lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(CC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12)C(=O)OC
InChIKey: HZXMEJHHFBXWKD-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 487.56, ALogP 3.53, HBA 5, HBD 3, PSA 113.6, QED 0.24
Compound (SMILES): CC(C)(O)c1csc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: UEQDMRORTGYNTM-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C#N
InChIKey: AVDOTNJRJLVJBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 528.62, ALogP 4.44, HBA 9, HBD 0, PSA 95.99, QED 0.32
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C1c1ccccc1[N+](=O)[O-]
InChIKey: FILWZUCCGHZDIC-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 897.15, ALogP 10.28, HBA 9, HBD 2, PSA 143.12, QED 0.03
Compound (SMILES): COc1cc(NC(=O)[C@@](C)(O)CN2CC3CCC(C2)N3c2ccc(C#N)cc2)ccc1C#N
InChIKey: UNVIRQFAPXQNQZ-OWWUNANSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 318.6 nM (pChEMBL 6.5)
Descriptors: MW 445.52, ALogP 2.48, HBA 7, HBD 2, PSA 112.62, QED 0.7
Compound (SMILES): CC(C)Cc1nc2c(NC(=O)C(O)CO)cccc2c(=O)[nH]1
InChIKey: DBVLHTXRIZDBLF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant His/MBP-tagged TNKS1 (1030 to 1317 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 305.33, ALogP 0.41, HBA 5, HBD 4, PSA 115.31, QED 0.64
Compound (SMILES): COc1cccc(-c2nc(SCCCSc3nc(N)c(C#N)c(-c4cccc(OC)c4)n3)nc(N)c2C#N)c1
InChIKey: VKTITBMEXWPSIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 556.68, ALogP 4.8, HBA 12, HBD 2, PSA 169.64, QED 0.16
Compound (SMILES): CO[C@H]1C[C@@H](N(C(=O)Cc2cnn(C)c2-c2ccccc2)C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)C1
InChIKey: SNUIQUZFSNNPSX-HUVHKPEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.64, ALogP 4.57, HBA 5, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1CC1CCCCC1
InChIKey: ICTNJZJAHHSNLC-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 575.72, ALogP 3.83, HBA 11, HBD 2, PSA 124.78, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)NC(=O)CSC(=S)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)n(C)n1
InChIKey: YIDUNDFJZYILRU-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 535.66, ALogP 2.82, HBA 8, HBD 3, PSA 120.72, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CCC(=O)NC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FMALXUHXZRSXIL-NLCBWYDZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): CC1=C(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(C)NC(=O)N1
InChIKey: DDIHAURBYXFRBO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 2546 nM (pChEMBL 5.590000152587891)
Descriptors: MW 358.32, ALogP 1, HBA 5, HBD 2, PSA 92.15, QED 0.83
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: APQOTCXUXCKVTP-LCGRTSHQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 673.86, ALogP 1.73, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1ccccc1S(=N)(=O)/C=C/c1ccccc1C(F)(F)F
InChIKey: CFRKJJRIIXBYGF-ZHACJKMWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 3652 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.35, ALogP 4.79, HBA 3, HBD 1, PSA 50.15, QED 0.87
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-c4cn(CC(=O)NCCC(=O)NO)nn4)cc3)n2)cc1
InChIKey: KJYFJHSKOJBNCZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 551.59, ALogP 1.53, HBA 11, HBD 5, PSA 193.12, QED 0.13
Compound (SMILES): CC(C)N1C(=O)C(NC(=S)SCC(=O)N2CCN(c3ccccn3)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: SXMMTHBOJDWDGR-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 572.76, ALogP 3.96, HBA 7, HBD 1, PSA 81.14, QED 0.45
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(S(N)(=O)=O)cc2)cc1O
InChIKey: VFEIFBMBEUQFCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity human CA IX assessed as inhibition constant
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.48, ALogP 1.76, HBA 9, HBD 3, PSA 166.48, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(Sc3cnc(N4CCC(C)(N)CC4)cn3)c2Cl)cc1
InChIKey: JLIJCUGOEUJONA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 499.04, ALogP 5.25, HBA 7, HBD 3, PSA 105.4, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCNC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: NRNFMSHPXZTFPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 27040 nM (pChEMBL 4.570000171661377)
Descriptors: MW 429.53, ALogP 5.96, HBA 2, HBD 3, PSA 70.23, QED 0.27
Compound (SMILES): COc1ccc2c(Oc3ccc(C4(C(=O)NO)CCOCC4)c(F)c3)ccnc2n1
InChIKey: QTMLXNHWOVMCHO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 413.41, ALogP 3.12, HBA 7, HBD 2, PSA 102.8, QED 0.49
Compound (SMILES): CNC1=NC(=O)C2(OCc3ccccc32)c2nc(C(F)(F)F)ccc21
InChIKey: AIAFOGHYEJKJPT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 347.3, ALogP 2.38, HBA 4, HBD 1, PSA 63.58, QED 0.79
Compound (SMILES): Fc1cccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1F
InChIKey: NUKHKABNIQCRGH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.44, ALogP 4.55, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): CC(n1cc(-c2cncc(C#N)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: ZLMSEOBNMQYBBF-LMNIDFBRSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.57, ALogP 2.8, HBA 9, HBD 1, PSA 104.66, QED 0.58
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2ccc(F)cc12)c1ccccc1
InChIKey: PWUQNEUOTRGYIA-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 416.47, ALogP 6.37, HBA 2, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(Cl)cc(Cl)cc12
InChIKey: GDMGCDYCMWRPOZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to human recombinant MAO-A assessed as inhibition constant by MAO-GloTM method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 291.13, ALogP 4.77, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: BHEYGEFDTNPBCS-IRJOAOCJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 758.99, ALogP 2.73, HBA 7, HBD 6, PSA 161.16, QED 0.1
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3cccc(Br)c3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: DDLJCODXSDFJEJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): CN(C)Cc1cn(-c2ccc3c(c2)n(C)c(=O)n3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O.Cl
InChIKey: XINMBWQHGSWQKE-VEIFNGETSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 513.52, ALogP 2.81, HBA 8, HBD 0, PSA 74.17, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: MZGDUGISZJLNPJ-KBKYJPHKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 5265 nM (pChEMBL 5.28000020980835)
Descriptors: MW 556.87, ALogP 4.95, HBA 5, HBD 2, PSA 101.62, QED 0.24
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C(F)F)c2)cc(-c2cccs2)c1
InChIKey: HAOPWNGTKWASON-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.64, ALogP 6.41, HBA 6, HBD 1, PSA 59.39, QED 0.26
Compound (SMILES): CN(C(=O)c1cc2c3c(c(N)nc2cc1F)COC3)[C@@H]1CCN(c2ccc(C#N)cc2)C1
InChIKey: SAMILRZCLVNDTL-MRXNPFEDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) in presence of MTA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 431.47, ALogP 3.21, HBA 6, HBD 1, PSA 95.48, QED 0.68
Compound (SMILES): Nc1cc(Nc2cnnc(-c3cc(Cl)ccc3F)c2)ccn1
InChIKey: ZHDSFXFVHOSTMV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 315.74, ALogP 3.66, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): O=c1oc2cc(OCc3ccc(Br)cc3)ccc2cc1Cl
InChIKey: REKREABYCBHUNB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.61, ALogP 4.79, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(OC(F)(F)F)cc2Cl)c1
InChIKey: YDYAGTKDTRUADX-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 554.85, ALogP 6.1, HBA 6, HBD 1, PSA 94.59, QED 0.37
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O)C(=O)O
InChIKey: ZSGOHVBQHOCPMG-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.42, ALogP 1.39, HBA 8, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): Cc1ccc(OCCN2CCCC2)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: SPNBZLVGCMKPPB-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.73, ALogP 7.42, HBA 5, HBD 1, PSA 41.57, QED 0.25
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1cnc2ccccn12
InChIKey: YFZVWUMNHPXNTH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 469.39, ALogP 2.35, HBA 7, HBD 0, PSA 74.99, QED 0.54
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: CNPHZIMJRVISOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 544.66, ALogP 3.39, HBA 7, HBD 3, PSA 127.76, QED 0.26
Compound (SMILES): Cc1c(Br)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: KANGCRMSJLLWFT-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.25, ALogP 3.38, HBA 3, HBD 3, PSA 60.94, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C(=O)C3(C)CC3)C[C@@H]2c2ccc(F)cc2)cnc1N
InChIKey: ZMZCCZJBVDXQQK-DNVCBOLYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.52, ALogP 2.65, HBA 5, HBD 2, PSA 108.63, QED 0.69
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OC3CCC(N4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
InChIKey: REWQNZSDAWZOAS-XUOPMQFJSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 958.63, ALogP 9.25, HBA 12, HBD 2, PSA 155.92, QED 0.13
Compound (SMILES): CN(C)C(=S)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: UEDHVJCIRSVTTB-SHTZXODSSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.57, ALogP 3.47, HBA 6, HBD 2, PSA 72, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC3)cc(C(C)(C)C)c1
InChIKey: BUEJNCWOUSWKQR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.74, ALogP 6.77, HBA 5, HBD 3, PSA 108.64, QED 0.32
Compound (SMILES): COc1cn(Cc2ccnc(-c3ccncc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: FMWCNMBVAMVIAP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 471.91, ALogP 3.66, HBA 9, HBD 0, PSA 100.61, QED 0.37
Compound (SMILES): O=C(CCSc1ccc(-c2ccc(F)cc2)cn1)Nc1ccc(F)nc1
InChIKey: MLPDFZLEPIWMKH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NS(=O)(=O)C3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: MAHWWWMMFKPYKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 3101 nM (pChEMBL 5.510000228881836)
Descriptors: MW 447.52, ALogP 4.57, HBA 5, HBD 3, PSA 105.12, QED 0.4
Compound (SMILES): Cn1ncc2ccc(Cc3cccc(OC4CCN(Cc5nc6ccc(C(=O)O)nc6n5C[C@@H]5CCO5)CC4)n3)c(F)c21
InChIKey: DHYBUQBYICQURQ-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 585.64, ALogP 3.97, HBA 10, HBD 1, PSA 120.42, QED 0.27
Compound (SMILES): CCCc1cc(O)cc(OCC2Cc3ccccc3O2)n1
InChIKey: MFIZQRDQEQJBBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 285.34, ALogP 3.12, HBA 4, HBD 1, PSA 51.58, QED 0.92
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCC(C)CC5)cn4)ncc3F)cc1O2
InChIKey: SJTLPBYUAWBSRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 544.63, ALogP 5, HBA 8, HBD 1, PSA 100.55, QED 0.49
Compound (SMILES): O=C1CCN(c2cc(C(=O)N3CCC(CC4CCN(c5ccc(-c6cnc7[nH]cc(-c8cnn(CC(F)(F)F)c8)c7n6)cn5)CC4)CC3)ccc2Cl)C(=O)N1
InChIKey: NQZCBDOOYGTFSB-UHFFFAOYSA-N
Target: SLP adapter and CSK-interacting membrane protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWF3
Assay: Inhibition of SLP76 phosphorylation in human Jurkat cells incubated for 24 hrs by Western blotting analysis
Measurement: EC50 = 22.98 nM (pChEMBL 7.639999866485596)
Descriptors: MW 775.24, ALogP 6.7, HBA 9, HBD 2, PSA 145.24, QED 0.18
Compound (SMILES): COc1nc(O[C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CNCC(=O)O
InChIKey: PPCMSKBWRQZIMZ-YADHBBJMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.49, ALogP 4.17, HBA 5, HBD 2, PSA 80.68, QED 0.54
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2ccc(CN)s2)c1
InChIKey: LNRHXFDDRMUVPS-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.74, ALogP 6.34, HBA 6, HBD 2, PSA 67.59, QED 0.26
Compound (SMILES): Cc1cc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)n(C)n1
InChIKey: UUBMCQWQPDQJFG-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.51, ALogP 3.51, HBA 7, HBD 1, PSA 79.18, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: IALZOKCTICNHFQ-YGOZXHTPSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at recombinant human GLP-2R overexpressed in HEK293 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 3563.03
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc1O2
InChIKey: LMBJUKIUODAGBN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 659.72, ALogP 4.46, HBA 10, HBD 1, PSA 147.16, QED 0.43
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(O)O)c(F)c3)ccnc2n1
InChIKey: LTJSXZDJFGVXFV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 364.27, ALogP 3.25, HBA 5, HBD 2, PSA 101.77, QED 0.67
Compound (SMILES): Cc1ccnc(NCc2cc(F)c(N3CC(=O)NS3(=O)=O)c3[nH]ncc23)c1
InChIKey: VVAGLDIHFTXWLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 using DiFMUP as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.4, ALogP 1.2, HBA 6, HBD 3, PSA 120.08, QED 0.62
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(c3cncs3)CC2)CC1
InChIKey: VXSHJNXMBJNVNR-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 518.61, ALogP 5.79, HBA 8, HBD 3, PSA 86.2, QED 0.38
Compound (SMILES): O=C(CCCCCCOc1ccc2nc(-c3ccccc3)ccc2c1)NO
InChIKey: GPWHEDNNQLNLGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 extracted from human A549 nucleus incubated for 1 hr by fluorometric assay
Measurement: IC50 = 47.43 nM (pChEMBL 7.320000171661377)
Descriptors: MW 364.45, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: OHAZRQGCWWXQDW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 533.59, ALogP 5.39, HBA 9, HBD 4, PSA 156.43, QED 0.1
Compound (SMILES): O=C(c1cnc(NCc2ccccc2C(F)(F)F)s1)N1CCC2(CCOCC2)C1
InChIKey: QKEMKUQPYYKYOE-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.48, ALogP 4.42, HBA 5, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Cc1csc(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CN3CCN(CCn4c(CCc5ccc(OCCCN(C)C)cc5)nc5cc(-c6c(C)noc6C)ccc54)CC3)C(C)(C)C)cc2)n1
InChIKey: OTXBYLDCSKWTJM-BDSADFTDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1100.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCNCC1
InChIKey: VGJWQNLASZWCLC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.72, ALogP 4.33, HBA 8, HBD 1, PSA 71.59, QED 0.27
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H](O)c1ccco1
InChIKey: XSBCFLGDNDHVIP-ZQAWARHGSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 542.57, ALogP 5.02, HBA 5, HBD 5, PSA 136.46, QED 0.21
Compound (SMILES): Fc1ccc(-c2ccc3c(c2)CC(=S)N3)c(C(F)(F)F)c1
InChIKey: DKLGQVROYMPKAY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 311.3, ALogP 4.81, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/CCn1cc(C2OC2(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: HIFZLKQSNSBERR-AMBMTFPGSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.33, ALogP 2.44, HBA 6, HBD 4, PSA 158.3, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4ccc(Br)cc4)n3)cc2)CC1
InChIKey: WOEPTIZZCLZOCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 582.48, ALogP 3.92, HBA 8, HBD 0, PSA 97.63, QED 0.34
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cncc(-c2nc(C#N)c[nH]2)c1
InChIKey: IDHLEDHAXJXJSJ-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 3.33, HBA 7, HBD 1, PSA 105.82, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCCCC1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: FRPCCIYLRASWPK-PMACEKPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.51, ALogP 3.02, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CC1
InChIKey: ZTNRNAARRUKHBM-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 570.6, ALogP 4.57, HBA 8, HBD 1, PSA 115.35, QED 0.35
Compound (SMILES): C=CCn1/c(=N/C(C)=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: VWYLXRJNEBTVJO-GKPLWNPISA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 541.66, ALogP 2.97, HBA 10, HBD 2, PSA 116.7, QED 0.34
Compound (SMILES): C#Cc1ccc(O[C@H]2CCCc3c(C(F)(F)F)nn(-c4cccc(C(=O)N(C)c5ccc(C6(C(F)(F)F)N=N6)cc5)c4)c32)cc1
InChIKey: ZMYYQBZXDXCRAM-SANMLTNESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing HS-YFP assessed as restoration of channel function incubated for 24 hrs by florescence based analysis
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 623.56, ALogP 7.79, HBA 6, HBD 0, PSA 72.08, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(CCc3c(C)[nH]c4cc(Cl)cc(Cl)c34)nn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC3=O)NC1=O
InChIKey: XOTKXYGOUPEBNM-UGNSJOSMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRas (unknown origin) assessed as apparent dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 2435.67
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4cc(C(F)(F)F)ccc4Cl)c(=O)c3C2)c1
InChIKey: YOCOMNDUSNLVEE-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 474.87, ALogP 3.69, HBA 5, HBD 1, PSA 81.89, QED 0.63
Compound (SMILES): COc1ccc(Cn2cc(OC)c(-c3cc(Cl)ccc3-n3cnnn3)cc2=O)cc1-c1ccncc1
InChIKey: WVJJUEOMKNJHDA-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 500.95, ALogP 4.27, HBA 9, HBD 0, PSA 96.95, QED 0.33
Compound (SMILES): CC(C)Oc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: FUFJXODRNRQIRI-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.42, ALogP 2.91, HBA 6, HBD 2, PSA 63.48, QED 0.74
Compound (SMILES): Cc1nnc(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)[nH]1
InChIKey: WLWARICAPPTMEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 376.75, ALogP 4.46, HBA 5, HBD 3, PSA 91.51, QED 0.49
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIKey: HTVQOZZHQZNOCV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 402.43, ALogP 4.23, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCCC2)n1
InChIKey: JEVPDCLYQINPOZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1Oc1nnccc1N1CC2(CCN(CC3(C)CC3)CC2)C1)C(C)C
InChIKey: SMUHJQBXVUOTCT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.64, ALogP 4.98, HBA 6, HBD 0, PSA 61.8, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)N(C)CC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XORKHFLMRBUWOA-XLMINXFUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2422.76
Compound (SMILES): Clc1ccccc1-c1nc2cc(-c3ccc4[nH]c(-c5ccccc5Cl)nc4c3)ccc2[nH]1
InChIKey: CYIXQTDHVMMRLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase IX
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 455.35, ALogP 7.75, HBA 2, HBD 2, PSA 57.36, QED 0.29
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCCC1)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: IDZCZXLLUMHDML-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 531.65, ALogP 4.86, HBA 8, HBD 0, PSA 65.4, QED 0.23
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc3cn[nH]c3c2)/C1=C/c1ccnc2ccccc12
InChIKey: KWWOXRGGOITPLY-MTJSOVHGSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 310.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.43, ALogP 5.27, HBA 3, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): CC1(C)c2cc(C3CCNCC3)ccc2-n2c1nc(=O)c1c(Br)cccc12
InChIKey: DOBLWANSZZGRMU-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 424.34, ALogP 4.25, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): C[C@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: JYIGROMUIIMBNA-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.61, ALogP 3.36, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2Cl)cc1Cl
InChIKey: GTVCPPIEOTTYPD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 516.41, ALogP 5.29, HBA 7, HBD 3, PSA 85.42, QED 0.37
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(F)nc4)c4ncnc(N)c34)ccc2o1
InChIKey: FYDDSCRVDGZFEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.36, ALogP 2.38, HBA 9, HBD 2, PSA 134.56, QED 0.46
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(N)cc13
InChIKey: CYPHSPITDGFDMD-PVAVHDDUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 256.39, ALogP 2.96, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)NCCSSCCNC(=O)CCCCCN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)CC(=O)NCc2ccccc2)cc1
InChIKey: GRFATHUZGBRATQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 967.32, ALogP 6.77, HBA 10, HBD 4, PSA 163.5, QED 0.03
Compound (SMILES): O=C(O)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIKey: MIKRIGYREZMVIR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 3.5, HBA 3, HBD 1, PSA 60.85, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3ccc(NC(=S)N4CCCCCC4)cc3nc2-c2ccc(C)o2)o1
InChIKey: IXBPDWHDGDJUBM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.58, ALogP 6.34, HBA 5, HBD 1, PSA 67.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(C(=O)c3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: JOITYJNPWDKUFL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.39, ALogP 6.16, HBA 5, HBD 1, PSA 92.87, QED 0.41
Compound (SMILES): O=C(NCCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1ccc2nccn2c1
InChIKey: OTGCLRMPVKEENO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 609.71, ALogP 4.05, HBA 7, HBD 2, PSA 115.7, QED 0.22
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nccc(-c2ccccc2)n1
InChIKey: KHTHSDVUFLWBGP-XNTDXEJSSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.36, ALogP 3.1, HBA 6, HBD 3, PSA 119.13, QED 0.37
Compound (SMILES): Cc1nn(-c2cncnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: UWEXBPYTYALPHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.53, ALogP 2.75, HBA 10, HBD 1, PSA 114.94, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2c1
InChIKey: JRPFMVYQAJMUMM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of Trypanosoma cruzi CYP51
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.24, HBA 3, HBD 2, PSA 57.36, QED 0.76
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5ccccc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: PPFHPNADLBXBTL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 197.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 551.64, ALogP 7, HBA 4, HBD 2, PSA 75.63, QED 0.23