lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCC(N)=O)c2c1
InChIKey: MRZRJTZGNFPMNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 297.36, ALogP 2.77, HBA 4, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): O=C1C(=O)C(Nc2ccc3c(c2)B(O)OC3)C1Nc1ccc2c(c1)B(O)OC2
InChIKey: SWHLCYPINMHIMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 3075 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.96
Compound (SMILES): C=CC(=O)Nc1ncc(-c2ccccc2)s1
InChIKey: YBIRIJVIMIKKCX-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 230.29, ALogP 2.93, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)NC(=O)N1
InChIKey: LLSJWXAWACNRQA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.32, ALogP 2.65, HBA 4, HBD 2, PSA 80.57, QED 0.85
Compound (SMILES): Cc1c(N2CCN(CC3COc4ccccc4O3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: GDRJFVYUJABCEI-AZKKKJBWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 603.67, ALogP 3.31, HBA 9, HBD 1, PSA 94.96, QED 0.33
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cccc3c2C(=O)CC3)o1
InChIKey: WHYQTFFTGCKZHP-MOSHPQCFSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.43, ALogP 4.58, HBA 5, HBD 1, PSA 100.18, QED 0.62
Compound (SMILES): Clc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1
InChIKey: YDUKMCXMOCKPQZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 315.83, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)NCCn3cnnn3)c2)ncn1
InChIKey: XNFLWJSJQICQHU-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 354.37, ALogP -0.07, HBA 9, HBD 2, PSA 133.73, QED 0.57
Compound (SMILES): N#Cc1ccc(CNc2c(-c3ccc4nccn4c3)nc3ccccn23)cc1
InChIKey: GKIQQRHIFTZLFJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 87390 nM (pChEMBL 4.059999942779541)
Descriptors: MW 364.41, ALogP 4.13, HBA 6, HBD 1, PSA 70.42, QED 0.52
Compound (SMILES): CN1C(=O)Cc2cc(Sc3nn([C@H]4C[C@H](O)[C@@H](COS(N)(=O)=O)O4)c4ncnc(N)c34)ccc21
InChIKey: ZKQUHMJFSOHGIK-GZBFAFLISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 507.55, ALogP -0.05, HBA 12, HBD 3, PSA 188.78, QED 0.41
Compound (SMILES): COP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1F
InChIKey: JHEJFMJOZLLAAD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.25, ALogP 6.14, HBA 4, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GNWLUOSKECFKAT-XCAUMMLGSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2854.43
Compound (SMILES): O=C(OC[C@H]1OC(OC(=O)c2ccc(O)c(O)c2O)[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIKey: OASOWVSDFOIYRU-UTWXLTRVSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)c(F)c1
InChIKey: QTFDNHMRWRHFGL-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.66, ALogP 5.36, HBA 6, HBD 3, PSA 93.45, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)c2ccccc2)CC1
InChIKey: DMWKVBQWFQZLBS-NDEPHWFRSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 4.41, HBA 5, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2
InChIKey: HYMCVDDWZHBQOW-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.8, ALogP 4.86, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): COc1cc(CCn2cnc3ccc(S(=O)(=O)N(C)C)cc3c2=O)cc(OC)c1
InChIKey: HBISQTBGMOSBIA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.49, ALogP 1.91, HBA 7, HBD 0, PSA 90.73, QED 0.58
Compound (SMILES): O=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4noc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: JDQQWZLAVFZPBI-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 528.49, ALogP 4.91, HBA 8, HBD 2, PSA 125.72, QED 0.34
Compound (SMILES): CC1CCc2ccccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: UGPVCHCCEJAXDR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.36, ALogP 3, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O
InChIKey: DHHGEQQFOKVMEJ-LHFXDUKPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1839.29
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2
InChIKey: PDRDJMMDVAHCEE-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 446.3, ALogP 3.61, HBA 5, HBD 2, PSA 92.7, QED 0.73
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: UNHBMNRSRMFUBX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 497.48, ALogP 4.58, HBA 7, HBD 2, PSA 104.29, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2ccc(F)c(F)c2)CCN1C(=O)C(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: GXDPDPWEYNCDFS-LLVKDONJSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.38, ALogP 2.08, HBA 5, HBD 2, PSA 98.65, QED 0.62
Compound (SMILES): CC(=O)N[C@H](C(=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)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O)[C@@H](C)O
InChIKey: FVOFJUUNGCZWNZ-PNCVTYTPSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1793
Compound (SMILES): FCCOc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: GSEMJTPMJBMBRO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.38, ALogP 2.56, HBA 5, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: LUNUIMOXFQKTRI-BCKNICMISA-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 = 12912 nM (pChEMBL 4.889999866485596)
Descriptors: MW 2510.84
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NNCCC#N)cc1.O=C(O)C(F)(F)F
InChIKey: OJAQYXCOIGRQFF-CALJPSDSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 401.51, ALogP 3.36, HBA 4, HBD 4, PSA 92.74, QED 0.24
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: HHSMBKNGYRHBKC-NEXKANLYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 3200.69
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: URXYIEHEYCMTHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.44, ALogP 4.35, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): C[C@H](C(=O)Nc1cc(-c2cccc(Cl)c2)no1)[C@@H]1CCN(C#N)C1
InChIKey: MLSIFLHNCUDDIH-WCQYABFASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.8, ALogP 3.37, HBA 5, HBD 1, PSA 82.16, QED 0.86
Compound (SMILES): COc1cc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: KDQMNWLPMNYSNX-CMDGGOBGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 516.02, ALogP 4.98, HBA 8, HBD 1, PSA 82.15, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C)nc2-c2cc3cnccc3s2)n1
InChIKey: MAMBYTIDCODOCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.53, ALogP 5.98, HBA 5, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(-c3cc4ccccc4o3)ccnc2c1O
InChIKey: FOXYYCJUQCUSPX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 417.47, ALogP 4.01, HBA 6, HBD 2, PSA 87.83, QED 0.48
Compound (SMILES): CCCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: BIHJIEXMQHTXCC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.89, ALogP 5.1, HBA 4, HBD 0, PSA 39.3, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccccc1)N(C)C
InChIKey: LGUNAZMQJSOQTG-YJBOKZPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) assessed as reduction in intracellular cAMP accumulation
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 345.51, ALogP 3.15, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: SYMKCFZAKBFWFY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.39, ALogP 2.24, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CC(C)n1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1
InChIKey: XWIKULBVOHHEFY-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 468.92, ALogP 4.2, HBA 8, HBD 2, PSA 97.86, QED 0.42
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIKey: FOAPLWNJEPMPHU-KNYNVIOESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins after substrate addition by HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 806.99, ALogP 4.89, HBA 15, HBD 2, PSA 185.8, QED 0.13
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(COCc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZSKFPKVHQIXSSM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1125.16
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)cc4)(C2)C3)cn1
InChIKey: ZALNMHMJXFINHH-XTWGIRIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.48, ALogP 3.98, HBA 6, HBD 1, PSA 60.56, QED 0.73
Compound (SMILES): CC(=O)c1cccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)c1
InChIKey: SNPFPOUPMSCYIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 439.54, ALogP 6.06, HBA 6, HBD 1, PSA 71.95, QED 0.2
Compound (SMILES): O=C(O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XBPGQYOSBXOJNK-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 5 mins by chromatographic analysis
Measurement: IC50 = 329.34 nM (pChEMBL 6.480000019073486)
Descriptors: MW 269.17, ALogP 0.56, HBA 6, HBD 4, PSA 158.2, QED 0.15
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ABZBNXFGYUSVCJ-UYMKNZQYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in human cells by cell based assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 909.1, ALogP 5.75, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): CCNC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.Cl
InChIKey: TZQMGDARWIZQGF-NRQLCLFFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 562.72, ALogP 2.2, HBA 5, HBD 5, PSA 145.66, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: QTLRRNZKAWBUCH-BRQCNEMXSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 2077.37
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccc(Cl)cc2F)c1=O
InChIKey: POVRODIMIXSWBA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.85, ALogP 3.58, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1ccc(Cl)cc1.Cl
InChIKey: OYWQSCWALWFQRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3162 nM (pChEMBL 5.5)
Descriptors: MW 438.02, ALogP 5.85, HBA 2, HBD 2, PSA 48.13, QED 0.37
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: XFLAQLCDMJRPFH-FQEVSTJZSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.48, ALogP 4.82, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)cc1
InChIKey: CFBABEXMQRIUGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)ccc2[C@H](Cn2ccnc2)NC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIKey: WVTISNXXWFIIOL-BHVANESWSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 635.7, ALogP 8.25, HBA 7, HBD 1, PSA 95.07, QED 0.16
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(Oc5cccc(F)c5)nn34)cc2s1
InChIKey: FKYXSHTZUMEPFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET Y1230H mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 566.64, ALogP 4.27, HBA 11, HBD 2, PSA 118.8, QED 0.28
Compound (SMILES): NC(=O)c1cnn2cc(-c3ccccc3)cc2c1NC1CCCC1
InChIKey: OVUSFNJGCQBCCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.4, ALogP 3.45, HBA 4, HBD 2, PSA 72.42, QED 0.77
Compound (SMILES): c1ccc2c(c1)CCO[C@]21CC[C@H](NCC2CCCCC2)CC1
InChIKey: AQZKAHGFUOVNTK-XUTJKUGGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 313.49, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](N(C)C(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: BOZUVSNWZVNGQR-MUVJKTISSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1031.27
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(C[C@H](C)N)cc3)ccc12.Cl.Cl
InChIKey: ODTYJFOVZNVJTB-GXKRWWSZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 291.4, ALogP 3.68, HBA 3, HBD 2, PSA 64.93, QED 0.77
Compound (SMILES): Cc1ncccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1
InChIKey: MTUPGJQHSBTODA-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 610.66, ALogP 4.25, HBA 8, HBD 1, PSA 89.39, QED 0.3
Compound (SMILES): Clc1ccc(CNC[C@@H]2C[C@@H]2c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: OCGHQROZTRFTIX-YOEHRIQHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.27, ALogP 5.37, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: DUUIIYSIDUKKQO-FQEVSTJZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN on human ES-2 cell surface using L-Leu-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 510.55, ALogP 2.35, HBA 9, HBD 4, PSA 156.7, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(C3CC3)n2)n(C2CCCCC2)n1
InChIKey: USEYTLZBTGKWTN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.41, ALogP 2.2, HBA 7, HBD 1, PSA 90.52, QED 0.91
Compound (SMILES): NCc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: RCQPXAQRKVXYQC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 443.46, ALogP 3.52, HBA 6, HBD 3, PSA 123.66, QED 0.4
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN
InChIKey: USAWOFIEBORHDV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 437.59, ALogP 1.6, HBA 8, HBD 2, PSA 82.78, QED 0.7
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(O)CC1
InChIKey: IGYZGYVIMRJJRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.5, ALogP 3.01, HBA 8, HBD 3, PSA 109.3, QED 0.57
Compound (SMILES): C=CC(=O)N1CCCC1Cn1cc(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnc21
InChIKey: ANOGFUSUQNPBFF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 447.56, ALogP 4.39, HBA 7, HBD 1, PSA 86.27, QED 0.46
Compound (SMILES): Cc1ccccc1-c1c2n(c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c1=O)CCCC2
InChIKey: PQQOMSRYILKVML-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 528.67, ALogP 5.6, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(SCc1cccc3ccccc13)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: PYXNOIVWWYCRMP-VGKBRBPRSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.58, ALogP 0.69, HBA 12, HBD 4, PSA 188.7, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2C)nc1
InChIKey: BNRDHHALNBJGIK-AREMUKBSSA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 556.02, ALogP 4.91, HBA 6, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): CNc1nccc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1
InChIKey: FWBBCSKXUXMTJY-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin)
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 647.27, ALogP 4.5, HBA 8, HBD 2, PSA 124.6, QED 0.29
Compound (SMILES): CC/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: IUFQCICSMFZWOM-HJWRWDBZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 545.66, ALogP 5.43, HBA 8, HBD 2, PSA 87.55, QED 0.24
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: QQNNXZCVTLITFZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membrane
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 308.38, ALogP 1.56, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cc1ccccc1/C=C1\CNCC2(C1=O)C(c1ccccc1C)C(Cc1c[nH]c3ccccc13)NC21c2ccccc2C2N=c3ccccc3=NC21
InChIKey: KZFVCZKLGTXBHJ-AWSUPERCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 14740 nM (pChEMBL 4.829999923706055)
Descriptors: MW 679.87, ALogP 6.6, HBA 5, HBD 3, PSA 81.64, QED 0.18
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1F
InChIKey: KZRMUFFPMBYBAV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.75, ALogP 3.8, HBA 3, HBD 2, PSA 68.68, QED 0.77
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c(=O)n3ccccc23)cc1
InChIKey: SJDSRNVILFNPII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 524.64, ALogP 5.72, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): COc1n[nH]c2ncc(-c3nc(-c4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)no3)cc12
InChIKey: LOQNLNQCBILYCT-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 518.89, ALogP 4.42, HBA 8, HBD 2, PSA 135.89, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)COc2ccc3c(=O)ccoc3c2)c1
InChIKey: GYHAXXXAVVCWIX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.35, ALogP 2.77, HBA 5, HBD 2, PSA 97.64, QED 0.74
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIKey: KXQYKIJQWCBWAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 371.53, ALogP 4.72, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2S(=O)(=O)F)cc1
InChIKey: XKUVJLDXZJDCNG-AREMUKBSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged Bcl-2 (M1 to F212 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: COUSRFONLIGCFQ-WMZJFQQLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 344.19, ALogP 2.83, HBA 5, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2F)CC1
InChIKey: NHUVYJAUZNBZPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 445.56, ALogP 3.35, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): N#CCC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIKey: PMZLTHVRZXUXAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 30 mins by PathHunter assay
Measurement: EC50 = 2354 nM (pChEMBL 5.630000114440918)
Descriptors: MW 356.86, ALogP 6.53, HBA 1, HBD 1, PSA 39.58, QED 0.44
Compound (SMILES): CC1(C)CCN(CCCCc2cc(C(=O)NO)no2)c2ccc(Cl)cc21
InChIKey: PGFLZMJTJJUENH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.87, ALogP 3.96, HBA 5, HBD 2, PSA 78.6, QED 0.45
Compound (SMILES): C/C(=C\C(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)N/N=C/c2ccccc2F)c1
InChIKey: OJOMNUCQWFXKGW-JHSGPFQYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human HeLa cells using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 468.57, ALogP 5.59, HBA 4, HBD 3, PSA 94.03, QED 0.24
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CC[C@@H](O)C4)c4ccccc43)CC2)CC1
InChIKey: UVJCSVMAXSVVJZ-NMVJMZGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 423.65, ALogP 5.06, HBA 4, HBD 1, PSA 31.64, QED 0.73
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)sc43)c2)[nH]1)C(C)C
InChIKey: LDAZZKPDFMKNSP-ULDMLYOQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 768.94, ALogP 6.92, HBA 9, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): CC[C@@](c1ccc(C(F)(F)F)cc1)(C(C)O)n1ncc2c(NS(C)(=O)=O)cc(F)cc21
InChIKey: OMWDTIYQEPDYHS-RKLCOFROSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 459.47, ALogP 4.1, HBA 5, HBD 2, PSA 84.22, QED 0.54
Compound (SMILES): CCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c2c1
InChIKey: YFVQYYRFAOSXEV-GFCCVEGCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 250 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.86, ALogP 4.58, HBA 3, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCCN(C)C)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: IIHGBJYLFDXNJG-DHIUTWEWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 544.65, ALogP 3.29, HBA 8, HBD 3, PSA 141.42, QED 0.07
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: VEBDUHASXJIYDE-NRQLCLFFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 534.66, ALogP 2.45, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: WALKBCDYHSEIBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 394.45, ALogP 0.92, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1
InChIKey: SJWIYNDYLDXFMU-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.22
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1
InChIKey: YRWMWDLEUYLURJ-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 378.42, ALogP 3.9, HBA 4, HBD 2, PSA 71.45, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: NBPPSBSXXZNYKL-IMJZZGAESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Negative allosteric modulation of SDS-activated human erythrocytes 20S proteasome chymotrypsin like activity using Suc-LLVY-AMC as substrate measured every 2 mins up to 60 mins by fluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1258.51