lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: NAURXZFHWXEHHU-TVQQKXRKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 408.49, ALogP 1.75, HBA 7, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCO2.Cl
InChIKey: VRUWFFPOIUGEMW-BJMABRHOSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) assessed as 4,4'-diapophytoene accumulation by Western blot analysis
Measurement: IC50 = 407.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.38, ALogP 5.27, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): CCC[n+]1ccc(CC2CCc3cc(OC)ccc3C2=O)c(C(C)=O)c1.[I-]
InChIKey: MGVWOUPGMSMZOC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 3.58, HBA 3, HBD 0, PSA 47.25, QED 0.59
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIKey: PVAWMRNDSIIVHE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 442.52, ALogP 6, HBA 3, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): c1cnc(CN(CCCN2CCNCC2)[C@H]2CCCc3cccnc32)nc1
InChIKey: OHPKTACRETYFKH-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 4316 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.51, ALogP 2.05, HBA 6, HBD 1, PSA 57.18, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: NSTUWDWGGWTMOI-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 484.52, ALogP 4.92, HBA 4, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): CC(C)C(=O)OC[C@@H]1O[C@@H](n2cnc(N)c3c(C(N)=O)c(Br)nc2-3)[C@@H](O)[C@@H]1O
InChIKey: FECJFYFWBIAIIL-WYLSKWGASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.27, ALogP -0.36, HBA 10, HBD 4, PSA 175.81, QED 0.44
Compound (SMILES): CCCOC(=O)CCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: JVIZZONJRANVQQ-GZTJUZNOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.42, ALogP 2.13, HBA 4, HBD 2, PSA 76.71, QED 0.35
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: ZYZYGWWRCWBUMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)ccc3n2)cc1
InChIKey: KMFGCJWPFAWJQJ-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 420.55, ALogP 5.56, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCC[N+](C)(C)[O-])nc4)ccc3ncc21
InChIKey: YWWRBCANJMVMFO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.57, ALogP 3.64, HBA 8, HBD 0, PSA 94.23, QED 0.23
Compound (SMILES): CCCOc1ccc(-c2cc(O)c3c(OC)cccc3n2)cc1
InChIKey: NGUAOBDHSBRJHX-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 309.37, ALogP 4.4, HBA 4, HBD 1, PSA 51.58, QED 0.76
Compound (SMILES): CC[n+]1ccc2c3c(nc(O)c2c1)-c1ccccc1C3.[Cl-]
InChIKey: DIYUZLXDOPQGDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE at using acetylthiocholine iodide substrate by spectrophotometry based Ellman's assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 263.32, ALogP 2.82, HBA 2, HBD 1, PSA 37, QED 0.54
Compound (SMILES): COC(=O)COc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: LNEOKWTUEMPACN-UDWIEESQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 357.44, ALogP 2.46, HBA 5, HBD 2, PSA 85.94, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: LIKDFTWWPULYOJ-FBYJCYDQSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1457.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2c(C(c3ccccc3O)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc(C)cc3)[nH]c3ccccc23)cc1
InChIKey: SRGAEZIITJRZBI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 732.93, ALogP 7.19, HBA 5, HBD 5, PSA 144.15, QED 0.09
Compound (SMILES): CO[C@H]1O[C@H](CSCCNC(=N)N)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BDOOKFLCWHPBTQ-ZEBDFXRSSA-N
Target: Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKU0
Assay: Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis
Measurement: Ki = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 295.36, ALogP -2.34, HBA 7, HBD 6, PSA 141.05, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccc(S(N)(=O)=O)cc2)C(C)C)cc1
InChIKey: XDBWUTHSNGQTNQ-GOSISDBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 881.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.49
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: WAVJRMCNDPAQPS-BAILOTOSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused DBD RORgammat LBD (unknown origin) expressed in HEK293 cells assessed as coactivator recruitment incubated for overnight in presence of ursolic acid by luciferase reporter gene Assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 583.99, ALogP 6.88, HBA 4, HBD 1, PSA 83.91, QED 0.24
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)Nc1ncc(-c2ccc(C(=O)O)cc2)[se]1)C(=O)O
InChIKey: CYDBZGGKQOZWAX-UEWBEXHJSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of ARC-1504/ARC-1513-5O from CK2alpha (unknown origin) (1 to 335 residues) after 15 to 60 mins by luminescence assay
Measurement: Kd = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1299.08
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3COCCN(C)C3)cc2c1
InChIKey: XALIYINRGFCJIH-UCFCWBNQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.55, ALogP 2.57, HBA 4, HBD 3, PSA 86.46, QED 0.58
Compound (SMILES): Oc1cccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c1
InChIKey: ZOCIUTOGAXVSTJ-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by in cell western assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473.59, ALogP 6.21, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C3(O)CSC(=S)N3Cc3cccnc3)cc2)cc1
InChIKey: IPJLMKVRDUFHOQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 471.63, ALogP 3.87, HBA 6, HBD 2, PSA 82.53, QED 0.53
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(C)CC3)s2)cc1
InChIKey: QVFHWMMQJBPSEQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.54, ALogP 3.3, HBA 5, HBD 1, PSA 70.08, QED 0.69
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O
InChIKey: MCDADOMPEINVRO-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of full length C-terminal FLAG tagged human SMS2 expressed in HEK293 cell membranes using DMPC-d72 and C17-ceramide as substrate after 15 mins by RapidFire/mass spectrometry assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 511.47, ALogP 5.45, HBA 4, HBD 0, PSA 45.55, QED 0.44
Compound (SMILES): COc1cc2ccn(CCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC
InChIKey: SFICPVORFVXNPV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged full length recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.59, ALogP 4.53, HBA 8, HBD 3, PSA 120.28, QED 0.16
Compound (SMILES): O=C(O)C1CCCN(CCCC=Cc2cccc(N=Nc3ccccc3)c2)C1
InChIKey: YIZRPWOPJBMTNA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 5.69, HBA 4, HBD 1, PSA 65.26, QED 0.47
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OCc3ccc(C(=O)O)cc3)cc1)c1ccc3ccccc3c1N2
InChIKey: OEWSFPVLNFZYKA-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast GCN5 (99 to 262 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin tagged H3 peptide ( 1 to 23 residues) and [3H]-Ac-CoA addition and measured after 60 mins by radioactive acetylation assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 475.54, ALogP 6.68, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): Nc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: HATYMLATGSIWGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 253.26, ALogP 2.75, HBA 4, HBD 2, PSA 76.46, QED 0.52
Compound (SMILES): O=c1oc2cc(O)ccc2c(Oc2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(O)cc1
InChIKey: OLTBLMNJRAHYAR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 473.53, ALogP 5.53, HBA 7, HBD 2, PSA 92.37, QED 0.34
Compound (SMILES): COc1ccc(-c2c(Oc3ccc(OCCN4CCCCC4)cc3)c3ccc(OC)cc3oc2=O)cc1
InChIKey: MRORPVVAMPUYPT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 501.58, ALogP 6.13, HBA 7, HBD 0, PSA 70.37, QED 0.26
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3C(F)F)c2)cn1
InChIKey: UTGAHEBFVPQOGI-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 409.37, ALogP 2.11, HBA 7, HBD 2, PSA 111.72, QED 0.78
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(Nc3ccccc3)C(c3ccccc3)C2)c1
InChIKey: FRPYSHYFXSVLBY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.49, ALogP 2.69, HBA 5, HBD 1, PSA 67.23, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccc(F)cc2)c2ncc(C(=O)NCCCn3ccnc3)s2)cc1
InChIKey: ROEPGCSNAWAJRM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.58, ALogP 3.62, HBA 8, HBD 3, PSA 112.38, QED 0.16
Compound (SMILES): NCCCCN(Cc1ccc(Cl)cn1)C[C@H]1Cc2ccccc2CN1
InChIKey: UEVVLACOQRQXSW-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.92, ALogP 2.99, HBA 4, HBD 2, PSA 54.18, QED 0.71
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: FQOJFAZVDGPADJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 508.75, ALogP 6.44, HBA 6, HBD 1, PSA 49.86, QED 0.37
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@H]2CO)cc1F
InChIKey: CIYOJHWZOLYRDY-PXAZEXFGSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.3, ALogP 3.06, HBA 5, HBD 1, PSA 90.63, QED 0.76
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)Nc2cccc3ccccc23)c1
InChIKey: HOJQNBKLKYCOIL-IBGZPJMESA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 476.49, ALogP 1.47, HBA 5, HBD 7, PSA 186.5, QED 0.18
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)C
InChIKey: QVKJHTQSZHYYSV-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.61, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): O=C1SCc2ccccc21
InChIKey: NSSBUSDEHNCUIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 150.2, ALogP 2.07, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(CN2CCCC2)cc1
InChIKey: HOXZSLITAPMTLB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 in human MDA-MB-231 cells preincubated for 15 mins followed by biotinylated TN41003 addition measured after 30 mins by rhodamine staining-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.48, ALogP 3.1, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Cc1oc2c(c1C(=O)OCCC[n+]1ccc(N(C)C)cc1)C(=O)c1ncccc1C2=O.[Br-]
InChIKey: MGBMIBRDSQPKQF-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 420.45, ALogP 2.36, HBA 7, HBD 0, PSA 93.59, QED 0.27
Compound (SMILES): CC(C)Cc1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: SSUMENYDPJKIDA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.07, ALogP 8.04, HBA 5, HBD 3, PSA 92.08, QED 0.18
Compound (SMILES): O=C1N(Cc2nc3cc(Br)ccc3n2CCCCO)c2ccccc2C12CNC2
InChIKey: DLVQCNMGABZBFY-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.36, ALogP 2.96, HBA 5, HBD 2, PSA 70.39, QED 0.56
Compound (SMILES): Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2ccccn2)CC1
InChIKey: YZDSYFCJLPXEFR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.31, ALogP -0.59, HBA 3, HBD 3, PSA 107.62, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2CC(=O)N(C)C
InChIKey: BSYQKWHLQZKVIS-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.45, ALogP 2.94, HBA 5, HBD 0, PSA 75.88, QED 0.79
Compound (SMILES): CC(C)c1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)cc1
InChIKey: NXAPPLCTNKMQGV-VDQGFZQOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 63110 nM (pChEMBL 4.199999809265137)
Descriptors: MW 413.55, ALogP 6.01, HBA 4, HBD 0, PSA 45.56, QED 0.48
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(C(F)(F)F)c5)c4)s3)ccc2C1=O
InChIKey: OWCNPQIZXZRLEN-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 529.57, ALogP 5.88, HBA 5, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1NC(=O)CNC(=O)c1cc(C(C)C)c(O)cc1O
InChIKey: ZIVNLJVCIWIWEB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 683.19, ALogP 5.71, HBA 11, HBD 6, PSA 191.87, QED 0.11
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Cl)cc3)C[C@@H]2C1
InChIKey: JUYRRHZGQQHQDH-KGVVSXNQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.45, ALogP 7.09, HBA 4, HBD 2, PSA 100.9, QED 0.27
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NO)CC4)cc3)n2)cc1
InChIKey: QJRBRLFSXAZASV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.52, ALogP 2.86, HBA 8, HBD 4, PSA 143.27, QED 0.23
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2ccccc12
InChIKey: PVKKAJVTYZSBHU-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 260.34, ALogP 2.18, HBA 5, HBD 3, PSA 84.06, QED 0.74
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc4nc(-c5ccccn5)[nH]c4c3)nc2n1
InChIKey: ASIKOYRGPCQQHI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Assay of Phosphodiesterase 10 Inhibition In Vitro: Recombinant human phosphodiesterase 10A (PDE10A) purified to homogeneity from Sf9 cells overexpressing PDE10A gene (GenBank/EMBL accession number: NM_001130690) was used for inhibition tests.Inhibitory activity of the compounds towards PDE10A was tested using PDE-Glo (Promega Corporation, Madison, USA) luminescent method on 96-well plates. Test was performed for 8 concentrations of the compounds. Test compounds were dissolved in 100% DMSO and resulted solutions were diluted 5× in concentrated PDE-Glo Reaction Buffer. Eight concentrations of each tested compound were obtained by subsequent dilution. 5 μl of obtained solutions were added into the wells of 96-well plate. Next, 7.5 μl of a solution containing PDE9A enzyme diluted in 1× concentrated PDE-Glo Reaction Buffer were added into the well to obtain the final amount of 2-10 ng (depending on the activity of the enzyme batch used in the study). In order to facilitate interaction between compounds and the enzyme, plates were incubated for 1 minute at room temperature and then 9 minutes at 4° C. Reaction was initiated by addition of 12.5 μl of 2 μM cAMP solution into the well and subsequently plate was incubated at 30° C.After 40 minutes reaction was stopped by addition of 12.5 μl of PDE-Glo Termination Buffer with high concentration of a known PDE10 inhibitor. Plate content was stirred with orbital shaker at 500 RPMs for 10 minutes and then in the next step 12.5 μl of freshly prepared PDE-Glo Detection Solution were added into the well.Plate was incubated for 20 minutes at room temperature before 50 μl of Kinase Glo reagent (Promega Corporation, Madison, USA) was applied into the wells and incubation at room temperature was continued for the next 10 minutes. After incubation, luminescence intensity in wells was measured with the Victor Light (Perkin Elmer Inc.) luminometer.Percent of PDE10A inhibition by tested compounds was determined based on luminescence intensity measurements in wells containing test compounds and in control wells. Results were then fitted using a four-parameter logistic fit in GraphPad Prism 5.03 software (GraphPad Software Inc.). Negative control wells contained all above mentioned reagents except test compounds and positive control wells contained all above mentioned reagents except test compounds and the PDE10A enzyme. Each chemical compound was assayed in at least two independent runs (2×96-well plate in duplicate) with at least 3 wells of each of the controls.
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.38, ALogP 3.35, HBA 6, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): COc1ccc(OC)c(-c2cccc3c(Cl)c(Br)c(C(F)(F)F)nc23)c1
InChIKey: MYGWWRRXBSAQHA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.65, ALogP 6.35, HBA 3, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCC(C)C)cc3)nc2N1C1CCCC1
InChIKey: UXNCNPVLRQGOMH-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 21.77 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.64, ALogP 3.66, HBA 7, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): O=C(O)C1CCCN(CCC#Cc2cccc(/N=N/c3ccccc3)c2)C1
InChIKey: ICLXFBQEDLKKEJ-WCWDXBQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 361.44, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2ccncc2)c1
InChIKey: HXCFIPNJPNBZPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4EBP1 peptide as substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 572.07, ALogP 5.18, HBA 8, HBD 2, PSA 104.74, QED 0.33
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2ccc(CCC(=O)O)n2)cc(OC)c1C
InChIKey: UPNZABSNLTXADY-IDISGSTGSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.58, ALogP 4.6, HBA 6, HBD 2, PSA 93.81, QED 0.38
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl
InChIKey: UPEIOYHNUXXEJN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from beta1-adrenergic receptor in rat brain cortex after 1 hr by Microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 1.51, HBA 6, HBD 2, PSA 99.91, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccc(Cl)cc3)C=C1C(C)=O)C2=O
InChIKey: CEKKZIPGBWGHEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.95, ALogP 5.6, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: UEKPDDMOEDHDCS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 90 mins using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC) by fluorescence based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.53, ALogP 3.46, HBA 5, HBD 3, PSA 101.98, QED 0.35
Compound (SMILES): O=C(c1cc(Sc2ccc(Cl)cc2Cl)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: RWYPSUVHSWQWRI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.33, ALogP 5.71, HBA 4, HBD 2, PSA 60.77, QED 0.56
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccnc(C(F)(F)F)c3)cn2)n1
InChIKey: ONNRQYRXQSZOBI-KBXCAEBGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 472.47, ALogP 5.11, HBA 7, HBD 1, PSA 93.13, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CFKHGWBNSVRIGR-DARPEHSRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 2273.7 nM (pChEMBL 5.639999866485596)
Descriptors: MW 488.55, ALogP 2.84, HBA 8, HBD 2, PSA 161.83, QED 0.28
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCN3CCCCC3)c2c1
InChIKey: UPNQBXYOGHSOMM-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.59, ALogP 5.53, HBA 4, HBD 1, PSA 31.4, QED 0.57
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)c1cccc(F)c1
InChIKey: JZQIXBBKBINZEG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.3, ALogP 6.17, HBA 3, HBD 2, PSA 75.95, QED 0.35
Compound (SMILES): CC(C)c1cc(C(=O)NCC(=O)Nc2cccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2)c(O)cc1O
InChIKey: KRLXAMYCTFKVRB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 653.16, ALogP 5.7, HBA 10, HBD 6, PSA 182.64, QED 0.12
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Oc3ccccc3F)c2F)CC1
InChIKey: KMRHDSYHWXWXHJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.44, ALogP 3.56, HBA 7, HBD 0, PSA 83.01, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1/C=N/Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZYBWPQYYHCKNTG-DPNNOFEESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 572.59, ALogP 5.97, HBA 9, HBD 3, PSA 166.35, QED 0.11
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cncs5)[nH]c4c3)nc12
InChIKey: VVXLORMZKYTCLZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 347.41, ALogP 3.41, HBA 7, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: FALNSHPCCKELHZ-XMMPIXPASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 483.53, ALogP 4.05, HBA 5, HBD 3, PSA 137.16, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nccc(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: QATNUIJGLPSGNE-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.52, ALogP 2.96, HBA 6, HBD 3, PSA 117.09, QED 0.35
Compound (SMILES): COc1ccc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cn1
InChIKey: BOHUPTPKVLIDQI-HXUWFJFHSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.64, ALogP 6.05, HBA 6, HBD 1, PSA 92.62, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIKey: KRMDPWLIHGQVGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.89, ALogP 2.85, HBA 7, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc4ccccc4s3)c1=O)CCOC2
InChIKey: UWKUIXNEIFYFGM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.43, ALogP 1.1, HBA 8, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): CC(C)C(=O)N1CCC(C[C@@H](c2nc3cc(F)ccc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: BRYOCFDMHMUJGE-PMERELPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 597.69, ALogP 6.3, HBA 6, HBD 0, PSA 87.98, QED 0.22
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(F)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: GRNOTHVCPGIQQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 486.57, ALogP 2.75, HBA 9, HBD 3, PSA 110.69, QED 0.46
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2occc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: JYHWESDDXSBHEO-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 467.57, ALogP 3.94, HBA 6, HBD 2, PSA 96.8, QED 0.52
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(C(=O)O)cc1
InChIKey: MXTLBJFCRXQEFP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.46, ALogP 4.22, HBA 6, HBD 2, PSA 97.75, QED 0.64
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCCc2ccccc21
InChIKey: CAVBMFHSZMDUGX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 337.81, ALogP 5.19, HBA 2, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): O=C(c1cncc2ccccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: KLSFABQWJKTMKF-RUZDIDTESA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 534.84, ALogP 5.99, HBA 3, HBD 0, PSA 53.51, QED 0.32
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O
InChIKey: QXHPVHPQZWZDSP-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 366.4, ALogP 1.71, HBA 6, HBD 2, PSA 103.73, QED 0.73
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccccc2Cl)c1C(=O)c1cccc(Cl)c1
InChIKey: KTGJCURICOHBFP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.31, ALogP 6.03, HBA 3, HBD 2, PSA 75.95, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: KZTIIZPVRFVAMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.77, ALogP 5.34, HBA 5, HBD 2, PSA 62.73, QED 0.64
Compound (SMILES): COc1cc(C2CC(c3ccc(Cl)cc3)=NN2C(C)=O)ccc1O
InChIKey: DDBOVZJFZPFQFA-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.8, ALogP 3.75, HBA 4, HBD 1, PSA 62.13, QED 0.92
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCc2ccccc2C1
InChIKey: KZXPBIGXGGBZGL-MWHQWTMUSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1179.39
Compound (SMILES): CCc1ccc(-c2nsc(C(F)(F)C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: NPNIGANFKCIYQA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 513.53, ALogP 7.24, HBA 4, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): Fc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)c(F)c1
InChIKey: BYATXGJUYSORFF-FSJBWODESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 384.46, ALogP 5.13, HBA 5, HBD 1, PSA 40.52, QED 0.49
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cnc(O)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: LWWPACADRSPIBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 419.49, ALogP 1.92, HBA 8, HBD 4, PSA 147.3, QED 0.48
Compound (SMILES): COCCc1ccc(OCc2ccc(-c3cc(C(F)(F)F)cc(S(=O)(=O)NCCc4cccc(F)c4)c3)cc2)cc1
InChIKey: LLDGVOCVEKIDDF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant human N-terminal GST-His6-fused erbB4 expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counting method
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 587.64, ALogP 6.8, HBA 4, HBD 1, PSA 64.63, QED 0.19
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)C(=O)O
InChIKey: RSBUOFNPLDYKRF-GJZGRUSLSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 426.35, ALogP 2.34, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): COc1nc(F)c(F)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: DIZPSQNBTJEHIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 370.16, ALogP 2.87, HBA 5, HBD 1, PSA 81.18, QED 0.9