lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1(C(F)(F)F)CCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: SKDYGDURZUQOGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 604.46, ALogP 6.5, HBA 6, HBD 1, PSA 79.18, QED 0.29
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5cccn5C)nn34)ccnc2c1
InChIKey: VJUVXAOZBPECQC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.44, ALogP 3.33, HBA 9, HBD 0, PSA 79.36, QED 0.46
Compound (SMILES): C[C@H](Cc1ccc(OCc2ccc(C#N)cc2)cc1)N(C)CC(=O)O
InChIKey: BVKWXBLWSYJWAS-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 3749 nM (pChEMBL 5.429999828338623)
Descriptors: MW 338.41, ALogP 3.08, HBA 4, HBD 1, PSA 73.56, QED 0.8
Compound (SMILES): O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIKey: PUGCYUNGJKYXAB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 476.61, ALogP 3.54, HBA 7, HBD 3, PSA 95.17, QED 0.32
Compound (SMILES): C#CCCC(=O)Nc1ccc(CCN(CCC)C2CCc3c(O)cccc3C2)cc1
InChIKey: QLIGLWCIUGCMOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes co-expressing mGluR5a (unknown origin) after 1 hr by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.55, ALogP 4.56, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): C=Cc1oc2c(OCC)cccc2c(=O)c1CN(/C=C/C(C)=O)Cc1ccccc1
InChIKey: DZNRHBTZBCNVTA-CCEZHUSRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.48, ALogP 4.94, HBA 5, HBD 0, PSA 59.75, QED 0.47
Compound (SMILES): COc1ccc(/C=C2\SC(NC3=NN(C(C)=O)C(C)(c4ccccc4)S3)=NC2=O)cc1OC
InChIKey: DMYVWESBQRLREL-UYRXBGFRSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 482.59, ALogP 4, HBA 8, HBD 1, PSA 92.59, QED 0.66
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(CCCCCCCCN1CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C1)C2
InChIKey: JZGFNQWXPTYJTH-IMQHVOHSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 120 secs by spectrophotometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 658.88, ALogP 6.02, HBA 8, HBD 2, PSA 83.86, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C
InChIKey: IRFLYSQYRAMPTO-FSLKYBNLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1179.57
Compound (SMILES): NS(=O)(=O)NCCNC1=NON/C1=C(/NO)Nc1ccc(F)c(Br)c1
InChIKey: UHJASCCFJDTSTD-PKNBQFBNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFN-gamma-stimulated IDO1 in human HeLa cells after 24 hrs by Ehrlich's reagent based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.26, ALogP -0.62, HBA 9, HBD 7, PSA 162.13, QED 0.22
Compound (SMILES): Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: RGFGSHDWFCMDPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 3.33, HBA 4, HBD 2, PSA 78.33, QED 0.43
Compound (SMILES): Clc1nc(N2CCC(N3CCCCC3)CC2)c2ccn(Cc3ccc4ccccc4c3)c2n1
InChIKey: MABXCJUQEDAQBY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human H3 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.03, ALogP 5.74, HBA 5, HBD 0, PSA 37.19, QED 0.36
Compound (SMILES): O=C(O)C1=C/C(=C\c2cc(C(c3ccc(O)c(C(=O)O)c3)c3ccc(O)c(C(=O)O)c3)cc(C(=O)O)c2O)C=CC1=O
InChIKey: UUSQMLFNIONZKV-QPEQYQDCSA-N
Target: Complement component C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P02748
Assay: Inhibition of C9 binding to C5b678 in zymogen activated human serum assessed as suppression of human erythrocyte lysis after 1 hr by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 572.48, ALogP 3.61, HBA 8, HBD 7, PSA 226.96, QED 0.15
Compound (SMILES): CN(CC(=O)O)[C@H](COCc1ccccc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NWAJJAAREYCLNI-DEOSSOPVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.52, ALogP 4.41, HBA 4, HBD 1, PSA 59, QED 0.47
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2cccc(Cl)c2)cc1
InChIKey: UCUWSCYKWQPSMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 49640 nM (pChEMBL 4.300000190734863)
Descriptors: MW 593.04, ALogP 7.1, HBA 8, HBD 1, PSA 103.79, QED 0.19
Compound (SMILES): Cc1cc(C)n(-c2cc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)cc(N3CCOCC3)c2)n1
InChIKey: QESJLCKQPIPWOH-LEAFIULHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 572.75, ALogP 4.59, HBA 8, HBD 2, PSA 95.75, QED 0.36
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZMKYGECKCHAFQG-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c(NCc3cccc(C(F)(F)F)c3)nnnc12
InChIKey: MOBYNHZKBQPFPX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 347.3, ALogP 2.75, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2C)c1
InChIKey: WNRZAINOLZAVFD-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 414.46, ALogP 2.43, HBA 5, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): COc1cccc(C2=C(c3cccc(OC)c3)c3cc(-c4ccc(C)cc4)ccc3C2=O)c1
InChIKey: GQHGSTXHKLVHBR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 432.52, ALogP 6.83, HBA 3, HBD 0, PSA 35.53, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GXOGIDGKCLOVRP-VGWMRTNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine kidney DPP4
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 412.53, ALogP 0.47, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): C[C@H](CCCCC(=O)NO)Nc1c(Nc2ccc(OC(F)(F)F)cc2)c(=O)c1=O
InChIKey: WFKNHSZTAURQLQ-SNVBAGLBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 415.37, ALogP 2.79, HBA 7, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cc(Cl)c(N)c(Cl)c2)CC1
InChIKey: SQAKVUWSGHLBGX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reduction in low pH-induced receptor activation by measuring decrease in intracellular calcium level preincubated with cells for 5 mins followed by incubation under pH 6 to 6.3 condition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.34, ALogP 5.08, HBA 4, HBD 2, PSA 71.25, QED 0.59
Compound (SMILES): O=C(Nc1ccncn1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: UFMVROMFNIJVFJ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 2.31, HBA 4, HBD 2, PSA 77.15, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: BBOHJAPVOXKWPE-CSYZDTNESA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1198.57
Compound (SMILES): COc1ccc(/C=C2\Oc3c(C)c(O)c4c(c3C2=O)OC2=CC(O)=C(C(C)=O)C(=O)[C@@]24C)cc1
InChIKey: CQRREURAKBLSDR-IXTHLRQQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 460.44, ALogP 3.84, HBA 8, HBD 2, PSA 119.36, QED 0.52
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@@H](NCC(=O)N1CCC[C@H]1C#N)C2
InChIKey: MDIWPVUJDDNXFG-AYMQEEERSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using H-Gly-Pro-AMC as substrate measured after 10 mins
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 289.42, ALogP 2.31, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(C[C@@H](Oc3ccc(-c4ccccc4)cc3)C(=O)O)cc2)cc1
InChIKey: IIQJBVKNHBQWHS-SZAHLOSFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 558.63, ALogP 7.17, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): O=C1c2cccnc2C(=O)c2c1c(C(=O)Nc1ccccc1)c1ccccn21
InChIKey: DQTGGEGJZDHXIR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-Tryptophan as substrate after 75 mins by UV absorption method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 367.36, ALogP 3.36, HBA 5, HBD 1, PSA 80.54, QED 0.52
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCCC3)CC1
InChIKey: NSZLNENBXHTWJU-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 31500 nM (pChEMBL 4.5)
Descriptors: MW 389.52, ALogP 2.72, HBA 4, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3ccccc3c1)C2=O
InChIKey: YPSKYNKEQAAUJV-HAHDFKILSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate by UV-visible spectrophotometric Ellman's method
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 376.46, ALogP 6.34, HBA 2, HBD 0, PSA 26.3, QED 0.39
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5ccncc5)nn34)ccnc2c1
InChIKey: ZGBGRDYSKCEMRX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.43, ALogP 3.38, HBA 9, HBD 0, PSA 87.32, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Nc1ncnc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc13)C2
InChIKey: CMRIZTPKMRPWTF-BCDXTJNWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 525.64, ALogP 3.91, HBA 10, HBD 2, PSA 139.3, QED 0.5
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: TVTKXMSEQXXPJA-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): Cc1ccc(-c2c(C(=O)O)nnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZCELAJXJQJOMME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 7616.1 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.38, ALogP 1.59, HBA 6, HBD 2, PSA 128.17, QED 0.73
Compound (SMILES): O=C(CCC(=O)Nc1c[nH]c2ccccc12)Nc1ccccc1
InChIKey: QFMWTULSIFLZKM-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.53, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)[C@H]1CC[C@H](Nc2ccc(C(F)(F)F)cn2)CC1
InChIKey: SZRSGQLLZMZXLZ-AQYVVDRMSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 460.52, ALogP 5.96, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): O=C(N[C@@H](c1cccc(C(F)(F)F)c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: YNRFVYBOUKLFOD-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 475.39, ALogP 6.19, HBA 3, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): N[C@@H](Cc1cccnc1)C(=O)O
InChIKey: DFZVZEMNPGABKO-ZETCQYMHSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 166.18, ALogP 0.04, HBA 3, HBD 2, PSA 76.21, QED 0.66
Compound (SMILES): COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cc4)C3)nc3c2CCC3)cc1OC
InChIKey: AQPWGHPLHYLGRK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.56, ALogP 3.43, HBA 8, HBD 3, PSA 125.91, QED 0.42
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cn(CCC(=O)OC)nn2)c1=O
InChIKey: ZMWUBHIJMHHJGV-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using (H-Gly-Pro-AMC as substrate
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.48, ALogP -0.84, HBA 11, HBD 1, PSA 130.27, QED 0.45
Compound (SMILES): COc1ccc(N(C)C2=CC(=O)C(=O)c3ccccc32)cc1F
InChIKey: KLJFCDATMGOGMZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 311.31, ALogP 3.08, HBA 4, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CN(C)c1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
InChIKey: WQQMBGOPHGNUHO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 360.41, ALogP 1.57, HBA 7, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): O=C(c1ccc2cc[nH]c2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: CIQYOPUXLSOUKW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 4955 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.45, ALogP 4.85, HBA 2, HBD 1, PSA 56.41, QED 0.62
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)(F)F)c3)nnnc12
InChIKey: RXGPGJLXVSGRAU-MRXNPFEDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 434.4, ALogP 3.14, HBA 6, HBD 2, PSA 97.03, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(Cl)c(-c3ccccc3)c(Oc3ccc(OCCN(C)C)cc3)n2)cc1
InChIKey: ZQKJHONBRZABHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 475.98, ALogP 6.21, HBA 6, HBD 0, PSA 56.71, QED 0.27
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: QBDUGUHPPDXYOU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.4, ALogP 4.24, HBA 3, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCCCN(C)CCCCCNC(=O)COc2cncc(C#Cc3csc(C)n3)c2)nn1
InChIKey: HWAXOXRRJFJRSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes co-expressing mGluR5a (unknown origin) after 1 hr by liquid scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 920.24, ALogP 8.17, HBA 14, HBD 1, PSA 132.23, QED 0.04
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCCCCC(=O)NO
InChIKey: SEXLEEQQVYCAEO-XIFFEERXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 605.69, ALogP 4.91, HBA 10, HBD 3, PSA 157.05, QED 0.08
Compound (SMILES): CCCCS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: HXDJWCZZOPPQEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 545.5, ALogP 5.04, HBA 7, HBD 0, PSA 84.22, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)CSC[C@H](N)C(=O)NCc1ccc(O)c(OC)c1.O=C(O)C(F)(F)F
InChIKey: AUTXTOBMVZEGKU-UQIIZPHYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.8, ALogP 6.1, HBA 7, HBD 3, PSA 110.88, QED 0.11
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC3CCC(F)(F)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: XSDXNVMLXLEGSP-ULDOEVFSSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 488-dye based TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 521.66, ALogP 6.13, HBA 5, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCCC2)s1
InChIKey: KTCAJGTZNURMKJ-KIHHCIJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 483.73, ALogP 5.69, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cccc(N(C)C)c2o1
InChIKey: UQQOZNMYQMWJSC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.68, ALogP 7.43, HBA 5, HBD 1, PSA 58.37, QED 0.23
Compound (SMILES): Cc1ccccc1[C@H](NC(=O)c1ccc2cccnc2c1)c1ncccc1C(F)(F)F
InChIKey: QYVLMTPSKPAZJO-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.42, ALogP 5.48, HBA 3, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccco1)C4=O
InChIKey: DSEMITMXYHMTDC-ZHBYIJCFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 420.37, ALogP 3.43, HBA 8, HBD 2, PSA 123.27, QED 0.56
Compound (SMILES): NCNC(=O)c1ccc(Cl)cn1
InChIKey: DFGPQDVBBDWLTG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat MAOB using benzylamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 34790 nM (pChEMBL 4.460000038146973)
Descriptors: MW 185.61, ALogP 0.38, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): CCc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: HZYHQHCKBTWZMB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 267.33, ALogP 3.86, HBA 4, HBD 0, PSA 42.16, QED 0.72
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1
InChIKey: JNNDLQDMNXKSCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 369.45, ALogP 3.44, HBA 3, HBD 3, PSA 105.05, QED 0.64
Compound (SMILES): Cl.NC(Cc1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1)C(=O)O
InChIKey: OILCJGMXMXWNHG-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Inhibition of LAT1-mediated [14C]-L-leucine uptake in human MCF7 cells after 5 mins by liquid scintillation counting method
Measurement: IC50 = 32380 nM (pChEMBL 4.489999771118164)
Descriptors: MW 344.37, ALogP 1.02, HBA 5, HBD 5, PSA 132.88, QED 0.48
Compound (SMILES): O=C(Cc1cccc(OCCN2CCCCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: ZPMJSCUYKDXFKU-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.55, ALogP 4.25, HBA 6, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cccc(CN(C)C)c2o1
InChIKey: YGOFGCMLLBWLSV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 481.71, ALogP 7.43, HBA 5, HBD 1, PSA 58.37, QED 0.22
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: GISYNVVHFTZNHY-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.29, ALogP 4.83, HBA 2, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OOOVILGNZRHNSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 611.44, ALogP 6.14, HBA 8, HBD 1, PSA 101.3, QED 0.25
Compound (SMILES): Fc1ccc(Nc2nc(NCC3CC3)c3ccccc3n2)cc1Cl
InChIKey: PNKRAJSOASQNCQ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 342.81, ALogP 4.99, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): COc1ccc(C2=C(c3cc(OC)cc(OC)c3)C(=O)c3ccc(-c4ccccc4)cc32)cc1
InChIKey: AUDSURJALVDOIZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.52, ALogP 6.53, HBA 4, HBD 0, PSA 44.76, QED 0.34
Compound (SMILES): [Br-].c1ccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)cc1
InChIKey: SWTYIABNVSJYKQ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.46, ALogP 5.18, HBA 1, HBD 0, PSA 8.81, QED 0.4
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KWUXNWWMRBXQRC-BBBXVDCKSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H](CCC(=O)O)O4)c2)C1
InChIKey: UVTUDSCQHTVDKD-BRWVUGGUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.44, ALogP 4.75, HBA 4, HBD 1, PSA 64.99, QED 0.7
Compound (SMILES): C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1
InChIKey: FVEYIFISRORTDD-ROUUACIJSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.5, ALogP 3.74, HBA 6, HBD 1, PSA 97.99, QED 0.54
Compound (SMILES): COC(=O)Cc1cccc(C[C@H](N)C(=O)O)c1
InChIKey: UUYOJJYHZFAUQI-JTQLQIEISA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 237.25, ALogP 0.36, HBA 4, HBD 2, PSA 89.62, QED 0.72
Compound (SMILES): CCn1nc(C)c2cc(Nc3n[nH]c4cccnc34)ccc21
InChIKey: CJSBLUOHVDULKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 292.35, ALogP 3.38, HBA 5, HBD 2, PSA 71.42, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)nc(-c3cc[n+]([O-])cc3)n2)cc1
InChIKey: ARIRHUFCSAVDLN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.41, ALogP 3.08, HBA 5, HBD 1, PSA 119.6, QED 0.42
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: FVNKMSONBLQBNG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 515.58, ALogP 4.26, HBA 9, HBD 5, PSA 173.64, QED 0.1
Compound (SMILES): CCN(CC)CCCNC(=O)c1nc(-c2ccc(OC)cc2)no1
InChIKey: NYQGHOHKOXYFMD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 332.4, ALogP 2.21, HBA 6, HBD 1, PSA 80.49, QED 0.71
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: YJXODXFHFQYURN-NTKDMRAZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.6, ALogP 4.83, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): COc1c(C)cccc1NC(=O)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: ZLGLDRKLZAITEA-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 3.84, HBA 3, HBD 2, PSA 60.6, QED 0.74
Compound (SMILES): CCc1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: XTUPAIFUTHNIHK-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCOC(=O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GUDXYMNVGDWCBE-FPDIGDQTSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 30 mins by fluorescence method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 544.65, ALogP 4.12, HBA 6, HBD 3, PSA 113.96, QED 0.21
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(CC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: LFINVJMJDCOYOK-LJQANCHMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as reduction in anti-IgM antibody-stimulated B cell proliferation after 2 days alamar blue assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 544.68, ALogP 2.93, HBA 10, HBD 1, PSA 120.7, QED 0.43
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: SZFLIJZUBSCPSS-GJZGRUSLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 334.23
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(CS(C)(=O)=O)nc3n2)cc1CO
InChIKey: ARHRUHCHMKRMQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 444.51, ALogP 1.57, HBA 9, HBD 1, PSA 114.74, QED 0.6
Compound (SMILES): C=Cc1oc2c(OCC)cccc2c(=O)c1CN(Cc1ccccc1)/C(=C/C(=O)OC)C(=O)OC
InChIKey: JFVWFYAVOKOIOJ-RCCKNPSSSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.51, ALogP 4.07, HBA 8, HBD 0, PSA 95.28, QED 0.32
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NC(=O)C(C)C)c(F)c2)CC1
InChIKey: WNZWEGLYPDNPDW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.56, ALogP 5.49, HBA 4, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): Clc1nc(N2CCC(N3CCOCC3)CC2)c2ccn(Cc3ccccc3)c2n1
InChIKey: MZRAZNYOBGJWAC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human H3 receptor
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 411.94, ALogP 3.43, HBA 6, HBD 0, PSA 46.42, QED 0.62
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c12
InChIKey: LAXYZWGJAJSIDL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 523.9, ALogP 7.46, HBA 5, HBD 3, PSA 106.07, QED 0.23
Compound (SMILES): CC(C)Cc1ccc(S(C)(=O)=O)cc1
InChIKey: HRHZVFKTPFMCPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 22040 nM (pChEMBL 4.659999847412109)
Descriptors: MW 212.31, ALogP 2.29, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-QVKFZJNVSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced increase in intracellular calcium level pretreated for 5 mins followed by LPC addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: SRAAZWOKIPPIDS-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.65, ALogP 4.51, HBA 6, HBD 2, PSA 83.92, QED 0.5
Compound (SMILES): O=C(CCCCCNc1c(NC2CCCCC2)c(=O)c1=O)NO
InChIKey: QQBIVOODIUUILN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 323.39, ALogP 1.5, HBA 6, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): Cc1cc(N2CCCCc3cc(Br)ccc32)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: HXYAPUUVHVPYKN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Channel opening activity at KCNQ2 (unknown origin) expressed in CHO cells after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 443.43, ALogP 6.92, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(N)=O
InChIKey: LXDWQPBYWAMHHV-BNMZFGTOSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1164.55
Compound (SMILES): Cc1ccc(-c2c(C(=O)NN)nnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ILJHVRSSHUVGCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.41, ALogP 0.49, HBA 7, HBD 3, PSA 145.99, QED 0.35
Compound (SMILES): Cc1cc(COc2nn(C)c3cc(Nc4n[nH]c5cccnc45)ccc23)on1
InChIKey: SDOVNZCGLCORAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 375.39, ALogP 3.46, HBA 8, HBD 2, PSA 106.68, QED 0.48
Compound (SMILES): CCCCCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: TZNBJKDHSMPWDK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 468.56, ALogP 2.99, HBA 8, HBD 3, PSA 129.57, QED 0.43
Compound (SMILES): C[Si](C)(O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: FRQLYOZVSRAGAX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.57
Compound (SMILES): CC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(CCCN2CCN3CCC[C@@H]3C2)cc1
InChIKey: OVJHOOWXJSPKQG-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 506.72, ALogP 4.95, HBA 5, HBD 1, PSA 65.54, QED 0.45
Compound (SMILES): CCCCCOC(=O)Nc1ccc(NC(=O)Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]ccc34)cc2)cc1
InChIKey: DQPJVGVLIFFKTJ-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 10.45 nM (pChEMBL 7.980000019073486)
Descriptors: MW 573.69, ALogP 6.12, HBA 6, HBD 6, PSA 136.74, QED 0.09
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1cccc(O)c1)O2
InChIKey: WMHHQTMUYGNAPC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells assessed as suppression of T-current amplitude after 10 mins by whole cell patch clamp method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73