lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3ncsc3n2)c1
InChIKey: OTLSBLDGNIOYNJ-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% hematocrit, 1-2% starting parasitemia, 100 μL total volume) with varying concentrations of the test compounds in a final concentration of 0.1% DMSO. Plates were cultured for 48 hours before harvesting the culture medium for LC-MS analysis. At harvest, thin smears were taken and examined microscopically to observe any alterations in parasite morphology.
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 485.57, ALogP 4.79, HBA 8, HBD 3, PSA 117.71, QED 0.29
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2ccc3ccccc3c2)cc(OC)c1OC
InChIKey: PUIFEAQLHNIDGH-MPIKPJSNSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 474.6, ALogP 5.18, HBA 5, HBD 1, PSA 60.03, QED 0.51
Compound (SMILES): O=C(CSc1nnc(Cn2c(C(F)(F)F)nc3ccccc32)o1)Nc1ccc(F)cc1
InChIKey: MEBCENAHHIUYKQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.41, ALogP 4.36, HBA 7, HBD 1, PSA 85.84, QED 0.35
Compound (SMILES): CNC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
InChIKey: IKHYZEXXCYSYSF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.44, ALogP 3.44, HBA 6, HBD 2, PSA 80.55, QED 0.52
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ccnc-2c1
InChIKey: RRFKLVWKCVSQSZ-VFRFXQOFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 599.03, ALogP 7.24, HBA 6, HBD 2, PSA 109.86, QED 0.31
Compound (SMILES): NCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C1=O
InChIKey: IBEPCZMPULYCBG-QUCCMNQESA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 392.43, ALogP 2.93, HBA 3, HBD 2, PSA 82.43, QED 0.67
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2cccc(C)c2)s1
InChIKey: LFKODAJBKYWWJO-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of recombinant human biotinylated VEGF-165A expressed in HEK293 cells binding to immobilized recombinant full length human FC-tagged NRP1 (chimera active) expressed in HEK293 cells using TMB as substrate incubated for 2 hrs followed by substrate addition by competitive ELISA
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 452.57, ALogP 4.09, HBA 9, HBD 2, PSA 105.82, QED 0.41
Compound (SMILES): O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1cccnc1)N[C@H]1CC[C@H](n2c(=O)[nH]c3ccccc32)CC1
InChIKey: BLLNFHQHPKRASN-MXVIHJGJSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 540.05, ALogP 3.87, HBA 6, HBD 2, PSA 117.16, QED 0.37
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccccc2)CO1.[I-]
InChIKey: GVMIRORNTIIECQ-DFQHDRSWSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): CCOc1cc(C(F)(F)F)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: HJGGPYWWMDRAPX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 606.67, ALogP 4.26, HBA 9, HBD 2, PSA 99.27, QED 0.41
Compound (SMILES): Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
InChIKey: FSWBQPGSMBLQBY-NDEPHWFRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.71, ALogP 6, HBA 8, HBD 3, PSA 113.99, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: DEWOJTIPOJTWSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.36, ALogP 1.29, HBA 4, HBD 2, PSA 80.2, QED 0.86
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(F)c(-c2cccc(CO)c2)c(F)c1
InChIKey: INHJBTZMBKOVDA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 417.37, ALogP 3.48, HBA 6, HBD 1, PSA 85.08, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2c1
InChIKey: HNAOMIOYTIHHCR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.54, ALogP 6.24, HBA 5, HBD 2, PSA 67.66, QED 0.3
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cc2cnn(-c3ccc(F)cn3)c2)c1
InChIKey: GJIDHTCQPKWTIL-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.47, ALogP 2.73, HBA 8, HBD 0, PSA 90.96, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIKey: QNQVGWPXBWZBQX-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Pulldown Assay: Jurkat cells were treated with DMSO or concentration of compound indicated. 6 hours after treatment, cells were washed and harvested by resuspending in lysis buffer (50 mM Hepes pH 7.4, 150 mM NaCl, 1% NP-40, 5 mM EDTA, protease and phosphatase inhibitors) and lysing on ice 30 minutes. Lysates were cleared by centrifugation at 15,000 rpm 30 minutes. Biotin-labeled THZ1 was added to 1 μM to lysates and rotated at 4° C. overnight. Streptavidin-agarose beads were washed and 30 μL slurry was added to each lysate and rotated for 1 hour at 4° C. Beads were washed 5 times with lysis buffer and 50 μL 2×LDS buffer was added to each sample. Samples were boiled and equal volume of protein was loaded onto gel. Gel was transferred to nitrocellulose and blotted for Cyclin K and Cyclin H.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.62, ALogP 5.09, HBA 8, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1nc2ccccc2[nH]1
InChIKey: VXXPBQFXRLTUSZ-RQZCQDPDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 282.28, ALogP 2.47, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: RJMSLYBQWOONJO-DWZUWRIVSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 2328.78
Compound (SMILES): COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C2CC2)CC1
InChIKey: QWKZREQFPCVBBG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes in presence of NADPH by fluorescence assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 548.69, ALogP 4.33, HBA 7, HBD 1, PSA 75, QED 0.33
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-n5cccn5)c(F)cc4Cl)sc3c2)CC1
InChIKey: REUCKKFMLPTUFH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 577.06, ALogP 4.1, HBA 9, HBD 2, PSA 126.29, QED 0.37
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3cc(F)ccc3F)cc2oc1=O
InChIKey: YSQHGFDHOOBXMF-UHFFFAOYSA-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 insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 114.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 482.44, ALogP 3.26, HBA 7, HBD 2, PSA 110.77, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4ccc(-c5ccccn5)cc4I)nc3)cc1)CC2
InChIKey: QSHMQWFJAAJAKJ-RIYZIHGNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 738.63, ALogP 7.81, HBA 7, HBD 1, PSA 85.81, QED 0.11
Compound (SMILES): CC(=O)CCc1cn(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)nn1
InChIKey: CXAFDEOQRFFKTB-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 367.38, ALogP 3.57, HBA 5, HBD 2, PSA 88.91, QED 0.7
Compound (SMILES): O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1)S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: OZASGGBTSGZAOO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-LDEETGEFL-NH2 binding to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia Coli BL21(DE3)pLysS cells centrifuged for 2 mins followed by 30 mins incubation under shaking condition by fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 712.76, ALogP 6.04, HBA 8, HBD 2, PSA 175.64, QED 0.15
Compound (SMILES): CCN(CCCF)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: SNXLPFAADBEOGS-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 651.53, ALogP 4.67, HBA 7, HBD 3, PSA 128.7, QED 0.29
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: IUJTVDNJFPZYBL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Displacement of [3H]LTB4 from HA-epitope tagged human BLT2 expressed in CHOK1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Kd = 14.74 nM (pChEMBL 7.829999923706055)
Descriptors: MW 387.48, ALogP 5.78, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CC4)nc3)c12
InChIKey: BMLWIABJRSYZDK-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.54, ALogP 3.76, HBA 8, HBD 1, PSA 98.48, QED 0.45
Compound (SMILES): COc1ccnc(-c2nc(O)c(O)c(C(=O)N[C@H](C)C3CCCCC3)n2)c1
InChIKey: NVHGMWWFUVHRFA-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.43, ALogP 2.66, HBA 7, HBD 3, PSA 117.46, QED 0.74
Compound (SMILES): CCN(CCCCC1OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1OC
InChIKey: VLARUWGCLWTJKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.51, ALogP 4.62, HBA 6, HBD 0, PSA 57.23, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CC[n+]1cc3c(OC)cccc3cc1-2.[Cl-]
InChIKey: OZPDXBXSBWNOGC-UHFFFAOYSA-M
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-tagged RXRalpha LBD (unknown origin) expressed in Escherichia coli strain BL21 (DE3) by fluorescence quenching analysis
Measurement: Kd = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 292.36, ALogP 3.37, HBA 2, HBD 0, PSA 22.34, QED 0.68
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1cccc(Cl)c1O
InChIKey: HMKZRNKCPCWCRL-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.68, ALogP 4.22, HBA 4, HBD 2, PSA 92.47, QED 0.63
Compound (SMILES): N#CCCCn1c(Cn2c(=O)n(-c3ncccn3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: QNQZAYFJHDWQOS-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 443.9, ALogP 3.94, HBA 8, HBD 0, PSA 94.32, QED 0.37
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CC(=O)NC(C)(C)C3)c2c1Cl
InChIKey: JYAWXYREGCOAIJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.91, ALogP 2.48, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): CCCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)C2C1C=NN2C
InChIKey: YMPGOMOXSWUINN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 414.55, ALogP 2.58, HBA 5, HBD 2, PSA 85.24, QED 0.52
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cncnc1
InChIKey: VKNUGNVRRXLDTB-PMERELPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 583.09, ALogP 6.57, HBA 7, HBD 1, PSA 108.57, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCc2ccccc2)cc1
InChIKey: GOHYUTQRLFALLQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 40320 nM (pChEMBL 4.389999866485596)
Descriptors: MW 417.46, ALogP 4.23, HBA 6, HBD 2, PSA 91.01, QED 0.58
Compound (SMILES): CC(C)c1onc(-c2ccccc2Cl)c1COc1ccc(COc2ccc(OCC(=O)O)cc2)cc1
InChIKey: HLNMYYHETAUQJE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 507.97, ALogP 6.74, HBA 6, HBD 1, PSA 91.02, QED 0.24
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2C[C@H](O)C[C@H]2[C@@H]1CCCB(O)O
InChIKey: UXMCTSULUMKAGT-ULHKAFAUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 271.12
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccncc2)ncc1Cl
InChIKey: MWRZAIKYCGJIAC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.8, ALogP 4.19, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCN(C(=O)OC(C)(C)C)C4)cc(C)nn23)cc1OC
InChIKey: FLXZGPVDPAWTPE-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.54, ALogP 4.04, HBA 8, HBD 0, PSA 81.43, QED 0.59
Compound (SMILES): COCCCn1cc(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)c(C(=O)O)c1
InChIKey: FCCNNAYGKXBWMH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.41, ALogP 1.94, HBA 9, HBD 3, PSA 152.6, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C3[C@]3(CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)OS(=O)(=O)N(CC1CC1)[C@@H]3C2
InChIKey: MMJHQMXAOTZWFN-PUUXENFASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) assessed as inhibition of orexin A-induced intracellular Ca2+ release by cell-based assay
Measurement: Ki = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.61, ALogP 3.12, HBA 7, HBD 0, PSA 98.52, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)C(c3c(-c4ccccc4)n(C)c4ccccc34)N3CCOCC3)cc1)CC2
InChIKey: DYHAIEYEVQJLIV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 644.82, ALogP 6.48, HBA 7, HBD 1, PSA 68.2, QED 0.19
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(C(=O)Nc3cccc4ccccc34)c2)CC1
InChIKey: BCFXZXWXRZHOGW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 16820 nM (pChEMBL 4.769999980926514)
Descriptors: MW 390.44, ALogP 3.75, HBA 5, HBD 1, PSA 78.72, QED 0.54
Compound (SMILES): COc1cc([C@H]2/C(=C\c3ccccc3)C(=O)N3C[C@H](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: VIDPPJILURFWHU-VZALMVKISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human SW620/AD300 cells assessed as potentiation of doxorubicin-induced antiproliferative activity by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay (Rvb = 4.9 microM)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.59, ALogP 4.28, HBA 5, HBD 0, PSA 68.31, QED 0.48
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(C5CCCCC5)cc4)nc3c2)cc1
InChIKey: LLZBBIKSVMQAOF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 492.62, ALogP 7.21, HBA 4, HBD 1, PSA 63.83, QED 0.26
Compound (SMILES): N[C@@H]1CC[C@@H](n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)C1
InChIKey: GSSYGYIGZAPQNL-CHWSQXEVSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.35, ALogP 4.1, HBA 3, HBD 2, PSA 59.63, QED 0.74
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(C(F)(F)F)c1)nn2[C@H]1C[C@H](F)C1
InChIKey: CIRIZADWADLTJG-MGCOHNPYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.31, ALogP 3.89, HBA 6, HBD 1, PSA 78.85, QED 0.71
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(CN(C)c3ccccc3)CC[C@H](NS(N)(=O)=O)[C@@H]2C1
InChIKey: HMKCOKHJISOEPL-NSVAZKTRSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 481.71, ALogP 5.51, HBA 3, HBD 2, PSA 75.43, QED 0.42
Compound (SMILES): NC1=N[C@@]2([C@H]3C[C@@H]3NC(=O)c3ccc(F)cn3)COC[C@H]2CS1
InChIKey: OWWIYTVWTQBRDL-FGAILIKWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 0.79, HBA 6, HBD 2, PSA 89.6, QED 0.85
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2c(F)cccc12
InChIKey: QYPHMVNUAXKSKU-CEMLEFRQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 580.77, ALogP 5.72, HBA 6, HBD 2, PSA 79.36, QED 0.32
Compound (SMILES): Oc1ccc(-c2nc3cc(Cl)cnc3[nH]2)cc1O
InChIKey: IUDRYGHAJBRBIL-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 261.67, ALogP 2.69, HBA 4, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: DGKNQNVQRNNGQR-SIXSPEHTSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1044.26
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cc(Cl)cc(Cl)c4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: WPZQNFSRLMGQET-IBGZPJMESA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 507.85, ALogP 4.82, HBA 6, HBD 2, PSA 83.3, QED 0.53
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNC2CCCC2)c1.Cl
InChIKey: YQTSVUUKORJTMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 292.38, ALogP 2.31, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): O=CN1CCC[C@H](NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2NC(=O)c2cc(-c3ccccc3Cl)on2)C1
InChIKey: UUMCZQUDMGKZQP-XZOYJPPVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.07, ALogP 2.15, HBA 7, HBD 2, PSA 141.92, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
InChIKey: YOOCGHPPGWOFFL-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 520.53, ALogP 4.05, HBA 7, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCc1cccc(n1)Nc1cc2ccn1
InChIKey: ZOBZVCDRKRZKKJ-OYHNWAKOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.46, ALogP 1.75, HBA 7, HBD 2, PSA 120.24, QED 0.72
Compound (SMILES): O=C1CC(S)C(=O)N1c1ccc(Cl)cc1
InChIKey: FMASTLVJWKRHLQ-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 241.7, ALogP 1.9, HBA 3, HBD 1, PSA 37.38, QED 0.6
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(C)(O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: MHNNJDKHTFOGGT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 597.11, ALogP 6.68, HBA 7, HBD 1, PSA 84.18, QED 0.23
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](C#N)CC3)c12
InChIKey: ZKANCMWBNLSWJW-MGCOHNPYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 256.31, ALogP 2.36, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): CC(C)c1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1
InChIKey: XNZRBBWUMSFJLM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 322.36, ALogP 3.99, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PBCMEMSCRABQIC-GVDBMIGSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 505.51, ALogP -1.46, HBA 11, HBD 4, PSA 204.29, QED 0.3
Compound (SMILES): CC(C)CCOc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c2ccccc12
InChIKey: NWAOQGHOAHEBFM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 528.49, ALogP 6.27, HBA 4, HBD 0, PSA 51.54, QED 0.34
Compound (SMILES): CN(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccc5cnccc45)=CC[C@@H]32)C1
InChIKey: VYXKZURETUKGHK-XHOZDSCGSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of biotinylated ligand binding to wild-type human partial length CDK8 (M1 to T360 residues) expressed in Escherichia coli BL21 measured after 1 hr by kinomescan assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 428.66, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnccn1)C(=O)[C@@]1(C)CO1
InChIKey: ILBQXEWJSBLRJV-BNTBTUCESA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 131.11 nM (pChEMBL 6.880000114440918)
Descriptors: MW 592.7, ALogP 1.2, HBA 8, HBD 3, PSA 162.99, QED 0.28
Compound (SMILES): Fc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: MLJMNXPHZZTCAX-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to IVLM methyl-labeled SOS1 catalytic domain (566 to 1046 residues) (unknown origin) by 1H-13C HMQC NMR analysis
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 218.26, ALogP 3.2, HBA 3, HBD 0, PSA 17.3, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=NC(N)=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: AVOYRABFZKZGNN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.52, ALogP 3.61, HBA 3, HBD 3, PSA 113.65, QED 0.72
Compound (SMILES): COP(=O)(c1ccc2nc(-c3ccc(F)cc3)oc2c1)C(C)C
InChIKey: RLZTZTFJPJEJPR-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.3, ALogP 4.59, HBA 4, HBD 0, PSA 52.33, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZBSYUHARQMDFNT-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1025.18
Compound (SMILES): CC[C@@](O)(c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1)C(F)(F)F
InChIKey: KJVRSANDCLPFGO-HSZRJFAPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.44, ALogP 4.54, HBA 5, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1O)c1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: AQQLMDDCHPRBJS-FOKLQQMPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 423.88, ALogP 4.79, HBA 6, HBD 3, PSA 94.81, QED 0.25
Compound (SMILES): Cl.Clc1cc(OC[C@@H]2C[C@H]3C[C@H]3N2)c(Cl)nc1Cl
InChIKey: INYCEUVTSXSQIJ-RVFBJDCBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 265.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 293.58, ALogP 3.17, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CCCCCCC/C=C/C(=C/[C@H]1[C@H](C(=O)O)[C@H](CCCCCCC)C=C(COC(C)=O)[C@@H]1/C=C/C(=O)O)COC(=O)O
InChIKey: DKDHCHKMCIGARA-KMYJDXOISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured after every 30 secs for 10 mins by photometric method
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 590.75, ALogP 7.58, HBA 6, HBD 3, PSA 147.43, QED 0.04
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)[C@@H](F)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QNZGPAKWFAZRHB-CONSDPRKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 615.1, ALogP 6.63, HBA 7, HBD 1, PSA 84.18, QED 0.23
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2cc(F)cc(F)c2F)no1)NO
InChIKey: PWWNAXRNBFJTNG-KDOFPFPSSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.5, ALogP 4.3, HBA 6, HBD 2, PSA 108.56, QED 0.34
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc(OCCCCc3ccccc3)cc2)n[nH]1
InChIKey: COVVQGLSUPKZJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 537.64, ALogP 7.31, HBA 5, HBD 1, PSA 69.14, QED 0.13
Compound (SMILES): COC(=O)C1=Cc2ccc(Cl)cc2OC(=O)C1
InChIKey: CDDIGSXJUAIFCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 252.65, ALogP 2.21, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: OFXBOFHFFUJUQO-SCVMZPAESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 555.2, ALogP -1.65, HBA 14, HBD 8, PSA 299.1, QED 0.17
Compound (SMILES): CC1CCN(c2nc(C(C)(C)C)ccc2CNC(=O)C(C)c2ccc3c(c2)OCO3)CC1
InChIKey: MXUBNVYVYHDJRH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 437.58, ALogP 4.76, HBA 5, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): CS(=O)(=O)N[C@@H]1CCCc2c1cncc2N1Cc2cc(Cl)ccc2C1=O
InChIKey: JAEZOGFUSGUUOU-MRXNPFEDSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 391.88, ALogP 2.82, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)C(=O)CCOC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)C(CCCCNC(=N)N)NC(=O)[C@H](CC2CCc3ccccc32)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GMOZPZHJBAZBOC-LEFQBXCQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 3541.11
Compound (SMILES): O=C1NC(=O)C(CCCCCCCC(F)CF)(Cc2ccccc2)C(=O)N1
InChIKey: MBHDDZHFZICCLX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 380.44, ALogP 3.62, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): NCC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: TXGUECVFNFKTBD-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using CREBtide as substrate incubated for 3 hrs in presence of ATP by Kinase Glo luminescent assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 379.53, ALogP 3.81, HBA 6, HBD 1, PSA 67.93, QED 0.75
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2C[N@@]3Cc4c(cc5c(c4OC)OCO5)[C@@]24C=C[C@H](OC)C[C@H]34)cc1
InChIKey: QACGNHJYHTTWOX-OHBSULSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.5, ALogP 3.07, HBA 8, HBD 0, PSA 75.69, QED 0.49
Compound (SMILES): Cc1nnc(NC(=O)/C(=N/N2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIKey: WIKVHIKBCYBPHW-CJLVFECKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.53, ALogP 2.22, HBA 8, HBD 1, PSA 104.62, QED 0.72
Compound (SMILES): CN(CCCc1ccccc1)C1CCc2cc(CO)sc2CC1
InChIKey: UAMICTNBFXMAML-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.51, ALogP 4.05, HBA 3, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCOC(=O)N1C(O)CC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1O
InChIKey: COBNLIJYZJNVGX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.89, ALogP 3.52, HBA 5, HBD 2, PSA 82.89, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: PBXCPFNNNZUANE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of CB2 receptor (unknown origin) expressed in Flpin-CHO cells incubated for 10 mins by Eu-cAMP tracer based cAMP accumulation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 4.98, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCc1cn(CCCc2ccc(OCC3CCNC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: SJRPTVUJQCLJBN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 448.64, ALogP 5.29, HBA 6, HBD 1, PSA 44.01, QED 0.38
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3cccc(F)c3)oc2c1
InChIKey: BRZSEQJGHCHDLC-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.27, ALogP 4.2, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): COc1ccccc1CC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIKey: IKCKBJMUSGLXLU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.47, ALogP 3.34, HBA 7, HBD 1, PSA 82.57, QED 0.63
Compound (SMILES): CCCc1ccc2c3c1CCN3CCNC2
InChIKey: SWJXBNJIPGXWKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 216.33, ALogP 2.1, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2cc(-c3ccc(F)cn3)nn2)c1
InChIKey: FHNOEJCFWIIASK-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.46, ALogP 2.26, HBA 9, HBD 0, PSA 103.85, QED 0.46
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc(NC(C)=O)ccc1CC3N(C)CC2
InChIKey: ZKWZUVGPRUXMER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 50.8, QED 0.92