lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cc(O)cc(F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: DBRZYYXSVJPMSH-NRFANRHFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 487.58, ALogP 4.09, HBA 7, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: AFODNJLMZNSJKU-HWWQOWPSSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant arginase 2 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.26
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCOCC3)ccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: ZNCMBEYQEMXOSY-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 434.86, ALogP 1.4, HBA 8, HBD 1, PSA 93.76, QED 0.65
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZOVBRGGTLZSFEQ-VEIFNGETSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to USP7 (208 to 560 residues) (unknown origin) assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.63, ALogP 2.8, HBA 8, HBD 2, PSA 119.27, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(Cl)c4)n2CCO3)ccn1
InChIKey: PKCYBFPHVFQMSI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by MUX-MS/MS analysis
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.87, ALogP 5.1, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): O=c1ccoc2ccc(OCCN3CCOCC3)cc12
InChIKey: CKBUKPBEVCRXLI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.3, ALogP 1.5, HBA 5, HBD 0, PSA 51.91, QED 0.85
Compound (SMILES): C/C=C/C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FWVUYTUHMNSOTK-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of JAK3 in mouse T cells assessed as reduction in anti-CD3/-CD28-stimulated cell proliferation measured after 72 hrs by MTS assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.5, ALogP 4.24, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(O)c(O)c3)cccc21
InChIKey: FNVSWIAQDRQQCF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 301.25, ALogP 1.76, HBA 6, HBD 3, PSA 112.9, QED 0.64
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: CSLQALGLKKWBBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 using omeprazole as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 598.99, ALogP 5.57, HBA 9, HBD 2, PSA 131.75, QED 0.14
Compound (SMILES): CCNC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIKey: GXFNESJOOAPVOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.46, ALogP 1.65, HBA 8, HBD 4, PSA 127.65, QED 0.57
Compound (SMILES): CC1(c2ccccc2)OC(=O)c2c1ccn(C1CC1)c2=O
InChIKey: KDOLXTLKZVXWNF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH in human HEK-293 cells transfected with ISRE-luciferase reporter gene assessed as increase in IFN-alpha mediated cellular response upto 72 hrs by luciferase reporter gene assay
Measurement: EC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 281.31, ALogP 2.62, HBA 4, HBD 0, PSA 48.3, QED 0.79
Compound (SMILES): CCC(c1nc2ccc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: HKXFHHROUCHAPP-MCPYQZEQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.95, ALogP 7.37, HBA 2, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): Clc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: XNITVWNCNFQVDG-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 223.71, ALogP 1.46, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCl
InChIKey: SUAZSPTYLUTEDZ-ORYMTKCHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant measured after 12 hrs by FP binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 738.29, ALogP 2.38, HBA 7, HBD 5, PSA 196.03, QED 0.08
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: AINOPURVZRXYJI-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560.71, ALogP 3.55, HBA 11, HBD 2, PSA 116.57, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccc(Br)cc2)c2nonc12
InChIKey: CSTDXAZENXYPJG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.14, ALogP 3.14, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@H](C(=O)O)C3CCCCC3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: COJPQLLOMWBEEN-ZCHKNENCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 456.58, ALogP 2.82, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC[C@H]1CNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: SXEJGTMLSPHRPR-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 716.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 477.32, ALogP 2.06, HBA 8, HBD 3, PSA 132.95, QED 0.25
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)NC4=O)ncnc21
InChIKey: GSJLFWJQRGTLPZ-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.56, ALogP 4.48, HBA 7, HBD 1, PSA 98.48, QED 0.4
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccc(CO)n1Cc1ccccc1
InChIKey: OQTPOQHUZLUXJO-ZDLGFXPLSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 362.39, ALogP 2.69, HBA 5, HBD 2, PSA 84.32, QED 0.7
Compound (SMILES): CCN1CC2(CCN(CCc3ccccn3)CC2)OC2(CC2)C1=O
InChIKey: STLNLOYFCPCOIM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.44, ALogP 1.87, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): c1ccc(-c2ncc(-c3cnc(-c4ccccn4)nc3)[nH]2)cc1
InChIKey: PYUQZQRIEPIIJR-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) assessed as reduction in reduction in LPS-induced PGD2 level by ELISA
Measurement: IC50 = 5056 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.34, ALogP 3.6, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccccc1OC(F)(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: XOSRMYNAUMUONH-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 593.63, ALogP 6.66, HBA 6, HBD 3, PSA 109, QED 0.15
Compound (SMILES): COc1cnc2c(-c3ccnc(OC)c3)cnn2c1
InChIKey: VUPBWFKAIPEQLO-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 256.26, ALogP 1.81, HBA 6, HBD 0, PSA 61.54, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)NCc2ccccc2)cc1
InChIKey: GRFLMRGGHAVHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.49, ALogP 0.58, HBA 5, HBD 4, PSA 147.46, QED 0.5
Compound (SMILES): CCc1cc2c([C@H]3C[C@@H]3CN)c(OCC3CC3)ccc2o1.Cl
InChIKey: CPHABPQODKGUSF-OJMBIDBESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 285.39, ALogP 3.85, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C#N)=C/C4CC4)c(=O)c3=O)cc2)ncc1Cl
InChIKey: NTYSXVNDTBLJBP-XSFVSMFZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Covalent inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate preincubated for 2 to 60 mins followed by substrate addition and measured after 1 hr by ADP-glo luminescence assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 640.1, ALogP 3.57, HBA 11, HBD 6, PSA 190.03, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: AFMORLSZDSPEHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 541.63, ALogP 2.74, HBA 10, HBD 1, PSA 137.18, QED 0.33
Compound (SMILES): CCN(CC)C(=O)CN(Cc1ccccc1)c1cc(C)cc(C)c1
InChIKey: POOVCMCJYZFFPM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1009.6 nM (pChEMBL 6)
Descriptors: MW 324.47, ALogP 4.18, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COCCOc1cc(NC(=O)N(C)c2ccnc(C#N)n2)ncc1C#N
InChIKey: IYVSSQRZIKZEKQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 353.34, ALogP 1.31, HBA 8, HBD 1, PSA 137.05, QED 0.77
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)C
InChIKey: XGMUXKFWISFHAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 587.75, ALogP 4.67, HBA 9, HBD 4, PSA 130.16, QED 0.18
Compound (SMILES): COc1cccc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n12
InChIKey: VGPSZSSMGOOQEU-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.35, ALogP 2.28, HBA 7, HBD 1, PSA 86.86, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1-c1cnc2c3nccnc3nn2c1
InChIKey: DJFMEHFZNRNRHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 2.52, HBA 7, HBD 0, PSA 82.27, QED 0.54
Compound (SMILES): NS(=O)(=O)N1CCCC[C@H]1CNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: OJNWWKLEXDSIQE-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 261.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.33, ALogP 1.69, HBA 8, HBD 4, PSA 158.97, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncc(N3CCOCC3)c(Nc3ccccc3)n2)cc1)N1CCCCC1
InChIKey: RWUOCYNYQYDGGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.62, ALogP 3.98, HBA 8, HBD 2, PSA 99.69, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NO)cc1
InChIKey: FRNDBEYBKGOTNX-LLVKDONJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 300.34, ALogP 0.35, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CC(O)c1nccn1Cc1cc(C#Cc2ccccc2)on1
InChIKey: NSFARMCQLNOCPN-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 293.33, ALogP 2.37, HBA 5, HBD 1, PSA 64.08, QED 0.75
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2cc(Br)c(C)n(Cc3ccc(F)cc3)c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SKRSGLPHCNLKFU-BWZHCXAASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 515.33, ALogP 0.29, HBA 8, HBD 4, PSA 130.25, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: NPWDLWXNXPKWSG-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): c1cc2c(c(CC3CCC3)n1)CC[C@@H]1CNCCN21
InChIKey: XTFPZVLQJQUVFI-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 2.15, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): COc1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)c3N2)cc1OC
InChIKey: GREQUBMKQXGAHX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) using Ser/Thr 12 peptide as substrate incubated for 1 hr
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 520.55, ALogP 1.95, HBA 11, HBD 2, PSA 153.38, QED 0.35
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@](F)(c5nnn[nH]5)CC4)ccc3n2C)c1
InChIKey: MHHWQHDOYQMKNA-QBNMFFNISA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.49, ALogP 4.17, HBA 6, HBD 1, PSA 81.51, QED 0.52
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5ccc(OC(F)(F)F)cc5)noc4C4CC4)CC3)sc2c1
InChIKey: DPVIBAZCNUBCBP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 44660 nM (pChEMBL 4.349999904632568)
Descriptors: MW 609.57, ALogP 7.09, HBA 8, HBD 1, PSA 97.92, QED 0.2
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccccc4F)cc3)ccnc2cc1OCCCCCCC(=O)NO
InChIKey: WKIJVZYIYLQZNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 562.6, ALogP 6.65, HBA 7, HBD 4, PSA 131.04, QED 0.08
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1)C1CCC1
InChIKey: BLNBTZUNDQNZHN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.54, ALogP 5.36, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: FGYZFLSKWNJOCH-SZXQPVLSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 576.45, ALogP 3.49, HBA 8, HBD 2, PSA 148.9, QED 0.19
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FQGOWPYBNKSIRG-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 407.51, ALogP 3.49, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CNc1nc(C)c(C(=O)/C=C/c2ccc(O)cc2)s1
InChIKey: HNISRJUMJWXDHT-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR TK domain expressed in Escherichia coli BL21 (DE3) pLysS using poly-Glu-Tyr (51 to 68 residues) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 33.66 nM (pChEMBL 7.46999979019165)
Descriptors: MW 274.35, ALogP 3.09, HBA 5, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)Cc2nnc(-c3ccc4ncccc4c3)o2)cc1OC
InChIKey: YXEGZDMTTKIGJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 404.43, ALogP 3.16, HBA 7, HBD 1, PSA 99.37, QED 0.5
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4O)c(Cl)cn2)C1
InChIKey: BRQSWVAJJNFGEP-IODPJOFQSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 431.92, ALogP 3.06, HBA 6, HBD 3, PSA 109.14, QED 0.69
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1F
InChIKey: XMEHBIOLAPILQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 321.31, ALogP 3.27, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1COc1ccccc1
InChIKey: GFBLZAKXJSFWDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 > 8500 nM (pChEMBL 5.071000099182129)
Descriptors: MW 320.35, ALogP 3.61, HBA 4, HBD 2, PSA 85.44, QED 0.75
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(NCC(C)(C)F)C(=O)N4)ncnc21
InChIKey: YYXYTTPRFNUTKT-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.53, ALogP 3.18, HBA 9, HBD 2, PSA 123.4, QED 0.44
Compound (SMILES): Cc1nn(C)cc1-c1nn2c([C@H](C)c3ccc4ncccc4c3)nnc2s1
InChIKey: NKVYDBNTELEPBO-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.46, ALogP 3.59, HBA 8, HBD 0, PSA 73.79, QED 0.48
Compound (SMILES): CNC(C)(CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1ccccc1
InChIKey: VGEYEQPAQOUAJU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 469.01, ALogP 4.37, HBA 6, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: OOOFEUPFWKVTMW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.5, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3n2)c1
InChIKey: HMVDBOHOMBUNEU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 550.65, ALogP 4.85, HBA 8, HBD 4, PSA 123.33, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(COc2c(-c3cccnc3)c3ccccc3n(Cc3ccccc3)c2=O)cc1
InChIKey: SCSSWMSQMPCQQX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 477.52, ALogP 4.81, HBA 6, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): Cc1ccccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C
InChIKey: YHJUYNAFJJAFQR-QFXBJFAPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 364.4, ALogP -0.2, HBA 7, HBD 5, PSA 128.06, QED 0.5
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(SC)ncc3C2=O)c1)c1cccs1
InChIKey: LRBRSWLNUGPGBK-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.64, ALogP 4.09, HBA 8, HBD 1, PSA 70.59, QED 0.39
Compound (SMILES): c1ccc(-c2c3c(nn2-c2ccccc2)CCNCC3)cc1
InChIKey: MXOUMFAGXNVEAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-ketanserin from human 5-HT2B receptor by competitive radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 289.38, ALogP 3.23, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C(c1cccc(C(F)(F)F)n1)c1c[nH]c2ccccc12
InChIKey: LANJLFOCGPBZLQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR (unknown origin)
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 290.24, ALogP 3.81, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2ccncc2)c1F
InChIKey: OMQDZRXQVJBWCY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.38, ALogP 4.39, HBA 4, HBD 3, PSA 99.77, QED 0.43
Compound (SMILES): c1ccc2cc(-c3coc4ccc(-c5cn[nH]c5)nc34)ccc2c1
InChIKey: KLYOYEDXPDCWAL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometric scintillation assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 311.34, ALogP 5.04, HBA 3, HBD 1, PSA 54.71, QED 0.5
Compound (SMILES): CC1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1
InChIKey: JBLYMVJAFCDNOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 398.46, ALogP 3.19, HBA 7, HBD 2, PSA 93.95, QED 0.82
Compound (SMILES): N#CCCN1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: WRWYGZHXCYTTPG-ZGXDEKTJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as IL-17 production by ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 681.58, ALogP 5.18, HBA 5, HBD 0, PSA 98.55, QED 0.31
Compound (SMILES): COCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OCCOC
InChIKey: GREYZTLGONPTQL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 568.6, ALogP 6.15, HBA 9, HBD 2, PSA 126.2, QED 0.19
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(OC(F)(F)F)C4)CC3)nc12
InChIKey: PGNTYYGEYYKNLL-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 526.46, ALogP 4, HBA 7, HBD 1, PSA 84, QED 0.61
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(c3ncc(-c4ccccc4)o3)CC1)c(=O)n2C
InChIKey: ALQLOTCZNJDCIK-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CREB-LBD and Gal4-DBD fused recombinant human GPR119 expressed in HEK293 cells by firefly luciferase assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 584.73, ALogP 2.77, HBA 11, HBD 1, PSA 120.35, QED 0.31
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4ccc(=O)oc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: CQHDXEWKDCKMHF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.5, ALogP 6.17, HBA 6, HBD 1, PSA 94.56, QED 0.29
Compound (SMILES): O=C(Nc1sccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: ODVPIYHGTQNLPE-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.34, ALogP 4.31, HBA 4, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): O=C(c1ccccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: INBVGVYJGNXKID-XYPHTWIQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.43, ALogP 3.81, HBA 6, HBD 1, PSA 83.9, QED 0.66
Compound (SMILES): NC(=O)c1ccccc1OCCNCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIKey: PFQWJWAFVWGWKC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.9, ALogP 3.19, HBA 4, HBD 2, PSA 84.66, QED 0.6
Compound (SMILES): Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]4NC(=O)c5ccc(O)cc54)cc32)c1
InChIKey: JYEQLXOWWLNVDX-PMERELPUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal 6His-tagged/C-terminal Avi-tagged biotinylated GDP-bound human KRas G12D mutant (1 to 169 residues) assessed as reduction in KRas G12D mutant-SOS1 (564 to 1049 residues) protein-protein interaction by alpha screen assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 516.61, ALogP 4.73, HBA 6, HBD 4, PSA 99.9, QED 0.25
Compound (SMILES): CCCCCCCCCn1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc21.Cl
InChIKey: LOKVKOGTMPSITM-BOXHHOBZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human Sphk2 expressed in baculovirus infected Sf9 insect cells using d-erythro-sphingosine as substrate measured after 20 mins in presence of [gamma-32P]ATP by liquid scintillation counting analysis
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 422.58, ALogP 5.47, HBA 5, HBD 2, PSA 96.96, QED 0.26
Compound (SMILES): N#CC[C@]1(n2cc(-c3nc(-c4cc[nH]n4)cn4nccc34)cn2)C[C@H](C#N)C1
InChIKey: CCSVAVWZJWQMCI-HJGJAMNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.39, ALogP 2.53, HBA 8, HBD 1, PSA 124.27, QED 0.59
Compound (SMILES): O=C(CCCCCN1CCC2c3ccccc3NC2C1)Oc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: YGDFHMALLNHJGR-YYDJUVGSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 507.07 nM (pChEMBL 6.289999961853027)
Descriptors: MW 560.7, ALogP 6.09, HBA 7, HBD 1, PSA 76.46, QED 0.16
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1noc(-c2ccc(F)cc2F)n1
InChIKey: NDWHZYVXEYFGHC-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 390.43, ALogP 3.54, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): c1ccc(-c2ccc3c(c2)CC(CN2CCN(c4ccccc4)CC2)O3)cc1
InChIKey: WKZKDHYYDPAMKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.5, ALogP 4.48, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CCCCCCc1cnnn1CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
InChIKey: OMERVWZXFKBMHB-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MDA-MB-231 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.24, ALogP 0.4, HBA 6, HBD 5, PSA 166, QED 0.31
Compound (SMILES): CC(Sc1nc2cnccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIKey: NSXLFTWTIDIJIC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome using probe substrate measured after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.48, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): CCC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: ARHLCFSVYZUYFK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.84, ALogP 1.9, HBA 6, HBD 3, PSA 107.86, QED 0.71
Compound (SMILES): O=c1ccc2ccc(OCCCn3cc(Cn4nc5ccccc5n4)nn3)cc2o1
InChIKey: CDRSHLPOULYFBB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 2.65, HBA 9, HBD 0, PSA 100.86, QED 0.3
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccc(Br)s1
InChIKey: CGDCNLRQFMWABO-PBHICJAKSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.44, ALogP 4.3, HBA 5, HBD 2, PSA 82.53, QED 0.6
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(C)n3)oc12
InChIKey: FSHGHTUKHMNPQN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.4, ALogP 4.34, HBA 6, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccncc2)c(O)c1
InChIKey: AVUHALQZWHZXNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 3.39, HBA 4, HBD 2, PSA 70.42, QED 0.73
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2cc(C)no2)cc1
InChIKey: AOMNZFWIRFJLQR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.52, ALogP 5.43, HBA 5, HBD 1, PSA 84.25, QED 0.46
Compound (SMILES): CCOc1ccc2nn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(OC)cc3)c2n1
InChIKey: IROSCZHDFQZJMT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 427.46, ALogP 3.74, HBA 8, HBD 0, PSA 84.06, QED 0.42
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIKey: ICPNDBHZFPANIZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 563.66, ALogP 5.84, HBA 6, HBD 4, PSA 131.24, QED 0.12
Compound (SMILES): NC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: XIBNLWOUDWYHMP-MRVPVSSYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.22, ALogP 0.81, HBA 4, HBD 3, PSA 90.37, QED 0.75
Compound (SMILES): CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1)C(=O)O
InChIKey: SDDOZKSGRGMEEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 383.83, ALogP 4.29, HBA 5, HBD 2, PSA 98.33, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)C(F)(F)c1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: MCFIRXUXLURQKO-AWEZNQCLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 349.38, ALogP 2.48, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): CC(=O)N(Cc1ccccc1)c1cc(C)cc(C)c1
InChIKey: AMHQGRICWUZKJJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 275.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 253.35, ALogP 3.86, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O
InChIKey: NBMHRKZWASUUCJ-LSCFUAHRSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human A549 cells assessed as reduction in arginine dimethylation of SmD1/3 after 48 hrs by Hoechst Stain/ CellMask Deep Red Stain based immunohistochemistry method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 389.46, ALogP -0.75, HBA 10, HBD 4, PSA 134.58, QED 0.53
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1sc2nc3ccccc3n2c1C
InChIKey: AHCARNVWNXRULP-SRZZPIQSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 399.5, ALogP 3.34, HBA 7, HBD 2, PSA 101.85, QED 0.41
Compound (SMILES): O=C(Nc1cccc(S(F)(F)(F)(F)F)c1)NC12CC3CC(CC(C3)O1)C2
InChIKey: QKZPPYKJJXXLRK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.4, ALogP 5.77, HBA 2, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): Nc1ncc(-c2ccc3c(c2)CC[C@H]3C(=O)O)cc1-c1ccc(Cl)cc1
InChIKey: GWSFVTDGWLQLIO-GOSISDBHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 364.83, ALogP 4.77, HBA 3, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCCCCC4)CC3)nc12
InChIKey: DGQKWWFLCPUDRG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 461.52, ALogP 4.37, HBA 8, HBD 0, PSA 92.02, QED 0.41
Compound (SMILES): O=c1c2ccccc2oc2ccc(OCCCCCN3CCCCC3)cc12
InChIKey: HIDZMCKONDQZSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.47, ALogP 4.98, HBA 4, HBD 0, PSA 42.68, QED 0.44
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(N)(=O)=O)CC3)cc2)nc2ccsc12
InChIKey: JLPPMVVFVQHWGQ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 561.69, ALogP 4.71, HBA 9, HBD 2, PSA 137.47, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccc([N+](=O)[O-])cc5)ccc34)CC2)cc1
InChIKey: LMPGUAQELTXXCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.54, ALogP 4.61, HBA 8, HBD 0, PSA 98.29, QED 0.2