lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(Cl)c3)NC(=O)c3ccccn3)C2)cc1
InChIKey: YFCHYAWUMFGDQU-ZRJFKUPHSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.889 nM (pChEMBL 9.050000190734863)
Descriptors: MW 796.19, ALogP 4.29, HBA 8, HBD 3, PSA 156.03, QED 0.14
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCc4cccnc4)nc3)c(O)c(F)c2Br)Sc2ncccc21
InChIKey: MDJWYZBBERVUPN-UWVJOHFNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 566.41, ALogP 5.39, HBA 9, HBD 2, PSA 110.12, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCN(C#N)CC1C(=O)Nc1ncc(-c2ccccc2)s1
InChIKey: NSCGKWUGFVGHKI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 391.48, ALogP 1.18, HBA 7, HBD 1, PSA 106.4, QED 0.78
Compound (SMILES): Cc1c(-c2cncc(C(F)(F)F)c2)ccc2c1CCNC2=O
InChIKey: YMUWRMUGELKLJJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 306.29, ALogP 3.36, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)NC(=O)Nc1ccccc1
InChIKey: FXWDBJPXNMSNCG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.45, ALogP 3.47, HBA 6, HBD 2, PSA 93.09, QED 0.54
Compound (SMILES): Cc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1.Cl
InChIKey: OZSRCOCMYFXYJX-ZOWNYOTGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 288.35, ALogP 2.69, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): CC(=O)/C=C/c1cnc2ccc(-c3ccc(N)cc3)cc2c1Nc1cccc(C(F)(F)F)c1
InChIKey: XLHIRLDDKVWCNU-AATRIKPKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 peptide as substrate incubated for 1 hr by LanthaScreen assay
Measurement: IC50 = 7766 nM (pChEMBL 5.110000133514404)
Descriptors: MW 447.46, ALogP 6.85, HBA 4, HBD 2, PSA 68.01, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccccc1OC
InChIKey: FFLWGPSRJZJVPG-PNVJSVLSSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 35040 nM (pChEMBL 4.460000038146973)
Descriptors: MW 767.75, ALogP 1.82, HBA 19, HBD 0, PSA 224.79, QED 0.19
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)Nc1ccccc1
InChIKey: QTXTZIYOAAVQHV-KAYWLYCHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 672.67, ALogP 4.55, HBA 8, HBD 5, PSA 196.74, QED 0.04
Compound (SMILES): Cn1cc(C2C3CC4CC(C3)CC2C4)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: UARIXUNDPOKGDV-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.56, ALogP 3.94, HBA 4, HBD 1, PSA 68.17, QED 0.83
Compound (SMILES): NC(=O)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIKey: IVKMHAXTGHCVDQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 435.51, ALogP 1.78, HBA 7, HBD 4, PSA 138.68, QED 0.3
Compound (SMILES): C=CCN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIKey: AYMHERUFUSYTFO-IGKIAQTJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 408.5, ALogP 4.71, HBA 3, HBD 0, PSA 41.9, QED 0.57
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(OC(F)(F)F)c5)cc4)c12)CCC3
InChIKey: JFICCQQMUAVUID-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 467.45, ALogP 4.57, HBA 6, HBD 2, PSA 95.06, QED 0.45
Compound (SMILES): Cl.NCc1cc(=O)c2cc(-c3cn(-c4ccccc4)nn3)ccc2o1
InChIKey: NVFMCMCDMFYQLS-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 6.5229997634887695)
Descriptors: MW 318.34, ALogP 2.5, HBA 6, HBD 1, PSA 86.94, QED 0.63
Compound (SMILES): C#Cc1ccc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc1Oc1cccc(NC(=O)C=C)c1
InChIKey: XUSBCYKPDREHOP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 391.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 483.57, ALogP 4.48, HBA 7, HBD 2, PSA 78.96, QED 0.36
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: BJXUTRJLJCYKQP-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 2459 nM (pChEMBL 5.610000133514404)
Descriptors: MW 512.59, ALogP 5.59, HBA 7, HBD 3, PSA 117.35, QED 0.24
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(CCC(F)(F)F)CCC(F)(F)F)cc(N3CCCCC3)c2)c1
InChIKey: DVZXNZIZLMLECD-SZAHLOSFSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 750.83, ALogP 7.26, HBA 6, HBD 3, PSA 94.14, QED 0.13
Compound (SMILES): O=C(CCc1ccc(-c2cccc(Cl)c2)cc1)N1CCCC1
InChIKey: WAQMSIBKXFIYNS-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 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 313.83, ALogP 4.56, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2c(F)cccc2Cl)ccc1Oc1cccc(Cl)c1
InChIKey: OVAMQESCERMHIF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.32, ALogP 4.75, HBA 4, HBD 2, PSA 98.49, QED 0.54
Compound (SMILES): O=S(=O)(Nc1nnc(C(F)(F)F)cc1O)c1cc(F)cc(Cl)c1
InChIKey: SOTHPZUGJRTUIP-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.7, ALogP 2.79, HBA 5, HBD 2, PSA 92.18, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(C)ccn2)cc1
InChIKey: CGECKOKRIYSZQM-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.63, ALogP 1.2, HBA 6, HBD 4, PSA 146.36, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1C[C@H](OC)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: JNLHGOPYFNDPSI-VTEPQGCUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 482.71, ALogP 5.17, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): COc1cc(OCc2ccc(OCc3ccccc3)cc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HTIMKOFDQIDTNJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 513.58, ALogP 6.38, HBA 9, HBD 0, PSA 80.25, QED 0.22
Compound (SMILES): CC(=O)N1CCc2c(c(=O)[nH]c3onc(C)c23)C1
InChIKey: IQBSJNARYSNZHY-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 247.25, ALogP 0.73, HBA 4, HBD 1, PSA 79.2, QED 0.74
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)N1CCCC1
InChIKey: HTLXYBUCLBSMJZ-XGAFWQRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 355.53, ALogP 3.8, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZDNGJXBUEQNFBQ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: YEQXOBGWIMEEIY-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 = 437.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
InChIKey: SXIBGFQFSYRUSU-IRXDYDNUSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis CYP121 expressed in Escherichia coli HMS174 (DE3) by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 340.38, ALogP 1.17, HBA 4, HBD 3, PSA 87.66, QED 0.76
Compound (SMILES): Cl.NCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: PZOFIJKYWLRCHE-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.49, ALogP 1.74, HBA 6, HBD 4, PSA 112.9, QED 0.42
Compound (SMILES): COC[C@@H]1NC(=O)c2cccnc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: JCMAEBKDNSXPMV-QNBZCSHPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 596.68, ALogP 1.37, HBA 9, HBD 3, PSA 157.48, QED 0.38
Compound (SMILES): NCc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: UKQUTKATMQCYJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 1.41, HBA 3, HBD 2, PSA 49.49, QED 0.89
Compound (SMILES): CC(C)=CCN1CCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C[C@@H]1CCO
InChIKey: WYUSGFQSHRDJFZ-NRFANRHFSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) using PDH E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: EC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 398.55, ALogP 2.32, HBA 6, HBD 1, PSA 53.64, QED 0.73
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: HBPHIUXKEUWKLO-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 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 1458.2 nM (pChEMBL 5.840000152587891)
Descriptors: MW 404.4, ALogP 1.87, HBA 7, HBD 1, PSA 145.2, QED 0.59
Compound (SMILES): FC(F)(F)Cc1cc2c(N[C@H]3CC[C@H](N[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: GHFWKCSPLHGKTP-CIWUYKSXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 446.54, ALogP 5.66, HBA 5, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)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](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: HBKJGDBLQOAMCB-ZZUISSKASA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2703.14
Compound (SMILES): O=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)c1ccc(F)cc1
InChIKey: IZYQCOHYIQKZGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.39, ALogP 5.01, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): CC(C)(CN)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: CKGSKEKFMDASMJ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.36, ALogP 2.24, HBA 6, HBD 2, PSA 89.61, QED 0.77
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CCC4(CC3)CNC(=O)O4)c2)nc(C(F)(F)F)c1
InChIKey: HMEQKZJXEMBDEX-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 incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 450.42, ALogP 3.07, HBA 6, HBD 2, PSA 106.78, QED 0.74
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(-c2cccnc2)cc1)c1cccc2ccccc12
InChIKey: IUIVPQPYDBXFKD-GQCTYLIASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.57, ALogP 4.48, HBA 4, HBD 2, PSA 71.09, QED 0.37
Compound (SMILES): Cc1cc(C(=O)NC2CCc3ccccc3C2)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: AEJYWNHYAVXUIF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 529.01, ALogP 5.82, HBA 4, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)Cc2ccccc2)nn1)C(=O)NO
InChIKey: QPUVYSZXWUYFKB-NRFANRHFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 494.55, ALogP 2.27, HBA 8, HBD 4, PSA 147.47, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)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](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: DWXOXOIQYPSFRR-RNLUVVLZSA-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 = 1849 nM (pChEMBL 5.730000019073486)
Descriptors: MW 1571.76
Compound (SMILES): CN(C)C1CCN(c2cc(NC(=O)N3CCCc4cc(CN5CCOCC5=O)c(C=O)nc43)ncc2C#N)C1
InChIKey: VUGKIGUAKGUINI-UHFFFAOYSA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 532.61, ALogP 1.64, HBA 9, HBD 1, PSA 135, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCCO)n1
InChIKey: ZEQRQXRPMGQNBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 360.46, ALogP 3.23, HBA 7, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): Cc1nn(CCOCCOCCNC(=O)CS(=O)(=O)O)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: FFJGNEKKLALODM-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor after 60 mins by scintillation counting method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 573.72, ALogP 2.47, HBA 9, HBD 2, PSA 135.88, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: RJMIQDLEWQXCTO-DSMWKOSCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR receptor expressed in HEK293 cells assessed as intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1514.06
Compound (SMILES): O=C(NCc1ncccc1Cl)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
InChIKey: HPSYEFUOISGMSS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 409.88, ALogP 2.53, HBA 6, HBD 3, PSA 100.52, QED 0.39
Compound (SMILES): COc1cccc(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)n1
InChIKey: COBZMZONPDKQDQ-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.34, ALogP 2.19, HBA 7, HBD 1, PSA 95.07, QED 0.77
Compound (SMILES): O=C(c1cc2cccnc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: LXZRZJUUHTZVBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 351.41, ALogP 1.79, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCCCC3)cc2)CC1)c1cc(C2CC2)on1
InChIKey: RFACOAONXJHTPT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.61, ALogP 3.12, HBA 6, HBD 1, PSA 95.75, QED 0.67
Compound (SMILES): N#Cc1cncc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)c1
InChIKey: QHICKAJQFRDYKZ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 406.37, ALogP 2.15, HBA 6, HBD 3, PSA 117.93, QED 0.7
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1c[n+]([O-])ccn1
InChIKey: PUPBPJKMUWWTEQ-YCRREMRBSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 300.23, ALogP 1.1, HBA 7, HBD 2, PSA 147.22, QED 0.22
Compound (SMILES): CCCCCCCCNn1nnc2ccccc21
InChIKey: DVHHRZCSNYWWFV-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 246.36, ALogP 3.34, HBA 4, HBD 1, PSA 42.74, QED 0.73
Compound (SMILES): Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccc(NC(=O)/C=C/CN4CCOCC4)cc3)c(C)c2c1
InChIKey: UPGIHICOGVAEBN-ONEGZZNKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 539.6, ALogP 3.55, HBA 9, HBD 3, PSA 144.3, QED 0.28
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)c(OC)c1
InChIKey: YWEBCQWTOPUQHE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 363.38, ALogP 2.15, HBA 8, HBD 1, PSA 96.67, QED 0.6
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3cccc(Cl)c3)C2)C1
InChIKey: RUPJYXSXSNJTQC-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 304.78, ALogP 2, HBA 3, HBD 1, PSA 59.37, QED 0.85
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC1(CC2)CCN(Cc2cc(Cl)ccc2Cl)C1=O
InChIKey: YAWUMXULILNOLW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-H2 as substrate measured by electrophoretic mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.31, ALogP 4.02, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CSc1ccc(-c2cnc(N)c(C(=O)Nc3c(C)cccc3Cl)c2)cc1
InChIKey: WCJSLUCWVDVRSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.9, ALogP 5.27, HBA 4, HBD 2, PSA 68.01, QED 0.6
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccn(C(F)F)n5)cc4)c12)CCC3
InChIKey: XWQGZXNRQGJGNS-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 423.43, ALogP 3.26, HBA 7, HBD 2, PSA 103.65, QED 0.51
Compound (SMILES): CCCCC1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N[C@@H](CO)C(=O)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZCEZNSGCRIWBAP-QSRJNYPISA-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 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 2893.49
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)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](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: TUNPNDRCWQBADQ-RRGQAHDOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2661.05
Compound (SMILES): CCCCc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NOSFXJFDKDGZMI-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.73, ALogP 6.16, HBA 5, HBD 3, PSA 84.22, QED 0.24
Compound (SMILES): Cc1c(N2CCN(Cc3ccccc3C#N)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: YHCWCQBZLUXPNO-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 620.65, ALogP 4.42, HBA 8, HBD 1, PSA 100.29, QED 0.29
Compound (SMILES): CN1CCCC1c1cncc(-c2cn(CCOCCOCCOCCn3cc(-c4cncc(C5CCCN5C)c4)nn3)nn2)c1
InChIKey: PFMSZIDRDITHQX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced inward current at -60 mV holding potential preincubated for 1 min followed by ACh addition by two-microelectrode voltage clamp assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 616.77, ALogP 3.28, HBA 13, HBD 0, PSA 121.37, QED 0.17
Compound (SMILES): CC1=C(C2CCC(F)(F)CC2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: ZASMXCWOVIZDMC-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 487.56, ALogP 6.41, HBA 4, HBD 1, PSA 41.93, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CC2CCC(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)N2C3=O)cn1
InChIKey: KXFFPRXBYLDDEO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.44, ALogP 4.61, HBA 5, HBD 0, PSA 60.13, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCCSC(=S)N4CCN(C(C)C)CC4)cc3)ncc2F)c1
InChIKey: ZABKWTMYYKKQLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 130.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 623.82, ALogP 6.43, HBA 9, HBD 3, PSA 94.65, QED 0.11
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)NCCc2ccccc2F)nc1
InChIKey: JZEJSNMITKBPGZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 350.39, ALogP 3.87, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): C=CCSC[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)OC
InChIKey: XNRWIVGNGZTYCF-VIFPVBQESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 52120 nM (pChEMBL 4.28000020980835)
Descriptors: MW 327.36, ALogP 0.99, HBA 7, HBD 4, PSA 116.09, QED 0.26
Compound (SMILES): O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccccc2Cl)cc1
InChIKey: MCISKISQGWXSJM-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 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 363.83, ALogP 2.83, HBA 4, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): CC(C)(CN)CNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: LISLXKHKNUTYFU-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 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 308.39, ALogP 2.48, HBA 6, HBD 2, PSA 89.61, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)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](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: HGGMMTFQAOUZRJ-AUUGCDBDSA-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1815.07
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccccc3)nc2n1
InChIKey: AHAYGSXAFMJQEF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 12390 nM (pChEMBL 4.909999847412109)
Descriptors: MW 445.6, ALogP 4.22, HBA 8, HBD 1, PSA 61.59, QED 0.45
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3CCC3)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: VCWNNVVPOOSACP-CKJXQJPGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 599.35, ALogP 5.6, HBA 6, HBD 3, PSA 101.19, QED 0.33
Compound (SMILES): Cc1c(C(O)CN2CCc3nc(-n4ncc5c(C#N)cccc54)ncc3C2)ccc2c1COC2=O
InChIKey: VMPKTXAZPLMKEZ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in CHO cells by Tl+ flux assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 466.5, ALogP 2.76, HBA 9, HBD 1, PSA 117.16, QED 0.46
Compound (SMILES): COc1cc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cnccc2OC)cn1
InChIKey: DGXRNGAYEFMKHW-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.48, ALogP 4.07, HBA 7, HBD 1, PSA 85.81, QED 0.56
Compound (SMILES): N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCCCN5CCC(c6ccc(-c7cc(C(=O)O)cc8cc(-c9ccc(C(F)(F)F)cc9)ccc78)cc6)CC5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: FMXSYRBHGUMFBA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in CHO cells assessed as inhibition of UDPG-mediated reduction of forskolin-induced [3H]cAMP production measured after 15 mins in presence of phosphodiesterase inhibitor IBMX by chromatographic method
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1214.31
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccc(O)c5)cc4)CC3)cc2)O1
InChIKey: BHQZXBHEQADRKL-KAODMTDESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 634.56, ALogP 6.95, HBA 7, HBD 2, PSA 83.5, QED 0.22
Compound (SMILES): COc1cccc(Cn2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)c1
InChIKey: ABWKBPAANQSPFK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 506.61, ALogP 7.34, HBA 4, HBD 2, PSA 87.82, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ccc2Cl)c1
InChIKey: XMUNQTPMDZGWFQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 463.97, ALogP 5.15, HBA 6, HBD 2, PSA 69.73, QED 0.47
Compound (SMILES): CC(=O)N[C@H]1[C@H](OCCCCCCN=[N+]=[N-])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O
InChIKey: UMRBYFDLUVHLHW-PYIFUAMMSA-N
Target: Sialic acid-binding Ig-like lectin 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y286
Assay: Binding affinity to recombinant human Fc-fused siglec-7 after 1 hr by fluorescence based glycan microarray analysis
Measurement: Kd = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1091.04
Compound (SMILES): CS(=O)(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)c2nncn2c1
InChIKey: UAXWIFQBTHHWAT-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 after 15 mins by HTRF assay
Measurement: IC50 = 983.4 nM (pChEMBL 6.010000228881836)
Descriptors: MW 547.6, ALogP 1.93, HBA 10, HBD 3, PSA 159.74, QED 0.27
Compound (SMILES): CCN(CCOc1ccc(C(C)=O)c(O)c1)Cc1ccccc1
InChIKey: KJFWAUYYLYYICE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 313.4, ALogP 3.5, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): C[C@@H](Nc1c(-c2nc3cc(C(F)(F)F)c(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1cocn1
InChIKey: FGKBTJYIPUBPBL-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 wild-type using FL-peptide substrate measured after 50 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 933.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 528.5, ALogP 3.82, HBA 9, HBD 3, PSA 129.89, QED 0.31
Compound (SMILES): CCC(C(=O)NS(C)(=O)=O)c1ccc2cc(OC)ccc2c1
InChIKey: SALVNLDAWIOZGL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.4, ALogP 2.42, HBA 4, HBD 1, PSA 72.47, QED 0.92
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(N)c3)n2)c(C(N)=O)n1
InChIKey: JXYVKKPKONBGOZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.34, ALogP 0.81, HBA 7, HBD 3, PSA 141.81, QED 0.64
Compound (SMILES): COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: JNUZADQZHYFJGW-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human recombinant JAK1 (866 to 1154 residues) expressed in insect cells
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 599.66, ALogP 3.25, HBA 9, HBD 3, PSA 132.55, QED 0.27
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(C4=NCCN4)cc3)no2)cc1
InChIKey: QDNXHZHAIKBYFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 304.35, ALogP 3.06, HBA 5, HBD 1, PSA 63.31, QED 0.81
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccccc3Cl)c2=O)c1
InChIKey: JIVRGQWBJMJMTP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): O[C@@H]1c2cnccc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: XCOKPJHZRJIEMN-IPELMVKDSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 303.37, ALogP 3.14, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): C=CS(=O)(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c(OC)c1
InChIKey: QLHGJAKMFFAJBU-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 507.58, ALogP 3.38, HBA 8, HBD 5, PSA 150.13, QED 0.22