lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O
InChIKey: DJHGXYSJLCURMX-LICLKQGHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) by reporter gene assay
Measurement: EC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.3, ALogP 4.38, HBA 5, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): O=C(Nc1n[nH]c2ccccc12)c1cc(-c2cccnc2)n[nH]1
InChIKey: YHQPCQVHTWYGPL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 556.4 nM (pChEMBL 6.25)
Descriptors: MW 304.31, ALogP 2.6, HBA 4, HBD 3, PSA 99.35, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cnn(CC(=O)O)c5)ccc43)cc2)on1
InChIKey: TWQQTZRZRMHPHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.54, ALogP 4.44, HBA 8, HBD 2, PSA 128.07, QED 0.34
Compound (SMILES): CC[C@@](O)(c1ccc(C(F)(F)F)nc1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: FJHCLDKSHGFEPB-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.38, ALogP 3.13, HBA 6, HBD 1, PSA 72.94, QED 0.74
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1cc(F)c(N2CCOCC2)c(F)c1
InChIKey: DKRPBCHLUPUEGR-SECBINFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.32, ALogP 1.66, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CC5CCN(C(=O)CCCCCCCCNC(=O)c6ccc(O[C@H]7CC[C@H](NC(=O)Nc8ccc(OC(F)(F)F)cc8)CC7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: CBESQWWQSOUASI-FTJPNXODSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1033.13
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3ccccc3)c(-c3ccsc3)nn2)c(=O)[nH]1
InChIKey: CTNIWPPUBAFYRX-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 391.46, ALogP 2.9, HBA 6, HBD 3, PSA 103.53, QED 0.47
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)C(=O)N(C)[C@@H](CC1CC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: ALWLRFLXGMJJOU-ICYQCHPESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6xHis-tagged SARS-CoV-2 3CLpro using DKE as substrate preincubated for 60 mins followed by substrate addition measured after 20 mins by fluorescence based assay
Measurement: IC50 = 25.49 nM (pChEMBL 7.590000152587891)
Descriptors: MW 505.5, ALogP 1.7, HBA 5, HBD 2, PSA 122.61, QED 0.61
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: GDMXYPYRTVPDNK-FNKTVECDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1689.96
Compound (SMILES): CNC(=O)[C@H]1CCCCCNc2cncc(c2)C(=O)N2CC3(CC3)C[C@@H]2CC(=O)N(C)[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N1
InChIKey: JAPPQJCQTQHRCG-WYMJOSIYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 643.62, ALogP 4.06, HBA 6, HBD 3, PSA 123.74, QED 0.46
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CCN(C)C)c2)cc(-c2cccs2)c1
InChIKey: VUKLPLYHWKZTHP-HSZRJFAPSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 545.75, ALogP 5.58, HBA 7, HBD 1, PSA 62.63, QED 0.25
Compound (SMILES): COc1cc(Cn2c3ccccc3c3cc(C(=O)NCc4ccccn4)ncc32)cc(OC)c1
InChIKey: ZQGZCPKZOAWDDX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 452.51, ALogP 4.58, HBA 6, HBD 1, PSA 78.27, QED 0.39
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CCO)c2)cc(-c2ccnn2C)c1
InChIKey: JNUMKWNJBZDMHV-OAQYLSRUSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 516.65, ALogP 3.68, HBA 8, HBD 2, PSA 97.44, QED 0.32
Compound (SMILES): O=C(NCc1ccc(Oc2ccc(F)cc2)cc1N1CCSCC1)c1cnc2ccc(F)cn12
InChIKey: PUMZOLBVRUZYIH-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.54, ALogP 4.89, HBA 6, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): CC(=O)Nc1ccccc1NC(=O)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: LPLVFNJSFGRNFF-UHFFFAOYSA-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 = 899.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.52, ALogP 4.4, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CCCCN(Cc1ccc2[nH]ccc2c1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: XPZWPLPLIDCHDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)-mediated LIMK1 phosphorylation using cofilin as substrate by RapidFire assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 461.59, ALogP 5.41, HBA 3, HBD 2, PSA 82.27, QED 0.35
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCC(N6CCN(C(=O)CCCCCNc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: IZFCLNYLPXMWET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.391 nM (pChEMBL 9.40999984741211)
Descriptors: MW 974.14, ALogP 4.32, HBA 16, HBD 2, PSA 204.95, QED 0.11
Compound (SMILES): Cn1cc(CNc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccccc3)C2)c(=O)n(C)c1=O
InChIKey: XZXFNKQKBQTDOF-RBUKOAKNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 RdRp incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 447.54, ALogP 1.48, HBA 8, HBD 1, PSA 81.27, QED 0.64
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)c(F)c1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: PDKKJSNSPGZTJL-POZUXBRTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.9, ALogP 5.02, HBA 3, HBD 1, PSA 55.56, QED 0.69
Compound (SMILES): Cc1cc(C)nc(Nc2cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)cc3c2nc(-c2ccc(S(C)(=O)=O)cc2)n3C)c1
InChIKey: BEZLYXJDJJDCQK-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of TLR9 in HEK-Blue hTLR9 cells preincubated with compound for 60 mins followed by ODN2006 addition and measured after 22 hrs by inducible SEAP reporter gene based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 608.81, ALogP 6.6, HBA 8, HBD 1, PSA 83.36, QED 0.22
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)N1CCCc2cc(N3CCN(C4COC4)CC3)ccc21
InChIKey: OPXKXGHJEABWKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.61, ALogP 2.34, HBA 5, HBD 0, PSA 56.33, QED 0.67
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc4c(c3)COB4O)nc(NCc3ccc(F)cc3)c12
InChIKey: OMTSGVHQRNGFRX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 by Eurofins kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.25
Compound (SMILES): N#Cc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ICLJWTFQQCOBDM-LICLKQGHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 5588 nM (pChEMBL 5.25)
Descriptors: MW 285.33, ALogP 1.96, HBA 4, HBD 1, PSA 96.31, QED 0.87
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CSC2C=CC=CC12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C(C)C)C1=O)NC(C)=O)C(C)C)C(N)=O
InChIKey: SRDLSMFXWOABFY-XGJALICPSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human PC-3 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2893.51
Compound (SMILES): COc1ccc([C@@H]2CN(C3CCC3)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIKey: BPVVMQMUVSIIFL-ZQAZVOLISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 631.71, ALogP 6.08, HBA 5, HBD 1, PSA 73.32, QED 0.37
Compound (SMILES): Cc1cc(C)c(-c2ncc3[nH]c(CN4CC[C@H](N)C4)cc3c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: OABLCODVZGZLGX-NRFANRHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.57, ALogP 5.37, HBA 4, HBD 2, PSA 81.73, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(-c2ccccc2NCCCn2ccnc2)c1
InChIKey: ZVYQFKWBVLZTGO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 23010 nM (pChEMBL 4.639999866485596)
Descriptors: MW 345.37, ALogP 5.07, HBA 3, HBD 1, PSA 29.85, QED 0.63
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CSCCN[C@@H](Cc2c[nH]cn2)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: JLQQSEYELKTFRD-UOYPZJKHSA-N
Target: D-histidine 2-aminobutanoyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JXA8
Assay: Binding affinity to N-terminal his6-tagged Staphylococcus aureus ATCC 700699 CntL assessed as dissociation constant by ITC analysis
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.95, ALogP -0.58, HBA 12, HBD 6, PSA 197.32, QED 0.15
Compound (SMILES): O=C(CN1C(=O)c2cccnc2C1=O)Nc1cccc(Cl)c1F
InChIKey: QGHXCOCCEWFQAQ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.71, ALogP 2.11, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CC(c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(F)c2)CC1
InChIKey: XJTWGMHOQKGBDO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6-His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 (1524 to 1883 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate pretreated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 390.5, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(C)C)c3)cc2)c2c(N)noc2n1
InChIKey: BBDZCBZKEBIOEY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.47, ALogP 5.55, HBA 5, HBD 3, PSA 106.07, QED 0.42
Compound (SMILES): CCn1cc(C2CC2)c2c(Cc3ccc(C(F)(F)F)c(F)c3)n(C)nc2c1=O
InChIKey: FRVAYCMHLICFNZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.38, ALogP 4.38, HBA 4, HBD 0, PSA 39.82, QED 0.62
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(-c2nc3c(oc4ccccc43)c(=O)[nH]2)cc1
InChIKey: YRQHBYGJPZJJEZ-SSDVNMTOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 391.46, ALogP 3.15, HBA 5, HBD 3, PSA 95.31, QED 0.28
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc2n1
InChIKey: FXIAWZMZVNJKDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.41, ALogP 5.37, HBA 5, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C)CC3)cc2[nH]c1=O
InChIKey: SAXOCQPGOGWGKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.53, ALogP 2.48, HBA 5, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): CC(=O)SCC(=O)c1cccc(CN)c1
InChIKey: OKTPBAZLEVEHQN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 catalytic domain (unknown origin) extracted from Danio rerio using Ac-RHKKAc-AMC as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 223.3, ALogP 1.61, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: ZUXJIOLLSSLCOH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.5, ALogP 5.72, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): N[C@H](C(=O)O)[C@H](CF)CCCB(O)O
InChIKey: ZKMSQMIVSQWPNO-WDSKDSINSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 207.01
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2cc(C)c(C3CCNCC3)cc2OC(C)C)ncc1C(F)(F)F
InChIKey: DRSVKEXHFXXQEV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 (unknown origin) by KinomeScan assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 541.62, ALogP 6.51, HBA 6, HBD 4, PSA 87.31, QED 0.26
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)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](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: HQTNNHKMEMUBFW-GWYGXLDFSA-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 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 2249.5
Compound (SMILES): COc1cc(Cn2cc(COc3ccc4ccc(=O)oc4c3C(C)=O)nn2)cc(OC)c1
InChIKey: PKFPTYFWUOSWAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 435.44, ALogP 3.23, HBA 9, HBD 0, PSA 105.68, QED 0.31
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C(C)C)c(C)cn4n3)n2)CC1(C)C
InChIKey: SOIUIYSDEDAPBC-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 397.53, ALogP 3.81, HBA 8, HBD 1, PSA 72.51, QED 0.71
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](NC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)c(Cl)c1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: KVIJBVDZEQWSLG-UOAUAQBLSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL2 (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.53, ALogP 5.06, HBA 5, HBD 2, PSA 104.81, QED 0.43
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: SFVBCXZJTQTCLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 321.45, ALogP 2.91, HBA 5, HBD 2, PSA 67.15, QED 0.82
Compound (SMILES): O=C(O)[C@H]1C[C@H]1C(=O)Nc1nc(-c2cc(F)c(F)cc2F)cs1
InChIKey: XIWXAQOZBPKWPT-RITPCOANSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 342.3, ALogP 2.89, HBA 4, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: JFVIYXNPYJGEGP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells harboring SEAP reporter gene by quanti-blue reagent based analysis
Measurement: EC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.58, ALogP 4.9, HBA 7, HBD 4, PSA 126.29, QED 0.23
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc2n1
InChIKey: WNTSLKJETUHXNZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.39, ALogP 5.44, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)cs1)NO
InChIKey: BVXWSRNXRPPEJH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.41, ALogP 3.56, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: RYUSWRIZCBDACS-DURHABSESA-M
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human Gal-fused LXRbeta expressed in HEK293 cells assessed as reduction in 22(R)-hydroxycholesterol induced activation incubated for 24 hrs by luciferase dual reporter assay
Measurement: IC50 = 82460 nM (pChEMBL 4.079999923706055)
Descriptors: MW 482.73, ALogP 6.19, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): COc1ccccc1CCP(=O)(O)[C@@H](N)CCC(=O)O
InChIKey: FKERPMIDILCKHY-GFCCVEGCSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.28, ALogP 1.66, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: IZTILTIMAYJYKG-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 138.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 335.35, ALogP 3.77, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n(C(C)C)c(C)cn4n3)n2)CC1
InChIKey: ZZKCZHHGEXPUGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 369.47, ALogP 3.17, HBA 8, HBD 1, PSA 72.51, QED 0.74
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: YTNUNVBHVDLOIR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1038.21
Compound (SMILES): O=C1CCC(c2ccc3cn[nH]c3c2)C(=O)N1
InChIKey: JOFIIHODFOKHDP-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): CO[C@@H]1CCN(CCN2Cc3nc(Nc4ccc(-c5cnc6cc(F)ccn56)c5c4C(=O)NC5)ccc3C23CCOCC3)C1
InChIKey: DHOMGLIPIRZFJS-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 597.7, ALogP 4.06, HBA 9, HBD 2, PSA 96.26, QED 0.33
Compound (SMILES): Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1
InChIKey: ABXIUYMKZDZUDC-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.51, ALogP 4.91, HBA 6, HBD 2, PSA 84.31, QED 0.41
Compound (SMILES): COC1(c2ccccc2)CCN(c2nnc3n2-c2ccc(Cl)cc2CC(C(N)=O)C3)CC1
InChIKey: MTIOZINAHBWAJK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 1608 nM (pChEMBL 5.789999961853027)
Descriptors: MW 451.96, ALogP 3.26, HBA 6, HBD 1, PSA 86.27, QED 0.66
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c([C@H]5CCCO5)cn4n3)n2)C[C@@H]1F
InChIKey: CTMWFKXLLUJWQL-KSEOMHKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 541.63, ALogP 3.94, HBA 11, HBD 1, PSA 100.2, QED 0.5
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SGYJGGKDGBXCNY-QXUYBEEESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 526.63, ALogP 1.02, HBA 6, HBD 3, PSA 137.21, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2COC[C@H](n3cc(-c4cncnc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: ALQGIIABRAPKDH-QFZGSHKPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Gal-3
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 586.61, ALogP -0.15, HBA 15, HBD 4, PSA 186.58, QED 0.22
Compound (SMILES): Cn1cc(-c2ccc3nc(C4CCOCC4)[nH]c3c2Oc2ccccc2)ccc1=O
InChIKey: WMAFFYWORUSDEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from BRD4-BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.47, ALogP 4.61, HBA 5, HBD 1, PSA 69.14, QED 0.54
Compound (SMILES): O=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCCCCCNC(=O)c5ccc(O[C@H]6CC[C@H](NC(=O)Nc7ccc(OC(F)(F)F)cc7)CC6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: XGQGPYMTBQECGI-ILWGVEEZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 904, ALogP 6.67, HBA 9, HBD 4, PSA 178.72, QED 0.09
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)cc2c(=O)nc(N3CCC4(CC3)OC[C@H](C)O4)sc12
InChIKey: APYHHWFMBSLNJZ-NSHDSACASA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Covalent inhibition of recombinant Mycobacterium tuberculosis DprE1 extracted from Escherichia coli BL21(DE3) assessed as inhibition constant using FPR/GGPR as substrate incubated for 60 mins by resazurin dye based fluorescence plate reader analysis
Measurement: Ki = 38810 nM (pChEMBL 4.409999847412109)
Descriptors: MW 455.46, ALogP 3.53, HBA 7, HBD 1, PSA 80.76, QED 0.71
Compound (SMILES): CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: ZAXKQERYROMVEX-OYRHEFFESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 660.85, ALogP 8.1, HBA 8, HBD 0, PSA 113.04, QED 0.22
Compound (SMILES): CCCNCCCCN.Cl.Cl
InChIKey: XPJVQOGXWBMFAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 130.24, ALogP 0.72, HBA 2, HBD 2, PSA 38.05, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)C[C@H]3CCCC[C@H]32)cc1
InChIKey: ARRDDSDLXYHZRP-SJLPKXTDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.5, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](Cc4ccccc4)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: SCOMZOBAHQZRAU-BNNXERKISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.75, ALogP 5.64, HBA 7, HBD 3, PSA 136.82, QED 0.13
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCC(N)CC2)c(Cl)c1Cl.Cl
InChIKey: AAYWWKDCXDRIGJ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using linear pBR322 as substrate assessed as conversion of NADH to NAD+ preincubated for 10 to 15 mins in presence of pyruvate kinase/lactate dehydrogenase mix followed by ATP addition and measured after 30 mins by ATPase assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 451.31, ALogP 3.15, HBA 6, HBD 4, PSA 133.04, QED 0.48
Compound (SMILES): CCCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: PUAFWFXPLQZEMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 392.46, ALogP 3.65, HBA 5, HBD 3, PSA 96.25, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3[N+](=O)[O-])cc2)c2c(N)noc2n1
InChIKey: OCEZEFLFZSFHEX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.38, ALogP 4.47, HBA 7, HBD 3, PSA 149.21, QED 0.32
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(C4CCN(c5cccc6c5CCO6)CC4)n3-2)OCCO1
InChIKey: VNYHZGSFWOZZJJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.98, ALogP 4.08, HBA 7, HBD 0, PSA 61.64, QED 0.55
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(F)c2F)OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: JTSOWYBZLGVCND-MSOLQXFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 620.63, ALogP 4.77, HBA 9, HBD 0, PSA 102.68, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)c2c(N)noc2n1
InChIKey: QUTGNEZBCFPQOM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 418.41, ALogP 4.64, HBA 7, HBD 3, PSA 149.21, QED 0.32
Compound (SMILES): C#CCN(C)Cc1ccc(N(CC)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: XOZBASHBSCRKSN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using H3K4me2 as substrate incubated for 30 min by Amplex Red/horseradish peroxidase (AR/HRP) assay
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 380.49, ALogP 3.95, HBA 4, HBD 2, PSA 64.01, QED 0.71
Compound (SMILES): CNc1cccc(-c2cnc3ccccn23)n1
InChIKey: DZKXPKXFEWTRDB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 224.27, ALogP 2.44, HBA 4, HBD 1, PSA 42.22, QED 0.73
Compound (SMILES): CN1Cc2nc(Nc3cc(C4CC4)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCN(C1COC1)CC2
InChIKey: LISJMXSUTJVYMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 564.69, ALogP 3.89, HBA 9, HBD 2, PSA 114.43, QED 0.36
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCC(Nc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: QQRIHFSBMLPYPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 635.73, ALogP 4.85, HBA 10, HBD 2, PSA 144.33, QED 0.26
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(F)nc4C)CC3)cc2[nH]c1=O
InChIKey: QGAYHVMQKYTZND-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 381.45, ALogP 2.65, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)ncc1CO
InChIKey: GOTSMNAMKJKTJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 544.66, ALogP 5.86, HBA 8, HBD 2, PSA 118.09, QED 0.28
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCC3OCCO3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: WTBLPBCQGYEGFF-PSWAGMNNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 732.91, ALogP 7.85, HBA 10, HBD 0, PSA 131.5, QED 0.19
Compound (SMILES): CO[C@H]1CCN(CCN2Cc3nc(Nc4ccc(-c5cnc6cc(F)ccn56)c5c4C(=O)NC5)ccc3C23CCOCC3)C1
InChIKey: DHOMGLIPIRZFJS-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 597.7, ALogP 4.06, HBA 9, HBD 2, PSA 96.26, QED 0.33
Compound (SMILES): CCOC(CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C)OCC
InChIKey: ZUUGLHCUZVZMDV-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 777.01, ALogP 9.26, HBA 10, HBD 0, PSA 131.5, QED 0.08
Compound (SMILES): CC1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: JPESFWHRVFODAL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.51, ALogP 3.62, HBA 7, HBD 4, PSA 124.6, QED 0.48
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)Nc3ccc(C(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: OYGWNCOYHHUYOX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 5.47, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): C[C@H]1OCC2(CCN(c3cnc(Sc4ccnc(NC(=O)CCCCCCNC(=O)c5cccnc5)c4Cl)c(N)n3)CC2)[C@H]1N
InChIKey: KRVGFRAGRISINS-IBVKSMDESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 654.24, ALogP 4.31, HBA 11, HBD 4, PSA 174.27, QED 0.21
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: FVJFATSNWFWEGK-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 454.31, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.34
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CC[C@@H](F)C3)C43CCOCC3)c21
InChIKey: PSNYJZTVFOENQC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 585.66, ALogP 4.39, HBA 8, HBD 2, PSA 87.03, QED 0.35
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCCl)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: LDMIXUCXOZEHAQ-SZPZYZBQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 709.32, ALogP 8.71, HBA 8, HBD 0, PSA 113.04, QED 0.11
Compound (SMILES): Cc1ccc(-n2ccc(=O)c(O)c2)cc1C
InChIKey: AJROUPKMANGNIN-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver MB-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 215.25, ALogP 2.16, HBA 3, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: FPUGCKCJMKALKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 483.58, ALogP 4.1, HBA 8, HBD 2, PSA 111.19, QED 0.44
Compound (SMILES): Cc1cc(Oc2cc(C)n(C)n2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: QRPMBAACFVNHJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 343.41, ALogP 3.24, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CCCc1nc(CC)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: CNMDDMWQBWNQBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 16.93 nM (pChEMBL 7.769999980926514)
Descriptors: MW 557.67, ALogP 7.48, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cccc(COc2ccc(-c3cccc(C(=O)O)c3)cc2)c1
InChIKey: UHDMUVXJLUMKEW-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 588.49, ALogP 9.29, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5OCC6)CC4)n3-2)OCCO1
InChIKey: JXPQCMGVIQVMKK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 479.97, ALogP 3.02, HBA 8, HBD 0, PSA 64.88, QED 0.56
Compound (SMILES): CN1CCN(CCN2Cc3nc(Nc4ccc(-c5cnc6cc(F)ccn56)c5c4C(=O)NC5)ccc3C23CCOCC3)CC1
InChIKey: QRUGEUVYTIYGTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 596.71, ALogP 3.59, HBA 9, HBD 2, PSA 90.27, QED 0.35
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC(C)(C)O)cc21
InChIKey: YTHNZIBVIZRJEX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.55, ALogP 3.22, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): CCn1cc(C)c2c(Cc3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: YCELBYWWMDVEHU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.34, ALogP 3.07, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): C=C(C)[C@H]1CCC(C(=O)O)=C[C@@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: LDMILSDGSQMZOB-UXHICEINSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 155.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 400.56, ALogP 6.43, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC(C)(C)[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: BTYHHHKMVYAHBQ-HRQVEJTHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta2 nAChR assessed as reduction in acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1641.91