lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: MQFJESBYBZTGIK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Wee1 Binding Assay: Wee 1 kinase was determined by using Flurorescence Resonance Energy Transfer (FRET) assay. In 384-well plates, Wee1 kinase (2 nM final concentration) was mixed with AlexaFluor labeled tracer 178 (50 nM final concentration, Kd=24 nM), Eu-anti-GST antibody (2 nM final concentration) and then inhibitor (0.003 to 10 micromolar) in a final volume of 16 μl kinase buffer (50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA). The plate was shaken for 30 seconds, incubated for 60 min at RT, and recorded on fluorescence plate reader.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 483.58, ALogP 3.27, HBA 9, HBD 3, PSA 109.89, QED 0.36
Compound (SMILES): Cc1cccc(Cn2c(CN3CCN(C(=O)C4CC4)CC3)nc3ccccc32)c1
InChIKey: UUGHMMOWDDXPKH-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.52, ALogP 3.45, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): C#CCNC1CCc2c(SCc3cccc(C)c3)cccc21
InChIKey: PODSKUQTSXUJPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.46, ALogP 4.5, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(CNc3ccc(C(=O)NO)cc3)n(-c3ccccc3)n2)s1
InChIKey: FHHRSQAWPUUWAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3941 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.48, ALogP 4.04, HBA 7, HBD 3, PSA 92.07, QED 0.33
Compound (SMILES): C=CCCc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O
InChIKey: ICEVJGDKOVBVQU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human partial length BRD4 BD1 (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.55, ALogP 2.84, HBA 6, HBD 3, PSA 113.34, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: LBOODJYGYKKGGX-YKJRIGCOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1312.58
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCCC(=O)NO)(C3)C2
InChIKey: FFQIAPNNAZFJSB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): COc1ccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@H]5CNCC56CC6)cc34)cn2)cc1
InChIKey: YKPKMHDRICWTMS-NRFANRHFSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of K5 tracer from Axl (unknown origin) expressed in human HEK293 cells cotransfected with NanoLuc measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.93, ALogP 4.24, HBA 6, HBD 3, PSA 79.79, QED 0.44
Compound (SMILES): COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: HJEBGPNPTGXZIA-GSBZAIBZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 691.57, ALogP 9.75, HBA 4, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): Nc1ccc(Cl)cc1-c1nnc[nH]1
InChIKey: YLZNCOGLABONRN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 7 hrs by HPLC analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 194.62, ALogP 1.71, HBA 3, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1NN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: MUHYHLFUAPFACM-FIHPKFJVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 654.62, ALogP 6.2, HBA 5, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(C)c1
InChIKey: KDMKSEDLZSIPGI-MFOYZWKCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.35, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): COc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: AIIHXULHGYZIGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 436.53, ALogP 4.06, HBA 6, HBD 1, PSA 69.56, QED 0.4
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(-c3c[nH]c4ncnc(N)c34)cc2F)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: NHYCOOHRGHVZOI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 518.5, ALogP 5.29, HBA 6, HBD 3, PSA 118.69, QED 0.29
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2c(=O)[nH]nc12
InChIKey: PJZMRPGTHQONJE-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.39, ALogP 2.47, HBA 7, HBD 2, PSA 97.2, QED 0.55
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(NCCc2ccccc2)ncc1[N+](=O)[O-]
InChIKey: NLUCSYKEXQGXAB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 446.53, ALogP 2.39, HBA 7, HBD 5, PSA 141.45, QED 0.13
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc3cccnc23)C(=O)NC1=O
InChIKey: ZZHQVFGHSCTUGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.36, ALogP 2.72, HBA 5, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(Cl)c2)CC1
InChIKey: MOOPXTKSFMRYPX-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.93, ALogP 3.79, HBA 4, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): NC(=S)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIKey: BBXNSTAOLUDAAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by multi-well spectrophotometry
Measurement: IC50 = 10.48 nM (pChEMBL 7.980000019073486)
Descriptors: MW 367.43, ALogP 0.85, HBA 5, HBD 3, PSA 102.04, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(CCCN3CCCC3=O)cc2)cc1
InChIKey: GHBDBTVKTLLIOR-FIBWVYCGSA-N
Target: MecA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q7DHH4
Assay: Binding affinity to Staphylococcus aureus PBP2a assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 538.6, ALogP 4.89, HBA 6, HBD 1, PSA 98.08, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2C)C1
InChIKey: FRSMPMAHADWRAI-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in C57Bl/6 mouse splenocyte assessed as reduction in anti-IgM-induced CD69 expression incubated for 1 hr followed anti-IgM stimulation and measured after overnight by flow cytometry analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 519.63, ALogP 4.98, HBA 6, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): CCNC(=O)c1ccc(O[C@@H](C)c2ccccc2)c(-c2cn(C)nn2)c1
InChIKey: VZVLEUYPQRNNJB-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.42, ALogP 3.37, HBA 5, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): O/N=C(/Nc1ccc(Cl)cc1)c1ccc2occc2c1
InChIKey: GZOAGEFBOQRIJL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.72, ALogP 4.33, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): CCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C
InChIKey: YKJJOBUFDAYUDT-HNNXBMFYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: h-NAAA Assay: HEK293 cells stably transfected with the human NAAA coding sequence cloned from a human spleen cDNA library (catalog no. 639124, Clontech, Mountain View, Calif., USA) were used as enzyme source. The assay was run in 96-well microplates (Black OptiPlate-96 F; PerkinElmer, Massachusetts, USA), in a total reaction volume of 200 μL. hNAAA protein preparation (4.0 μg) was pre-incubated for 10 minutes with various concentrations of test compounds or vehicle control (5% DMSO) in 100 mM citrate/phosphate buffer (pH 4.5) containing 3.0 mM DTT, 0.1% NP40 0.1%, 0.05% BSA, 150 mM NaCl. N-(4-methyl-2-oxo-chromen-7-yl)-hexadecanamide (PAMCA) was used as a substrate (5.0 μM) and the reaction carried for 50 min at 37° C. Fluorescence was measured with EnVision 2014 Multilabel Reader (PerkinElmer, Massachusetts, USA) using an excitation wavelength of 340 nm and emission 450 nm. IC50 values were calculated by non-linear regression analysis of log[concentration]/inhibition curves using GraphPad Prism 5 (GraphPad Software Inc., CA, USA) applying a standard slope curve fitting.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.58, ALogP 3.97, HBA 6, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): CCCCc1[nH]c(=O)c(-c2nc(Cc3ccccc3)no2)c(O)c1-c1c(OC)cccc1OC
InChIKey: MJQVZEYYEJSXFH-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.52, ALogP 4.75, HBA 7, HBD 2, PSA 110.47, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIKey: ZJRVNTQPMGMJOH-QZTJIDSGSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 624.41, ALogP 1.79, HBA 5, HBD 8, PSA 193.42, QED 0.07
Compound (SMILES): O=C(O)[C@@]1(CCN2CCCCC2)NCC[C@H]1CCCB(O)O
InChIKey: HXSRLJCBZDVBLE-HIFRSBDPSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.22
Compound (SMILES): Oc1ccc(-c2n[nH]c3ncc(Br)cc23)cc1
InChIKey: BZNZVNQDMRWLSV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 290.12, ALogP 3.09, HBA 3, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1N(C)C
InChIKey: XUVLLHQXENRQMM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 355.23, ALogP 3.31, HBA 5, HBD 3, PSA 82.18, QED 0.58
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)ccnc3[nH]2)cn1
InChIKey: PKTJZXHYXWJXQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 486.58, ALogP 5.03, HBA 6, HBD 2, PSA 88.49, QED 0.36
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CC5CCOC5)c4c3)c[nH]c2c1
InChIKey: VUWSQISNVLCMTI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 318.38, ALogP 3.62, HBA 4, HBD 1, PSA 55.73, QED 0.63
Compound (SMILES): O=C(NCCc1ccsc1)Nc1ccc(Cl)cc1
InChIKey: ZPMUYEAYCXKXHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.78, ALogP 3.77, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: IHSWRKIJTVDUTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 176.7 nM (pChEMBL 6.75)
Descriptors: MW 395.51, ALogP 1.25, HBA 5, HBD 1, PSA 100.78, QED 0.84
Compound (SMILES): O=c1c2cc(NCc3cc(Br)ccc3O)ccc2nc2n1CCC2
InChIKey: FGJRCJIYVGSSQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 21490 nM (pChEMBL 4.670000076293945)
Descriptors: MW 386.25, ALogP 3.42, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): Cc1nc(CO)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: KPJAYAKPXIMEII-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 433.44, ALogP 2.87, HBA 7, HBD 3, PSA 113.02, QED 0.44
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SRGQTDMWOMYASR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.82, ALogP 3.73, HBA 4, HBD 2, PSA 79.78, QED 0.56
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCC(OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: AWOSHOXWJZWZLO-LJROXPGUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 293.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 580.68, ALogP 1.63, HBA 7, HBD 3, PSA 138.6, QED 0.31
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
InChIKey: IEFLNNDRWIDAIT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK7 expressed in Sf21 cells using JNK1 as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 331.37, ALogP 2.81, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1
InChIKey: WBANUGXLMVIJLV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 469.86, ALogP 3.97, HBA 7, HBD 2, PSA 106.85, QED 0.53
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)c1ccc(C(C)C)cc1
InChIKey: MLGLIGBDVREXSK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 416.6, ALogP 3.51, HBA 4, HBD 4, PSA 118.42, QED 0.3
Compound (SMILES): Cc1c(O)ccc2c(O)c(NC(=O)c3cccc(CCC(C)C)c3)c(=O)oc12
InChIKey: RRQFNAPCFNBQNE-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Binding affinity to human LC3A expressed in Escherichia coli BL21-(DE3) by isothermal titration calorimetry
Measurement: Kd = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.43, ALogP 4.35, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1CC[C@@H]2O1
InChIKey: ZEIZSOHGPLLUEV-KWCYVHTRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 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 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 371.44, ALogP 1.58, HBA 7, HBD 2, PSA 102.16, QED 0.85
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OFXPBTSGOPMAFD-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 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 466.59, ALogP 5.44, HBA 6, HBD 2, PSA 82.29, QED 0.36
Compound (SMILES): COc1ccc([C@H](C)NC(=O)C(C)n2nnc3ccccc3c2=O)cc1
InChIKey: CXUQELLPPYXOBQ-UEWDXFNNSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 352.39, ALogP 2.24, HBA 6, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): CN1CC(COc2ccn3c(-c4cc(NCc5ccc(-c6cnn(C)c6)cc5)ncn4)cnc3c2)C1
InChIKey: DYMGRNVMAGSZDA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST-tagged human recombinant C-KIT V654A mutant (544 to end residues) using GGMEDIYEFMGGKKK as substrate measured after 40 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 480.58, ALogP 3.74, HBA 9, HBD 1, PSA 85.4, QED 0.36
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)NCCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)cc1)O[C@H]1CN2CCC1CC2
InChIKey: PZKXTOJPCGPELH-UDVBZZPGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor
Measurement: Ki = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 821.97, ALogP 6.83, HBA 9, HBD 6, PSA 165.25, QED 0.06
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: RMPVISSINVHDKH-GDLZYMKVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length 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: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): COc1ccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)cc1
InChIKey: CWACOSOIVJHKIL-CQSZACIVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of K5 tracer from Axl (unknown origin) expressed in human HEK293 cells cotransfected with NanoLuc measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 408.89, ALogP 3.85, HBA 6, HBD 3, PSA 79.79, QED 0.47
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](/C=C/C=C/C=C/[C@@H]1CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]13)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WQQGJRXOPNCMAT-WZLZEIGXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using BFC as substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 648.93, ALogP 9.31, HBA 4, HBD 0, PSA 68.28, QED 0.29
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(NC1CCCCC1)c1ccncc12.[Na+]
InChIKey: JOJBDOIMHHXXOS-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 320.39, ALogP 4.83, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2cc(NCCO)ncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: OFILTDUVSIVKNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction in TNNI3K autophosphorylation preincubated for 30 mins followed by pervanadate addition and measured after 20 mins by DELFIA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.39, ALogP 4.34, HBA 6, HBD 4, PSA 108.4, QED 0.44
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1CC[C@H]2O1
InChIKey: ZEIZSOHGPLLUEV-IACUBPJLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 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 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 371.44, ALogP 1.58, HBA 7, HBD 2, PSA 102.16, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3cccc(Cl)c3)nn2-c2ccccc2)cc1
InChIKey: PHMUPNSOJBUPKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1873 nM (pChEMBL 5.730000019073486)
Descriptors: MW 419.87, ALogP 4.32, HBA 6, HBD 3, PSA 92.07, QED 0.32
Compound (SMILES): O=C(C[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2cc(O)c(O)cc2s1)Nc1ccccc1
InChIKey: JRTQAZCALGDNLQ-KRWDZBQOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 476.51, ALogP 3.47, HBA 7, HBD 5, PSA 140.65, QED 0.26
Compound (SMILES): COc1nn(CC2CC2)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: QNDIVRSVHDQEKL-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.41, ALogP 3.33, HBA 8, HBD 1, PSA 99.75, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(CCO)c3n2)cc1
InChIKey: AOFHPWKDAJCJHE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 473.58, ALogP 3.92, HBA 8, HBD 2, PSA 92.51, QED 0.34
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OUCYBLQSKFXVIP-GRXQJBFDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK cell membrane incubated for 30 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 426.48, ALogP 0.63, HBA 9, HBD 4, PSA 134.42, QED 0.39
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1
InChIKey: SGMMCFXAIWSCKS-GFCCVEGCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.79, ALogP 1.98, HBA 8, HBD 2, PSA 129.04, QED 0.64
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QEDPLVNWJHQACU-DMWVGKOKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 917.13, ALogP -0.88, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): FC(F)(F)Cn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
InChIKey: SSECOCRNMXVUGQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 316.29, ALogP 4.14, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): COc1ccc(-c2cnc3[nH]nc(-c4cccc(NC(C)=O)c4)c3c2)cc1OC
InChIKey: JOCUCEXJBMSIMH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.43, ALogP 4.27, HBA 5, HBD 2, PSA 89.13, QED 0.53
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C(=N)N1CC12CC3CC(CC(C3)C1)C2
InChIKey: CRBHITDMDNQMDY-GVBQWOKBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 601.93, ALogP 6.21, HBA 3, HBD 3, PSA 72.69, QED 0.27
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(-c5cnn(C)c5)cc4c3N(C)C2=O)c1F
InChIKey: BEIAIBOGYLFZCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 454.44, ALogP 3.84, HBA 6, HBD 1, PSA 88.51, QED 0.51
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(O)c1)S(=O)(=O)c1ccc(N)cc1
InChIKey: RHAFUMWCUXEZLV-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 555.7, ALogP 3.05, HBA 7, HBD 5, PSA 153.19, QED 0.16
Compound (SMILES): Nc1cc(Cc2ccn(Cc3ccc4cnccc4c3)n2)c2nn[nH]c2n1
InChIKey: CZGWITFLYJDMJH-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 356.39, ALogP 2.32, HBA 7, HBD 2, PSA 111.19, QED 0.51
Compound (SMILES): Cc1ccc([C@H](C)OC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: DXHRMQFOSJBNFN-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki = 8479 nM (pChEMBL 5.070000171661377)
Descriptors: MW 323.35, ALogP 2.4, HBA 6, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
InChIKey: OXTSYWDBUVRXFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 526.65, ALogP 3.2, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: YZLHZVXLQMTQKB-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of SF-tagged DPP4 (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 467.53, ALogP 0.56, HBA 6, HBD 3, PSA 137.57, QED 0.51
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)c1)Nc1cc(Cl)nc(Cl)c1
InChIKey: CXZBNIOTQJQAPQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 352.01, ALogP 4.73, HBA 3, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CC1CN(C(=O)CCC2(C)NC(=O)NC2=O)CCN1c1ccccc1
InChIKey: BIKHSLFTWKBHHX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.42, ALogP 1.1, HBA 4, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc4ccccc4c3)cccc21
InChIKey: CXMWYXFWDVGAAS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 343.5, ALogP 5.34, HBA 2, HBD 1, PSA 12.03, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccccc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: SXBRUEVGWHKYKR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 534.62, ALogP 4.73, HBA 8, HBD 2, PSA 117.06, QED 0.33
Compound (SMILES): COc1cc2nc(-c3ccc(C)s3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: FTVLRUPQBBBASB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 534.64, ALogP 4.53, HBA 10, HBD 3, PSA 121.73, QED 0.22
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1ccc(Br)cc1F)C(=O)C2
InChIKey: MVBWLLFRJDEVHP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.6, ALogP 2.7, HBA 4, HBD 1, PSA 72.11, QED 0.82
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2sc13
InChIKey: DPUAZEZKRZGPNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.6, ALogP 3.17, HBA 10, HBD 2, PSA 140.99, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc4c(c3)OCCO4)cccc21
InChIKey: MTBVVAYIBBFTRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 464.54, ALogP 3.82, HBA 7, HBD 1, PSA 78.79, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1N
InChIKey: JKDLCYSLZMUDPS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.92, ALogP 3.64, HBA 7, HBD 1, PSA 100.1, QED 0.69
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCN(CC)C2)c1O
InChIKey: RKXSQHTWNMDLJM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.85, ALogP 2.69, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IYKLWTZEHOXAFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.39, ALogP 2.61, HBA 4, HBD 1, PSA 80.31, QED 0.85
Compound (SMILES): CN(C)c1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: YUDOJWULIRBXOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 449.58, ALogP 4.11, HBA 6, HBD 1, PSA 63.57, QED 0.39
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc(Cc2ccccc2)n1
InChIKey: GFNFFYQQVRGJMR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 309.37, ALogP 1.92, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4cccc(F)c4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: HZBPDEAJTXOHLM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 494.33, ALogP 5.91, HBA 5, HBD 3, PSA 104.31, QED 0.31
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: PQRRIGABHUYXRQ-SNYZSRNZSA-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: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: REHFVGNJFOIKJD-OLOLHFQQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 646.84, ALogP 3.57, HBA 7, HBD 6, PSA 167.12, QED 0.1
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)N(CCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)Cc4ccccc4)cc3)c2)cc1)O[C@H]1CN2CCC1CC2
InChIKey: DCDOHBQTWBNVBY-HZAHEIRFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 912.1, ALogP 8.75, HBA 9, HBD 5, PSA 156.46, QED 0.05
Compound (SMILES): Cc1cccc(Cc2c3cccn3c3ccc(C(F)(F)F)cc3[n+]2C)c1.[I-]
InChIKey: LWTDURJLJGVGMM-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TC-PTP (2 to 315 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 355.38, ALogP 4.84, HBA 1, HBD 0, PSA 8.29, QED 0.46
Compound (SMILES): CC(C)(CCc1ccc(Cl)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: CXVDISMFRJAUDI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 400.91, ALogP 3.92, HBA 4, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): COC(=O)c1ccsc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: ZOVIESDUURQDQB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C 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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 525.05, ALogP 6.28, HBA 8, HBD 0, PSA 78.26, QED 0.29
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: ZEGMEJVULDALSH-LLVKDONJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 392.78, ALogP 2.12, HBA 8, HBD 2, PSA 129.04, QED 0.63
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cc2ccccc2s1
InChIKey: QVJHCVJHGYQBSY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.43, ALogP 3.81, HBA 5, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC1(C(=O)NO)CCC1
InChIKey: VTVPGSQVYKHGKZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 3.52, HBA 7, HBD 2, PSA 96.81, QED 0.48
Compound (SMILES): O=C(O)c1cc(F)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: WSQNJLCJGCKOFD-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 uM of bilirubin by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Br)c1ccncc12.[Na+]
InChIKey: UCLQQAYCYFRURM-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 302.13, ALogP 3.85, HBA 2, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): C=CC(=O)N1CC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): COc1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1
InChIKey: YCBHXXJWADXIHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChe using S-butyrylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 4.82, HBA 3, HBD 0, PSA 25.61, QED 0.69
Compound (SMILES): COc1ccccc1C1CC1CNC/C=C/COc1ccc2ccc(=O)[nH]c2c1
InChIKey: JPWJEOXRYREVNQ-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.48, ALogP 3.87, HBA 4, HBD 2, PSA 63.35, QED 0.43
Compound (SMILES): Cc1ccc(-c2nnc(SSc3nnc(-c4ccc(C)cc4)[nH]3)[nH]2)cc1
InChIKey: WSMJJTHARJZYBU-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 145.99 nM (pChEMBL 6.840000152587891)
Descriptors: MW 380.5, ALogP 4.67, HBA 6, HBD 2, PSA 83.14, QED 0.49