lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1C[C@@H](NC(=O)Nc2cc3c(nc2-c2ccccc2)CCCC3)[C@H](c2ccccc2)C1
InChIKey: NYMYMHIMCGCMDA-RPLLCQBOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA expressed in human AD293 cells assessed as reduction in TrkA phosphorylation at Tyr490 residues preincubated for 20 mins followed by NGF-stimulation measure after 5 mins by ELISA
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 470.62, ALogP 4.86, HBA 4, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)(C)C)CCC5)n3)cc2F)cn1
InChIKey: DTKGTVIAMGIRAR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.56, ALogP 5.63, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): CO[C@@H]1CCC[C@H]1Nc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: ZOFBUJODBDPIBL-NFBKMPQASA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 533.59, ALogP 2.48, HBA 9, HBD 2, PSA 149.78, QED 0.51
Compound (SMILES): CC1(Cn2nc(-c3ccc4cc(OC5CC5)ccc4c3)c3c(N)ncnc32)COC1
InChIKey: JNDZGDMKSGVQGD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 401.47, ALogP 3.81, HBA 7, HBD 1, PSA 88.08, QED 0.55
Compound (SMILES): COc1cccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)c1
InChIKey: XZAMSVPSLLXZMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 2.03, HBA 6, HBD 0, PSA 85.27, QED 0.82
Compound (SMILES): O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: OJYJCJWYZIYDKQ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.43, ALogP 6.01, HBA 2, HBD 3, PSA 69.81, QED 0.37
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccnc(C(F)(F)F)c5)cc4)c12)CCC3
InChIKey: CLCHHHNDHQIMGL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.44, ALogP 4.09, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): Clc1nc(N2CCC(N3CCOCC3)CC2)c2ccn(CCN3CCOCC3)c2n1
InChIKey: SORZVYPOZHBBAC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK-293 cells incubated for 90 mins by radioligand displacement assay based Cheng-Prusoff equation analysis
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 434.97, ALogP 1.72, HBA 8, HBD 0, PSA 58.89, QED 0.66
Compound (SMILES): COc1ccc(C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)NC2(C#N)CC2)cc1
InChIKey: YAQFGUSAMGFXMD-OALUTQOASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.43, ALogP 3.67, HBA 4, HBD 2, PSA 74.15, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3c2)cc1OC
InChIKey: CJTVDIBZBUWIFC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.4, ALogP 4.04, HBA 4, HBD 1, PSA 60.03, QED 0.56
Compound (SMILES): COc1c(N2CCN(Cc3ccccc3C)C(=O)C2)cn[nH]c1=O
InChIKey: PXYRNLDTLNMHFK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.37, ALogP 0.94, HBA 5, HBD 1, PSA 78.53, QED 0.9
Compound (SMILES): O=C(O)[C@H]1C[C@@H](Nc2nc(-c3ccncc3)nc3cnccc23)C1
InChIKey: VRFJYJCNSQZKIM-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 321.34, ALogP 2.36, HBA 6, HBD 2, PSA 100.89, QED 0.76
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCCN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: KCGPTAZDEINSOJ-XRIOVQLTSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 315.4, ALogP 2.5, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC12CC(F)(F)C2
InChIKey: YPZQDTUAKKQVGK-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 0.615 nM (pChEMBL 9.210000038146973)
Descriptors: MW 429.4, ALogP 3.32, HBA 6, HBD 2, PSA 113.39, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RXPXWWCJPKNLJV-FLAUDIHOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3675.25
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YLADWDQDWRZBRE-CURYUGHLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 277.42, ALogP 2.07, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): COc1ccc(N2CCN(CCCCCCN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1
InChIKey: HMNQGWRAUUDLTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from full length human cloned D2L receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 457.6, ALogP 3.22, HBA 6, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)cc1NS(C)(=O)=O
InChIKey: GCNQAYUBPBOCDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 458.54, ALogP 1.82, HBA 9, HBD 2, PSA 118.57, QED 0.52
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccccc1
InChIKey: KTHKNTXDSYSCOS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 317.33, ALogP 2.43, HBA 5, HBD 3, PSA 104.5, QED 0.35
Compound (SMILES): COc1cc(N(CC(C)(C)F)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: ZKIZDTFGAWZLHH-HOTGVXAUSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 454.42, ALogP 4.9, HBA 5, HBD 1, PSA 79.73, QED 0.45
Compound (SMILES): NCCCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: HXPKGSVUBKACMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.36, ALogP 2.24, HBA 6, HBD 2, PSA 89.61, QED 0.68
Compound (SMILES): N#CCC(=O)N1CCCC(Cn2nc(Br)c3c(N)ncnc32)C1
InChIKey: ARDSHSJTKHPARU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 335.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.23, ALogP 1.32, HBA 7, HBD 1, PSA 113.72, QED 0.86
Compound (SMILES): Cc1ccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C4)c(Br)c1
InChIKey: SALPNSNYXIDQIT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 560.46, ALogP 5.16, HBA 8, HBD 1, PSA 118.33, QED 0.26
Compound (SMILES): O=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O
InChIKey: IBIKHMZPHNKTHM-RDTXWAMCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.89, ALogP 3.67, HBA 6, HBD 2, PSA 95.66, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OCCCN3CCOCC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: RXLHCIWVMZDCTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 622.65, ALogP 5.31, HBA 7, HBD 3, PSA 121.47, QED 0.21
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1ccc2ccccc2c1
InChIKey: FNJVNAQJTYFYJA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2c(F)cc(Cl)cc2F)CC1
InChIKey: IIEFPFGCKYFLDE-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 501.93, ALogP 3.2, HBA 8, HBD 1, PSA 99.31, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccc(F)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl
InChIKey: ZYWYWCVSJFLNRI-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 426.52, ALogP 2.64, HBA 7, HBD 1, PSA 107.19, QED 0.67
Compound (SMILES): CCNC1CN(c2cc(C(C)C)nc(N)n2)C1
InChIKey: SUHLEUOFCFIBIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 235.34, ALogP 0.98, HBA 5, HBD 2, PSA 67.07, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(Cc2ccccc2)s1)C(=O)O
InChIKey: PZNQTKBSKPFQBQ-AWEZNQCLSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 1.79, HBA 4, HBD 5, PSA 128.3, QED 0.26
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc(OCC(=O)Nc4ccc(N(C)C)cc4)cc3)n2Cc2ccccc2)cc1
InChIKey: USSVVSSIHMZJQK-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 579.73, ALogP 6.38, HBA 8, HBD 1, PSA 81.51, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCN1C(=O)CCc3ccccc31)CC2
InChIKey: HXKLEFGLUSKFGX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.52, ALogP 3.82, HBA 4, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(N)c3nc(-c4ccco4)sc3n2)o1
InChIKey: DSWHEWMWFGQIQI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 13.76 nM (pChEMBL 7.860000133514404)
Descriptors: MW 298.33, ALogP 3.5, HBA 7, HBD 1, PSA 90.97, QED 0.61
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN(C)C
InChIKey: QDPNIMHMAHNSMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 593.6, ALogP 6.32, HBA 7, HBD 1, PSA 89.99, QED 0.16
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIKey: BUPMTJAOXVYJAY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.48, ALogP 5.01, HBA 4, HBD 3, PSA 88.27, QED 0.4
Compound (SMILES): Cc1cc(NN)n2nc(SCC(=O)c3ccccc3)nc2n1
InChIKey: HYWLQWRVGIDAKR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 17620 nM (pChEMBL 4.75)
Descriptors: MW 314.37, ALogP 1.69, HBA 8, HBD 2, PSA 98.2, QED 0.32
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)C2CCCCC2)no1
InChIKey: NHVWEMWEUMHPEM-URSPSFDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 727.9, ALogP 4.4, HBA 8, HBD 4, PSA 172.03, QED 0.14
Compound (SMILES): CCNc1ccc([C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: RQXSBINUFZALFA-BUVWRSTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 105.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 500.68, ALogP 5.52, HBA 5, HBD 1, PSA 42.96, QED 0.54
Compound (SMILES): CN(c1nc(-c2cccnc2)nc2ccccc12)C1CCCCCC1
InChIKey: ZJCRBOCVUBNQMZ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 4.85, HBA 4, HBD 0, PSA 41.91, QED 0.64
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCn2nc(-c3ccccn3)cc2C1
InChIKey: LFXLESGSIWRKBL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.24, ALogP 3.91, HBA 4, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCCC3)c(Cc3ccccc3)c1COC2
InChIKey: WGYJPKNLLLBAEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.52, ALogP 4.8, HBA 5, HBD 0, PSA 39.94, QED 0.59
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCCCC2
InChIKey: AAUGZWVWEOOPMJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 119.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.56, ALogP 5.1, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(Cl)c1
InChIKey: TUADROHZTJLERW-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: FLIPR Assay for hTRPV4 Expressed in BHK Cells: TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium were monitored using a calcium specific fluorescent dye Fluo-4 (MDS Analytical Technologies). BHK/AC9 cells transduced with BacMam virus expressing the human TRPV4 gene at a MOI of 78 were plated in a 384 well poly-D lysine coated plate (15,000 cells/well in 50 μL culture medium containing DMEM/F12 with 15 mM HEPES, 10% FBS, 1% Penicillin-Streptomycin and 1% L-glutamine). Cells were incubated for 24 hours at 37° C. and 5% CO2. Culture medium was then aspirated using a Tecan plate-washer and replaced with 20 μL/well of dye loading buffer: HBSS, 500 μM Brilliant Black (MDS Analytical Technologies), and 2 μM Fluo-4 AM. Dye loaded plates were then incubated in the dark at room temperature for 11.5 hours. 10 μL of test compounds diluted in HBSS (with 1.5 mM Calcium Chloride, 1.5 mM Magnesium Chloride and 10 mM HEPES, pH 7.4)+0.01% Chaps was added to each individual well of the plate, incubated for 10 min at room temperature in the dark and then 10 μL of agonist (N((S)-1-(((R)-1-((2-cyanophenyl)sulfonyl)-3-oxoazepan-4-yl)amino)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide, (Thorneloe et al, Sci. Transl. Med. (2012), 4, 159ra148) (hereinafter: Agonist Compound) was added to have a final concentration equals to the agonist EC80. Calcium signals were measured using FLIPRTETRA (MDS Analytical Technologies) or FLIPR384 (MDS Analytical Technologies) and the inhibition of Agonist Compound-induced calcium signal by the test compound was determined.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.37, ALogP 1.44, HBA 7, HBD 2, PSA 135.77, QED 0.65
Compound (SMILES): O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccccc2F)cc1
InChIKey: AVRKMNRKOMBWEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1N1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1
InChIKey: UNZLOHMKHJXERK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.54, ALogP 2.75, HBA 8, HBD 2, PSA 116.34, QED 0.41
Compound (SMILES): O=C(O)C1=CC(C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: YETAHXYTPZCNBG-UHFFFAOYSA-N
Target: Protein argonaute-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV8
Assay: Inhibition of AGO2 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.36, ALogP 2.39, HBA 6, HBD 5, PSA 169.43, QED 0.44
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OC(F)(F)F)cc2)C1
InChIKey: GKIIOLVMXQWUTJ-UONOGXRCSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.42, ALogP 3.06, HBA 6, HBD 2, PSA 75.18, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: CGCHUERLXMTAEN-WGPKIHSISA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 4727.19
Compound (SMILES): COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIKey: UUYKVUDGRPBNTO-LJQANCHMSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 448.48, ALogP 2.73, HBA 6, HBD 2, PSA 109.07, QED 0.58
Compound (SMILES): CCCc1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC2=O)cc1
InChIKey: RTCBXHMAMFKIFX-WMLDXEAASA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 384.45, ALogP 1.66, HBA 6, HBD 2, PSA 113.01, QED 0.55
Compound (SMILES): CCOc1cc(CNc2ccccc2)ccc1Oc1ccnc2cc(Cl)ccc12
InChIKey: SXOPMRNDJUEKGJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 44520 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.9, ALogP 6.69, HBA 4, HBD 1, PSA 43.38, QED 0.37
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: VUFRXHJJMSSJCH-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 16.28 nM (pChEMBL 7.789999961853027)
Descriptors: MW 561.64, ALogP 0.69, HBA 8, HBD 4, PSA 167.59, QED 0.24
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1
InChIKey: PXYOHFPAPLUMJZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 351.77, ALogP 3.08, HBA 5, HBD 3, PSA 104.5, QED 0.34
Compound (SMILES): Oc1cccc(OCCC2CCCCC2)c1-c1cnc[nH]1
InChIKey: XOMMGYPJJYEBPO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.37, ALogP 4.13, HBA 3, HBD 2, PSA 58.14, QED 0.87
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2Cl)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: KPYMGJDBFZANBT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.85, ALogP 2.96, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): Cn1cc(CSC[C@H]2CN(Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1
InChIKey: FGHURERXBFEJDR-YPMHNXCESA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 374.47, ALogP 0.39, HBA 9, HBD 3, PSA 121.77, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cc(Br)cc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(-c5ccc(F)cc5)cc4Cl)cc3)o2)c1
InChIKey: GWNWIEYNTYTQJX-PMERELPUSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 721.01, ALogP 7.4, HBA 8, HBD 1, PSA 119.98, QED 0.17
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: KACXHPIOLAFDNG-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 474.49, ALogP 4.35, HBA 6, HBD 2, PSA 106.34, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(C#N)c2)CC1
InChIKey: QWWMNIZBTUYTCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.35, ALogP 3.09, HBA 3, HBD 0, PSA 53.33, QED 0.75
Compound (SMILES): O=C(CCc1ccc(-c2ccsc2)cc1)N1CCCC1
InChIKey: CHSSHLYQIWBZEF-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.41, ALogP 3.97, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN1CCC(CNC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: HOOQIXYPPUPSGW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 491.6, ALogP 4.61, HBA 7, HBD 2, PSA 87.97, QED 0.36
Compound (SMILES): CCC(Nc1nc(F)nc2[nH]cnc12)C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1
InChIKey: WDZDHYXLMOSDNT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 469.48, ALogP 3.76, HBA 7, HBD 2, PSA 116.23, QED 0.43
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2ccncc2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIKey: OXWSVLVYDGHASM-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 510.62, ALogP 3.15, HBA 6, HBD 3, PSA 126.49, QED 0.41
Compound (SMILES): CC(C)NC[C@@H](O)COc1ccc(O)c(O)c1
InChIKey: BTOQOGYPRARWDT-SECBINFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 241.29, ALogP 0.84, HBA 5, HBD 4, PSA 81.95, QED 0.55
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3c(C)cc(C4CCN(CC(=O)O)CC4)cc23)c1
InChIKey: UGXSLHAMVSGSCM-GOSISDBHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.57, ALogP 4.99, HBA 5, HBD 2, PSA 78.35, QED 0.57
Compound (SMILES): CN1CCc2c1nc(N1CCC3(CC1)C(=O)N(CCO)c1cc(F)cc(F)c13)[nH]c2=O
InChIKey: RSDNLMODCLIZFE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.44, ALogP 0.92, HBA 6, HBD 2, PSA 92.77, QED 0.75
Compound (SMILES): CCc1nc2cnc3ccc(Cl)cc3c2n1[C@H]1CCO[C@@H](CC#N)C1
InChIKey: JJHOHPOGCOEIHB-KBPBESRZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild-type GST-tagged LRRK2 (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.84, ALogP 4.43, HBA 5, HBD 0, PSA 63.73, QED 0.7
Compound (SMILES): Cn1cc(C2C3CC4CC2CN(C4)C3)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: WDRXHDZPFLDCKI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.54, ALogP 2.46, HBA 5, HBD 1, PSA 71.41, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccccc3s2)cc1F)NCc1c[nH]c2cc(F)ccc12
InChIKey: URDNGEHEARGIJN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 449.48, ALogP 5.71, HBA 4, HBD 2, PSA 67.01, QED 0.35
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: FOMFMMFTWPMTTR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.96, ALogP 3.77, HBA 7, HBD 2, PSA 110.4, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UIQYVSPMKSUYKV-GUBFIRPOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2960.55
Compound (SMILES): C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
InChIKey: JLKSBHRAVFWETB-NRFANRHFSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.45, ALogP 1.5, HBA 8, HBD 2, PSA 101.22, QED 0.67
Compound (SMILES): O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1cc2cc(O)ccc2[nH]1
InChIKey: YXAVJBULLVWIHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction in L-Kyn level measured after 48 hrs by HPLC analysis
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 396.45, ALogP 4.2, HBA 4, HBD 3, PSA 82.94, QED 0.42
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: XISVSTPEXYIKJL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 380.41, ALogP 1.58, HBA 10, HBD 1, PSA 104.16, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: XSCZCHDHWHZMEG-IVXADFGFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as reduction in dopachrome production after 20 mins by spectrophotometry
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 874.01, ALogP -6.46, HBA 15, HBD 17, PSA 389.61, QED 0.02
Compound (SMILES): CN(C)C(=O)COc1ccc2c(=O)cc(CN)oc2c1.Cl
InChIKey: CQLGDEYVUOEPEG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 276.29, ALogP 0.72, HBA 5, HBD 1, PSA 85.77, QED 0.89
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C[S+]([O-])Cc2c(C)noc2C)CC1
InChIKey: TZCJHPQHEHWFTO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 375.49, ALogP 2.2, HBA 5, HBD 0, PSA 72.64, QED 0.75
Compound (SMILES): CCn1nc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)cc1C(C)C
InChIKey: YXAAIIAVENZISF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 539.46, ALogP 5.03, HBA 9, HBD 2, PSA 116.54, QED 0.31
Compound (SMILES): CC(C)c1cnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: RGVCSUAWVYAQNH-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 304.42, ALogP 4.06, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: CWAVERZUCYTNMH-ASOPWFFWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1459.68
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)[C@H]3CCCN3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: JRSRPSSJVUWOGW-MBZRBCCNSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 = 26080 nM (pChEMBL 4.579999923706055)
Descriptors: MW 442.56, ALogP 2.58, HBA 6, HBD 2, PSA 93.73, QED 0.37
Compound (SMILES): CC(C)(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: WDQRKSBWEPVWFT-LJQANCHMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.47, ALogP 3.75, HBA 3, HBD 3, PSA 103.7, QED 0.57
Compound (SMILES): O=C(OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@H]2OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIKey: QBGZXHKCWFGDKK-FRXVCFMCSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1559.14
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: BFPAMEWGJBGPHS-LHEWISCISA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 591.75, ALogP 7.51, HBA 5, HBD 0, PSA 47.36, QED 0.11
Compound (SMILES): CCCCCCCC1=CC(O)C=C(OC)C1
InChIKey: QLFVXFRIBYLSOM-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.34, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIKey: ZFBHXVOCZBPADE-SSEXGKCCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescein labelled Puma-BH3 peptide from C-terminal MBP-fused human Mcl-1 (173 to 321 residues) expressed in Escherichia coli BL21(DE3)pLysS by fluorescence polarization assay
Measurement: Ki < 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 829.27, ALogP 7.76, HBA 12, HBD 1, PSA 128.21, QED 0.1
Compound (SMILES): NC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc(Cl)c2c1=O
InChIKey: WSTLBEWBBCSETN-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9Z2
Assay: Inhibition of Cy5-preE-let-7g binding to recombinant human N-terminal His6-tagged Lin28a expressed in Escherichia coli Rosetta2 (DE3) pLysS measured after 30 to 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 417.08, ALogP 4.98, HBA 3, HBD 3, PSA 87.98, QED 0.56
Compound (SMILES): O=C(CCc1cccc(C(F)(F)F)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIKey: UEHMGSTWWBKBBG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 543.54, ALogP 7.17, HBA 5, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): COc1nn2cc(-c3cc4c(OC)cccc4o3)nc2s1
InChIKey: HDUZNTFLTHRWAF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 301.33, ALogP 3.22, HBA 7, HBD 0, PSA 61.79, QED 0.58