lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCCOc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: VOBLCFARTSFPRS-UWJYYQICSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 4677 nM (pChEMBL 5.329999923706055)
Descriptors: MW 371.48, ALogP 3.45, HBA 4, HBD 2, PSA 67.79, QED 0.59
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: GZFFSQNYXGCHKO-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 560.7, ALogP 3.01, HBA 5, HBD 4, PSA 125.63, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCC(O)CC3)c(O)c(O)cc12
InChIKey: VQHBMJNZIXIERS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 59220 nM (pChEMBL 4.230000019073486)
Descriptors: MW 305.33, ALogP 1.47, HBA 6, HBD 3, PSA 94.14, QED 0.57
Compound (SMILES): Cc1cccnc1CNC(=O)c1cnc(-c2ccco2)nc1N
InChIKey: KUZLOICQIHXRSW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of FRET-labelled CA200645 binding to human adenosine 2B receptor expressed in CHO cells incubated for 2 hr by TR-FRET assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): COc1cc(CNC(=O)c2ccc(CNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)cc2)ccc1O
InChIKey: JAUVXAJRIZCOSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 554.09, ALogP 7.14, HBA 5, HBD 3, PSA 83.48, QED 0.21
Compound (SMILES): CC(C)Nc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: RNBXLCRABMMMPB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.41, ALogP 4.58, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): C=CC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
InChIKey: KEPPSSRQYYRDLZ-QAIWHXNASA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 454.53, ALogP 4.74, HBA 3, HBD 4, PSA 103.09, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2ccc(C(C)C)cc2)CC1.Cl
InChIKey: UFEGMWGSMAMFRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.57, ALogP 4.75, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccccc5F)ccc34)CC2)cc1
InChIKey: ORFHYPCDOXZXSO-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 474.53, ALogP 4.84, HBA 6, HBD 0, PSA 55.15, QED 0.36
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)NCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MDBAPBRRSTWBIZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.36, ALogP 0.06, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)c1
InChIKey: MMWOKTUHFMSHRQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 610.72, ALogP 5.4, HBA 7, HBD 3, PSA 132.55, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: OKMKDGBCEYZDJY-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 555.68, ALogP 6.68, HBA 6, HBD 3, PSA 96.53, QED 0.19
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)N1CCOCC1)c1sccc1C
InChIKey: GYGJFSPUYSUFIT-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 448.65, ALogP 3.79, HBA 6, HBD 1, PSA 53.01, QED 0.63
Compound (SMILES): CNC1CN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIKey: WIWASHXVJIOYQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Assay method 3: The binding assays of the human serotonin 3 receptor for present invention were performed at Cerep (Poitiers, France).
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 289.73, ALogP 0.73, HBA 7, HBD 1, PSA 71.24, QED 0.75
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3c(F)cccc3C(F)(F)F)C2)n1
InChIKey: CPHYUZABRDJEDG-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.34, ALogP 3.55, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): CN(CC[C@H](c1ccccc1)c1cc(N)nc2[nH]nnc12)C12CCC(c3ccccc3)(CC1)CC2
InChIKey: MIFXHOUDDLZGRL-XPCYEKABSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of TPO (unknown origin) using 3-iodo tyrosine as substrate incubated for 10 mins
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 466.63, ALogP 5.43, HBA 5, HBD 2, PSA 83.72, QED 0.38
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CCC(C(C)(C)C)C1
InChIKey: HOXKTYDQFDMUQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in BTK phosphorylation measured after 30 mins by phosphotyrosine detection method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.59, ALogP 4.51, HBA 6, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): O=C(Nc1ccc(N2CC(CO)(CO)C2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: VTDUMLRNYRIGDR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.63, ALogP 3.05, HBA 8, HBD 4, PSA 130.5, QED 0.28
Compound (SMILES): CC(C)(O)CN1C(=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: NETWYXYMXZLUOG-QSGNWFJVSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 700.62, ALogP 5.04, HBA 5, HBD 1, PSA 94.99, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12)NO
InChIKey: CHVSPTQYXKYRRH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 380.45, ALogP 4.01, HBA 4, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3ccccc3)c(=O)n12
InChIKey: PIVREMBQLLCOLN-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human 786-O cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.45, ALogP 4.11, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): COCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIKey: UAACZELCAWEQFO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 521.5, ALogP 2.55, HBA 9, HBD 2, PSA 133.15, QED 0.33
Compound (SMILES): Clc1ccc2c(c1)CCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: GWAFJPWGEIHPIE-CZIWCDLHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.88, ALogP 4.52, HBA 5, HBD 0, PSA 52.83, QED 0.67
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCOCC5)c4c3)c2c1
InChIKey: JXTXCAOSUZVJRN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 527.03, ALogP 5.24, HBA 6, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1cccs1
InChIKey: XUIAIACHIPOOHR-BJMVGYQFSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Mus musculus
UniProt: P0C5J4
Assay: In-vivo antagonist activity at GPR52 in HdhQ140 mouse model with GPR52 knockdown assessed as decrease in mHTT levels
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 242.34, ALogP 4.12, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CCO)C4)c3)n2)cn1
InChIKey: CGXWSPOCMLYPCZ-UHFFFAOYSA-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 = 5579 nM (pChEMBL 5.25)
Descriptors: MW 403.45, ALogP 0.91, HBA 10, HBD 1, PSA 113.09, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1C=C(OC(=O)c2cccc(F)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MCCKKVABVJYSRU-IETWLXPPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.51, ALogP 4.7, HBA 8, HBD 0, PSA 109.11, QED 0.43
Compound (SMILES): COc1cccc(NC(=S)Nc2sc3c(c2C(=O)OC(C)(C)C)C(C)CCC3)c1
InChIKey: AUTFNZHPPVDHIE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.61, ALogP 5.96, HBA 5, HBD 2, PSA 59.59, QED 0.46
Compound (SMILES): CNc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: AMXXYIWDMRZGFZ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 416.48, ALogP 2.28, HBA 8, HBD 3, PSA 117.04, QED 0.59
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3noc(-c4ccccc4)n3)CC1)c(=O)n2C
InChIKey: QIJXIAZXZYHZMV-HSZRJFAPSA-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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 586.7, ALogP 1.11, HBA 13, HBD 1, PSA 136.48, QED 0.3
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2N(C(=O)N2CCN(c3ccccc3C)CC2)C1
InChIKey: LWGCXWKUFIBQBX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.92, ALogP 3.72, HBA 3, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)[C@@H](C)CC
InChIKey: BSDFJFKOBPDERC-PPWBKFESSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human full-length N-terminal His6-tagged prephosphorylated Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract after 30 mins using FAM-labelled compound by fluorescence polarization assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 4103.64
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3cc(C(=O)NO)ccc3Cl)ccc2n(C)c1=O
InChIKey: LVDUGYSBGLMRET-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to BRPF1 (unknown origin) by Isothermal titration calorimetry
Measurement: Kd = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 421.86, ALogP 2.42, HBA 6, HBD 3, PSA 117.5, QED 0.44
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ncc(F)cc12
InChIKey: LLSJRAHSGMMPEM-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 340.41, ALogP 2.89, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): CN1CC[C@@H](c2c(OP(=O)(O)O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO
InChIKey: WLTRIWCDHOZNRP-OCCSQVGLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of N-terminal His6-tagged thrombin cleavage site-fused human CDK2 (M1 to L298 residues)/cyclin A2 (M1 to L432 residues) expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 549.82, ALogP 4.09, HBA 7, HBD 4, PSA 140.67, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccccc2Br)c2nonc12
InChIKey: IYCSWJNQVBZLCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in IFN-gamma-induced human MDA-MB-231 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate pretreated for 4 hrs followed substrate addition measured after 5 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 378.14, ALogP 3.14, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4cccnc4)C3)c(N)c12
InChIKey: QYYVNQGMKGXRCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.86, ALogP 2.25, HBA 7, HBD 2, PSA 97.03, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: ISMYNYFEVMBAEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2n1
InChIKey: OPVYLOUYHYOUFG-QXONSOMPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 455.49, ALogP 3.01, HBA 8, HBD 1, PSA 83.96, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2c[nH]nc2-c2nc(-c3ccc(CN4CCOCC4)cc3)c[nH]2)cc1
InChIKey: TVOOLZURINZODH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.52, ALogP 3.56, HBA 6, HBD 3, PSA 108.16, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCC)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: GBVRPEHKCBAZPS-ZZKNSMQJSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 551.66, ALogP 5.52, HBA 8, HBD 3, PSA 154.61, QED 0.05
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C(C1CC1)C1CC1)C2
InChIKey: CKTQJMYMYXFMRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.54, ALogP 5.74, HBA 3, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnccn2)c1OC
InChIKey: DUMJYMDYNVMOFO-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(C(C)C)cc4)cc23)c1F
InChIKey: SWPSTOAQVCWZJW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.56, ALogP 5.41, HBA 5, HBD 2, PSA 104.81, QED 0.32
Compound (SMILES): NC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: XPVOBCNBQALCIM-IRYVQKNVSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 324.73, ALogP -1.17, HBA 8, HBD 4, PSA 153.17, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(C(F)(F)F)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: HVYMVEPIIOBPLY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.41, ALogP 6.32, HBA 3, HBD 2, PSA 79.29, QED 0.34
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: UEILVRMESRWYEE-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 588.09, ALogP 3.76, HBA 9, HBD 1, PSA 131.03, QED 0.39
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC(F)(F)F)c12
InChIKey: FHEGAOAKVDINAK-WBVHZDCISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 619.53, ALogP 5.41, HBA 8, HBD 2, PSA 127.74, QED 0.29
Compound (SMILES): CC1(C)CCNC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: XCVZXRKYNHMCMU-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(C)cc12
InChIKey: WKOBYQUPHFBDOX-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.46, ALogP 3.66, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)c2c(O)cc(OCCCCN(CC)Cc3ccccc3OC)cc2O)cc1)Cc1ccccc1OC
InChIKey: XPYFRMBBCHEZMZ-DARPEHSRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 710.91, ALogP 8.37, HBA 9, HBD 2, PSA 100.93, QED 0.04
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NCc4ccc(C(=O)NO)cc4)cc3C2)c(O)cc1O
InChIKey: KIVKMXGBUKTUTP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in Sf21 cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorimetry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 4.11, HBA 6, HBD 5, PSA 122.13, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)ccc1O
InChIKey: JBGXUAJVCINONB-FNORWQNLSA-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 341.32, ALogP 2.56, HBA 6, HBD 2, PSA 101.9, QED 0.69
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cn2)N1CC(F)(F)F
InChIKey: CKYHDYFQPQGEOC-CMJOXMDJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 477.51, ALogP 4.14, HBA 5, HBD 1, PSA 57.28, QED 0.52
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CCN(C)CC3)c2n1
InChIKey: AKMHYAGNOVKYER-CQSZACIVSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 429.48, ALogP 2.98, HBA 6, HBD 1, PSA 69.01, QED 0.69
Compound (SMILES): CC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: NOHUKQCQXMPKSM-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 440.43, ALogP 3.82, HBA 7, HBD 1, PSA 132.68, QED 0.26
Compound (SMILES): C[C@]12CC[C@]3(C#N)c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: YKWOYKOKUVEVOU-VMXHOPILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length human ERalpha receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 297.4, ALogP 3.29, HBA 3, HBD 2, PSA 64.25, QED 0.77
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3ccccc3C2=O)c1)c1cccs1
InChIKey: HNBPLGZOUSBZKX-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.57, ALogP 4.57, HBA 5, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(C#N)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: LBRVGCBMQIZFJD-QHCPKHFHSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.6, ALogP 4.12, HBA 7, HBD 1, PSA 86.84, QED 0.45
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2)cc(F)c1OC
InChIKey: JCEWXHIMEBYYPB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP reporter measured after 7 to 9 hrs by HEKBIue reporter assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 484.6, ALogP 4.12, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1ccccc1
InChIKey: GBAGMPLFEAYLTM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 294.31, ALogP 1.9, HBA 5, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): Fc1cc(F)cc(COc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: OIBHJHBQKAMDOY-GQCTYLIASA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 363.37, ALogP 4.99, HBA 3, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCCn3cc(COn4nnc5ccccc54)nn3)cc2o1
InChIKey: PMRRYGVRWMAQQM-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 404.39, ALogP 1.84, HBA 10, HBD 0, PSA 110.09, QED 0.38
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2(CCc3ccccc32)CC1
InChIKey: DWFVJURPSPRRPG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 368.91, ALogP 4.65, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4ccccc34)[C@H]1N2C
InChIKey: AVLFPUHBJIXSIY-IBGZPJMESA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of human PDE6C (2-854 residues) expressed in Sf9 cells incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.39, ALogP 3.32, HBA 3, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: GJAJCTJPFQCGOS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 250.28, ALogP 2.18, HBA 5, HBD 3, PSA 82.45, QED 0.76
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(F)c4ncccc4c3)c2c1
InChIKey: DXKFAZQYMJDRSE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 320.33, ALogP 3.28, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1
InChIKey: AWYCHWICAWWJPC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 480.63, ALogP 4.29, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)ccc12
InChIKey: ZOFPYTOXNJKYQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.42, ALogP 7.28, HBA 4, HBD 2, PSA 63.25, QED 0.28
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)c2nnc(C)o2)cc1
InChIKey: WALKXIJLDRMJNF-KICWZURGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.54, ALogP 5.2, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(C(=O)N4CCNCC4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: OSBNRKPPJHLDGI-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 472.55, ALogP 3.1, HBA 9, HBD 2, PSA 117.41, QED 0.43
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCC(C)(C)N3CCOCC3)c(-c3ccccc3)n2)cc1
InChIKey: BJPPOTJAQZGVIA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin)
Measurement: IC50 = 954.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 434.54, ALogP 3.39, HBA 6, HBD 1, PSA 68.62, QED 0.62
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(C)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: FUCNPHQCFFQGOC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 393.45, ALogP 4.51, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: RVHAEPLNTRENOO-PQCQUMGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.6, ALogP 3.35, HBA 6, HBD 1, PSA 81.67, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)O[C@H]4CCOC4)CC3)nc12
InChIKey: JYLHWPPEKBIHBK-HNNXBMFYSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.44, ALogP 2.44, HBA 9, HBD 0, PSA 101.25, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)c(Br)c1
InChIKey: NCZAQWWGBIFNKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 445.23, ALogP -0.29, HBA 8, HBD 2, PSA 145.73, QED 0.56
Compound (SMILES): N#C/N=C1/SCCN1Cc1ccc(-c2cccc(F)c2)o1
InChIKey: NPRYTDAPKPDRJM-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.35, ALogP 3.47, HBA 4, HBD 0, PSA 52.53, QED 0.81
Compound (SMILES): C/C=C/C(=O)Nc1ccc(-c2ccnc(Nc3cnn(CCOC)c3)n2)cc1
InChIKey: IXUIIOUZDVEQII-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.44, ALogP 3.24, HBA 7, HBD 2, PSA 93.96, QED 0.58
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F
InChIKey: ASCKNJDMUVOKCW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 334.29, ALogP 3.23, HBA 3, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-SCROIHAFSA-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 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): COc1cccc(-c2n[nH]c(=O)o2)c1
InChIKey: STTWANCXBHRTPL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 192.17, ALogP 1.04, HBA 4, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](C)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: ZDYOGHURRMOUMQ-SQFOFMOFSA-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 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZACROJLPBYRGLT-MKDNDLFSSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.75, ALogP -0.91, HBA 8, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): C=CCN(C)Cc1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: XQDNTNIXFQRANK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.5, ALogP 5.6, HBA 4, HBD 1, PSA 57.7, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O
InChIKey: NXNPGZWKYRKQJN-OPIJFSDVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 520.06, ALogP 1.11, HBA 11, HBD 5, PSA 143.37, QED 0.26
Compound (SMILES): CC(C)Oc1cccc2c1C(=O)C(O)(O)C2=O
InChIKey: LVVHGEAEYBFUJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.22, ALogP 0.53, HBA 5, HBD 2, PSA 83.83, QED 0.58
Compound (SMILES): Cc1c(-c2ccccc2)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: FAPCTBUKFLTVJH-UHFFFAOYSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 432.54, ALogP 5.46, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CC(=O)N1CCN(CCOCc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: BCRJCZJYJXNRQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.33, ALogP 3.17, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): C[N+]1(Cc2cccc(/N=N/c3cccc(C[N+]4(C)CCCCC4)c3)c2)CCCCC1.[I-].[I-]
InChIKey: TXYMWXDLKZWBTN-JZYARHMISA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha4beta2 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.62, ALogP 6.36, HBA 2, HBD 0, PSA 24.72, QED 0.39
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CNCCO1
InChIKey: PHPWNBVMNTWSJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) using Biotin-KKKVSRSGLYRSPSMPENLNRPR peptide as substrate incubated for 30 mins in presence of ATP by dissociation-enhanced lanthanide fluorescent immunoassay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.39, ALogP 0.67, HBA 10, HBD 3, PSA 134.08, QED 0.62
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: WFIWVDVCNWOMQV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 440.24, ALogP 2.93, HBA 8, HBD 2, PSA 132.11, QED 0.62
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
InChIKey: NEBHHPFFBCTEBR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK G1202R mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 488.01, ALogP 4.45, HBA 8, HBD 3, PSA 105.24, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZPORSTJVOYJELF-OBEPUCOJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 4609.26
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: JGINBPKDFJSKCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.41, ALogP 4.3, HBA 2, HBD 3, PSA 78.43, QED 0.61