.39, ALogP 3.79, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CNC(=O)c2ccccc2Cl)[C@@H]1O)c1ccccc1
InChIKey: GXUIAUGPTVLXNJ-HLIPFELVSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 404.85, ALogP 0.99, HBA 5, HBD 4, PSA 107.89, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCNC3)n2)CC1
InChIKey: YTWAAFXYVRVTTR-WUJWULDRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.89, ALogP 1.88, HBA 8, HBD 3, PSA 133.96, QED 0.49
Compound (SMILES): CN1[C@@H](c2nc(C(=O)O)co2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIKey: SDQGKDMQMLBURH-ZVUIFXONSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 544.41, ALogP 6.18, HBA 5, HBD 2, PSA 95.67, QED 0.41
Compound (SMILES): COc1ccccc1CNc1ncc(-c2ccc(CN(C)C)cc2)c2nncn12
InChIKey: RRJHFRSYECVXSF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.48, ALogP 3.47, HBA 7, HBD 1, PSA 67.58, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: NKTABQXNUQPKPN-YFYNTMKYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 3368.79
Compound (SMILES): CN(C)S(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: QQWBCDDFYNUQKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 613.72, ALogP 4.94, HBA 6, HBD 2, PSA 111.53, QED 0.27
Compound (SMILES): Cc1cc(Nc2cc(Cl)c(OC(F)F)c(Cl)c2)nc(N)n1
InChIKey: RQIDLSBVCAADGG-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 335.14, ALogP 4.02, HBA 5, HBD 2, PSA 73.06, QED 0.88
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)OCCCCBr)CCC3)cc1OC2(C)C
InChIKey: QGYMCRTYHSIPNE-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.44, ALogP 6.14, HBA 4, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): Cc1c(C(=O)N[C@H]2CCCC[C@H]2N)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: RUPJCIKDYFACJK-YADHBBJMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 619.49, ALogP 5.82, HBA 7, HBD 2, PSA 116.31, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: MTQMXGQOCFMRJO-FWQFGMEYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 2110.48