lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn23)n1
InChIKey: UCMKMJNZULWNOQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 4.37, HBA 6, HBD 0, PSA 55.97, QED 0.4
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(F)cc4)cc3)ncnc2c1
InChIKey: LANMWHOVTHYIFD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 431.47, ALogP 4.95, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): O=C(Nc1nc2ccc(-c3cnccc3Cl)cc2s1)[C@@H]1C[C@@H]1F
InChIKey: NQCQCGGOVSEMRM-SKDRFNHKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 8.74 nM (pChEMBL 8.0600004196167)
Descriptors: MW 347.8, ALogP 4.31, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(c3cccc(F)c3F)C2=O)CC(=O)N4)c1F
InChIKey: MUMHLIYCSXVGDX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 488.4, ALogP 4.43, HBA 5, HBD 1, PSA 84, QED 0.55
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(NCCC(C)(C)O)n2)CC1
InChIKey: LIHCDBUMTASPDF-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.45, ALogP 1.52, HBA 7, HBD 4, PSA 122.39, QED 0.56
Compound (SMILES): C[C@@H](NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1)C(=O)O
InChIKey: NZAPVCSHDSYLPM-CQSZACIVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.99, ALogP 5.69, HBA 7, HBD 3, PSA 92.71, QED 0.3
Compound (SMILES): O=C(O)c1cccc(COc2ccccc2C(F)(F)F)c1
InChIKey: WXDCWMFBBKEJBG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(C)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: PVJFEMOFUSWWNZ-HPGBDJQBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 709.59, ALogP 9.06, HBA 6, HBD 1, PSA 101.85, QED 0.18
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)c(Cl)c2)c1F
InChIKey: IYCXUQLAUUAZNE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NC(=O)CCCC(=O)O)cc3oc2=O)c1
InChIKey: CQZWVDVNGPAWMV-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 480.52, ALogP 4.53, HBA 6, HBD 4, PSA 145.94, QED 0.31
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCCNC(=N)N
InChIKey: OLEWOEQXYUFXFT-XJIZABAQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1184.39
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(Cc4ccccc4)CC3)cccc21
InChIKey: UEDZPMHOGNIRAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.56, ALogP 4.2, HBA 5, HBD 0, PSA 45.55, QED 0.48
Compound (SMILES): O=C(O)c1cccc(COc2ccc3c(c2)C(=O)CCC3)c1
InChIKey: AAKJEBQVYQPEHY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 296.32, ALogP 3.48, HBA 3, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3Cl)c3ccccc23)ccc1F
InChIKey: HHSDIPPODRKHLI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 473.88, ALogP 5.94, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(COc2ccc(Cl)cc2Cl)cc1
InChIKey: SFELUKIAJDZQSF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): FC(F)(F)c1ccc(OCc2cccc(-c3nc[nH]n3)c2)c(Cl)c1
InChIKey: BIDFZHVOPPCGJR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.73, ALogP 4.72, HBA 3, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIKey: HCXXUDVYNORQBB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.41, ALogP 4.89, HBA 4, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): O=C1Cc2ccccc2OCCCC/C=C/CCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: TWIVGQHUXKCVAJ-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 654.84, ALogP 6.92, HBA 9, HBD 2, PSA 128.22, QED 0.2
Compound (SMILES): Cc1cc(CN)ccc1-c1ncc(OCC2CCNCC2)nc1-c1ccc(-c2ccoc2)cc1
InChIKey: JJQNVWLNNDSLPC-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.57, ALogP 5.22, HBA 6, HBD 2, PSA 86.2, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(CCc3cccc(F)c3)CC1)C2
InChIKey: OMHYJEKSCFNACA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.51, ALogP 4.63, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): CS(=O)(=O)NCCNCc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1
InChIKey: UCUFVMLWWMGBQF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 514.63, ALogP 2.42, HBA 8, HBD 2, PSA 109.86, QED 0.44
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(C)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DXDMLBIMITXSDD-OWDVXBOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 576.78, ALogP 7.01, HBA 5, HBD 1, PSA 42.96, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GPLPNYTYTRIAGH-DVNIRJFISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1628.86
Compound (SMILES): CNC(=O)c1cc(-c2ccc(OC)nc2)n(-c2ccc(Cl)cc2)n1
InChIKey: KYSMUPYKNQFMBL-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 342.79, ALogP 2.96, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): c1ccc2c(Sc3nc[nH]n3)ncnc2c1
InChIKey: CITXMJMDSSEKQS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 21510 nM (pChEMBL 4.670000076293945)
Descriptors: MW 229.27, ALogP 1.9, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C(C)(C)C)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: PVJQNIUEEWIPRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.5, ALogP 3.9, HBA 7, HBD 1, PSA 73.56, QED 0.71
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1-c1c(OC)cccc1OC
InChIKey: BCINEYMTISNZFK-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.57, ALogP 4.74, HBA 5, HBD 2, PSA 91.86, QED 0.49
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCNCC5)ccc4c3)c2c1
InChIKey: POAXQSRRJSJZQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in TNF-alpha-induced HEK293 cells by NF-kappaB reporter assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 435.53, ALogP 3.96, HBA 5, HBD 2, PSA 81.05, QED 0.5
Compound (SMILES): CC1(C)C[C@H](Nc2nc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@@H]1O
InChIKey: AUQFRAINFQCKDW-ZBFHGGJFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.44, ALogP 3.73, HBA 7, HBD 3, PSA 106.75, QED 0.68
Compound (SMILES): CN1CCC(COc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1
InChIKey: LIUQLADXKRFWMD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 902.01, ALogP 8.52, HBA 11, HBD 2, PSA 163.24, QED 0.09
Compound (SMILES): Oc1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc(Cl)cc2Cl)cc1
InChIKey: UKVXZBVYSYLEHH-NJNXFGOHSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 509.17, ALogP 6.99, HBA 2, HBD 1, PSA 35.83, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: OVTXOMMQHRIKGL-NHCUHLMSSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.59, ALogP 3.11, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): Cc1c(C(N)=O)sc2ncn(Cc3nc(C[C@H](O)c4cc(F)cc(F)c4)no3)c(=O)c12
InChIKey: UTHLYYCFCKJWHC-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity against human TRPA1 expressed in HEK293K cells assessed as inhibition of AITC-induced intracellular calcium accumulation measured after 120 mins by FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.42, ALogP 1.85, HBA 9, HBD 2, PSA 137.13, QED 0.46
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccoc2)CCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: WAYVWYLTVVVTBB-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.32, ALogP 1.32, HBA 5, HBD 3, PSA 117, QED 0.51
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNCC2C)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: CNSPZPRWQGSCJC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 601.22, ALogP 7.26, HBA 6, HBD 1, PSA 67.23, QED 0.24
Compound (SMILES): Fc1ccccc1-c1ccc(N[C@H]2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1
InChIKey: RKHGQLCCNBYMJX-BWTSREIZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.51, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.83
Compound (SMILES): CC(C)(NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIKey: XCSKHXSRRFHTJO-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.8, ALogP 4.53, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): Cc1cnn2ncc(-c3ccnc(N(C)C)n3)c2c1
InChIKey: OJOHQDKCQQIBQV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 254.3, ALogP 1.56, HBA 6, HBD 0, PSA 59.21, QED 0.69
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: GHJUMVOOYPNOKK-OPXXLIAYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.06, ALogP 2.39, HBA 10, HBD 4, PSA 156.53, QED 0.31
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Cl)c3c2c2c1CCCC2
InChIKey: PVQWLLLGWWFRTP-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 391.78, ALogP 5.05, HBA 3, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): CC(C)C1CCN1Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: CRLHIOGGBYJFMI-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.47, ALogP 2.89, HBA 5, HBD 1, PSA 62.53, QED 0.73
Compound (SMILES): CCOc1ccccc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: JRSLNJPWHYQWAE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 505.04, ALogP 6.84, HBA 6, HBD 0, PSA 61.19, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)N/N=C2\O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1
InChIKey: TVANXDYUVAZUSR-PSAFMVFHSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Competitive inhibition of N-terminal His-tagged human OGA using pNP-GlcNAc as chromogenic substrate assessed as inhibition constant by measuring liberation of nitrophenol preincubated with enzyme followed by substrate addition by Dixon plot analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 382.37, ALogP -1.25, HBA 8, HBD 6, PSA 161.74, QED 0.35
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: FFIJKBOOTXPUDJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 472.5, ALogP 3.53, HBA 7, HBD 3, PSA 114.45, QED 0.42
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OCC(=O)O)c(C)c2)cc1
InChIKey: HPYMCGXNFIZOGE-RUDMXATFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 356.44, ALogP 4.38, HBA 4, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3nnc4ccc(F)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIKey: IYKHDOHLMCWRRV-AOMKIAJQSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 606.53, ALogP 5.66, HBA 8, HBD 2, PSA 126.89, QED 0.22
Compound (SMILES): COc1c(-c2ccc(F)cc2C)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: YXQVXPBOVNCAAO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.49, ALogP 5.6, HBA 4, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(N2CCN(C)CC2)n1
InChIKey: INSVCYRFDCTMIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type ABL1 (unknown origin) using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 458.98, ALogP 3.35, HBA 9, HBD 2, PSA 99.17, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2ccc(OC(F)(F)F)cc2)[C@@H]1C
InChIKey: XCRIFFGSJHHEPI-SLQAJWMNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 636.63, ALogP 6.87, HBA 8, HBD 1, PSA 114.32, QED 0.21
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)N(C)c2nccs2)nn1C1CCCC1
InChIKey: XNCVMMFOAPRGAT-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 594.78, ALogP 5.17, HBA 9, HBD 1, PSA 101.82, QED 0.31
Compound (SMILES): Cc1nc2c3cc(-c4cccc5[nH]ccc45)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: ARPHPJVBZDTLAH-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.78, ALogP 3.68, HBA 4, HBD 2, PSA 78.84, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O
InChIKey: KNUCKIWZTSJTEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 920.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 259.67, ALogP 1.09, HBA 4, HBD 1, PSA 90.37, QED 0.78
Compound (SMILES): CCc1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nnn1-c1cc(C)ccc1OC
InChIKey: AVDWMAJDWFXPJR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.54, ALogP 4.28, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2oc(CCCC)c(C(=O)c3ccc(OCCCN(CCCC)CCCC)cc3)c2c1
InChIKey: LXDZYYBNDFLYSP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 568.78, ALogP 7.56, HBA 6, HBD 1, PSA 88.85, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: QKPWIOFVMXVEAX-UZJNTLEWSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1523.7
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)Cc1ccccc1)NCc1ccccc1
InChIKey: YSVJWTMEMYMSTO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 431.49, ALogP 2.69, HBA 4, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CCOc1cccc(OCC)c1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: JGHMXJFMHQRDEK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 549.09, ALogP 7.23, HBA 7, HBD 0, PSA 70.42, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: DOJIJEURBONGGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.76, ALogP 4.84, HBA 6, HBD 1, PSA 69.16, QED 0.66
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)cnc32)cs1
InChIKey: TUFAYPAXFHVGTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.86, ALogP 4.24, HBA 6, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(F)c3N3CCCCC3)nn2)cc1
InChIKey: GTARTJRKCYWWFG-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.52, ALogP 4.38, HBA 5, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): O=C(COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NO)n2)cc1)NO
InChIKey: GDNUJHZDYQHNMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 65.41 nM (pChEMBL 7.179999828338623)
Descriptors: MW 444.84, ALogP 2.62, HBA 9, HBD 6, PSA 157.73, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(N)=O
InChIKey: LVERAEKOJZMMAT-IHRRRGAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic subunit by fluorometric analysis
Measurement: IC50 = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 488.62, ALogP -2.55, HBA 7, HBD 9, PSA 221.39, QED 0.05
Compound (SMILES): COc1ncc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1Cl
InChIKey: GLBGSYCSSOMGEY-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 394.86, ALogP 3.52, HBA 5, HBD 1, PSA 81.34, QED 0.72
Compound (SMILES): Cn1ccnc1CNc1ccc2sncc2c1
InChIKey: FOUDFQWCGUQFID-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 244.32, ALogP 2.64, HBA 5, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1ccc(O)c(Cl)c1
InChIKey: BYFPDXBYXPQKOT-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.73, ALogP 3.54, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: OXAPHXPLAVDZRG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 462.69, ALogP 5.71, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): CCc1cc2c(cc1N1CCC(N3CCN(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OGAOHACYLUBWJQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 789.98, ALogP 5.65, HBA 8, HBD 2, PSA 132.85, QED 0.14
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2C3CCC2CC3)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: YPXBNADPAKYUCV-ZBMFEAOPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 7562 nM (pChEMBL 5.119999885559082)
Descriptors: MW 510.64, ALogP 4.27, HBA 7, HBD 2, PSA 105.92, QED 0.46
Compound (SMILES): Cc1nc(-c2ccccc2OCc2ccccc2)n[nH]1
InChIKey: NPTNHLPXAAOUPO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 265.32, ALogP 3.36, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC[C@H]1CC[C@H](O)CC1
InChIKey: XOIXULDEDZVLBV-SAZUREKKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.42, ALogP 3.94, HBA 6, HBD 3, PSA 93.86, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(=O)CC4)c4c3C[C@H]3C[C@@H]43)CC2)c1C
InChIKey: DSGIWTHAFBUADH-TZIWHRDSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells incubated for 48 hrs by fluorescence microplate reader assay
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 475.59, ALogP 2.31, HBA 6, HBD 0, PSA 78.75, QED 0.68
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3ccc(O)cc3)coc2c1
InChIKey: BDHCGFYBSPIHTG-GORDUTHDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 294.31, ALogP 3.68, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1S(C)(=O)=O
InChIKey: QZIDPVDFYHEKDU-SGANQWHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein PGC1alpha from recombinant ERalpha (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.58, ALogP 4.02, HBA 4, HBD 1, PSA 65.64, QED 0.52
Compound (SMILES): Cc1c(C2(c3cccc(C(F)(F)F)c3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: GSGCJODDWZJPFV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.41, ALogP 4.03, HBA 3, HBD 3, PSA 86.46, QED 0.6
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: SQXUZVAZCVIHFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.61, ALogP 3.72, HBA 6, HBD 3, PSA 116.32, QED 0.4
Compound (SMILES): COc1ccccc1OC[C@H](O)CNc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: NUEYNCYZLMDDHY-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 411.89, ALogP 4.43, HBA 5, HBD 2, PSA 67.79, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccccc3)n2)cc1
InChIKey: IQVGDHALTWPBLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 328.39, ALogP 3.34, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccccc2F)CC1
InChIKey: ZEQMJVPXGNFKPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 409.43, ALogP 4.33, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(Cc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: WXCUKKVEWXIWDV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 517.66, ALogP 3.67, HBA 8, HBD 2, PSA 111.19, QED 0.28
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(OCCO)CC4)c4c3C[C@H]3C[C@@H]43)CC2)c1C
InChIKey: AUNDCQZYBPUZKC-FYYLOGMGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells incubated for 48 hrs by fluorescence microplate reader assay
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 521.66, ALogP 2.12, HBA 7, HBD 1, PSA 91.14, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)c1c2c(nn1-c1c[n+]([O-])ccn1)C1CCC(C2)O1
InChIKey: GRPNWAWPKOWQPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 7974 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.39, ALogP 1.21, HBA 6, HBD 1, PSA 95.98, QED 0.65
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIKey: IYIIUANAAMPROX-JJITVNRPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 955.15, ALogP 7.07, HBA 14, HBD 5, PSA 206.19, QED 0.06
Compound (SMILES): NCc1ccc(-c2nc(OCCC3CCNCC3)cnc2-c2ccncc2)cc1
InChIKey: RRPWIVOILXGMTC-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.5, ALogP 3.43, HBA 6, HBD 2, PSA 85.95, QED 0.64
Compound (SMILES): Cc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: WWXQIPDLIYOUOO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.79, ALogP 5.94, HBA 4, HBD 2, PSA 49.84, QED 0.59
Compound (SMILES): Cc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1
InChIKey: GGLCKIAHVMTJTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 4162 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.64, ALogP 4.03, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): Cc1c(Cc2ccnn2C)c(-c2cc(Cl)nc(N)n2)nn1C
InChIKey: ZGUOXFQGWSWILI-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.78, ALogP 1.75, HBA 7, HBD 1, PSA 87.44, QED 0.74
Compound (SMILES): Cc1cccc(-c2nc(CCC(=O)O)oc2-c2ccccc2)c1
InChIKey: UFOCXDQTWOYNIO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2CO
InChIKey: GEORMEDUUZXORU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.44, ALogP 4.28, HBA 8, HBD 2, PSA 119.78, QED 0.5
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: TYXNLUXTDIBWAD-HXUWFJFHSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.38, ALogP 5.06, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)C4)CC3)sc2c1
InChIKey: AHBXJXIQDITTRI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 585.58, ALogP 7.64, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)Nc2ccccc21
InChIKey: XPVRNAQGXHDYQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 0.98, HBA 3, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): CC(=O)NCSC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CC(=O)NCCCC[C@@H](C(=O)NC(Cc2cnc[nH]2)C(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: GXCPMSHDTSCGKE-ZNMDLNINSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His-tagged human JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus-infected Sf21 cells by Microscale thermophoresis analysis
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1435.64
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)ccc1O
InChIKey: WYVMUCHDGPUKOX-OFTREDDISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 598.79, ALogP 4.57, HBA 7, HBD 3, PSA 116.17, QED 0.18
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CC4(CC4)CN3)cc2)cc1
InChIKey: FHGSPHVULTWIAL-SFTDATJTSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 77.56 nM (pChEMBL 7.110000133514404)
Descriptors: MW 370.46, ALogP 2.92, HBA 4, HBD 2, PSA 88.71, QED 0.85
Compound (SMILES): O=C(NCc1cccc(Br)c1)Nc1ccc(C(F)(F)F)cc1
InChIKey: YAIPCBCVUVMNDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 15820 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.17, ALogP 4.79, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC(C)c1ccc(CN(C(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)C(C)C)cc1.Cl
InChIKey: IYSAYGWTCDYDHI-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 548.77, ALogP 5.05, HBA 5, HBD 1, PSA 65.12, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2cnn3ccc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: INEGAMNZHSDHEF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 382.46, ALogP 6.02, HBA 3, HBD 1, PSA 54.6, QED 0.47
Compound (SMILES): Cc1cccc(CN2Cc3c(NC(=O)c4ccccc4)n[nH]c3C2(C)C)c1
InChIKey: SQPDOVMXHLHLEE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.46, ALogP 4.22, HBA 3, HBD 2, PSA 61.02, QED 0.73