lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ATEBFGWCGSVURN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.57, ALogP 4.23, HBA 5, HBD 0, PSA 60.93, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(Cc4cc(=O)[nH]c5ccccc45)CC3)c2c1
InChIKey: PQCUTSKJJPRTSW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human D3 receptor expressed in commercial cell membranes
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 385.47, ALogP 4.31, HBA 3, HBD 2, PSA 61.12, QED 0.55
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(F)c(CC(C)C)cc2N1C(=O)c1ccnc(NC(N)=O)c1
InChIKey: NVMGBEWNMCNKHG-HNNXBMFYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.48, ALogP 2.45, HBA 5, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FAYLXRFSNUTGBH-CICAQOSTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 3060.61
Compound (SMILES): N#Cc1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1
InChIKey: IRPVXIPKBSUDAN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in insect cell microsomes in presence of NADPH-regenerating system after 15 to 45 mins by fluorescence probe substrate-based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 399.38, ALogP 3.64, HBA 5, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3cc(Nc4ccncn4)ncc3C(N)=O)CC2)nc1
InChIKey: LGSRWIXAYAGSJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 10 mins by Rb efflux assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 415.46, ALogP 2.06, HBA 9, HBD 3, PSA 145.74, QED 0.55
Compound (SMILES): CC(C)[C@H](N1C(=O)[C@@H](CC(=O)O)C[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C(C)C
InChIKey: GAFIQLCGUILWAZ-OLTCJGHMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 protein binding to MDM2 (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 540.51, ALogP 5.95, HBA 4, HBD 1, PSA 91.75, QED 0.45
Compound (SMILES): CCc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: RMJYSBLIVDSWHW-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 329.78, ALogP 3.32, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nnc4c3CN(C)CC4)ccc2Br)C1
InChIKey: OEWNORSXNDWQFL-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.42, ALogP 1.7, HBA 7, HBD 1, PSA 100.43, QED 0.68
Compound (SMILES): N#Cc1ccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)cc1
InChIKey: ZBMAGUSQXOMCTO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 358.42, ALogP 4.38, HBA 4, HBD 0, PSA 44.85, QED 0.68
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: KTORYSQYXAICTP-WLHGVMLRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 522.7, ALogP 2.69, HBA 9, HBD 3, PSA 111.88, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1cccs1
InChIKey: HIZSXQWTFRGKNG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 552.08, ALogP 5.87, HBA 8, HBD 2, PSA 118.37, QED 0.26
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GZXWPQPVPGTEQT-QFAOOUQCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1759.06
Compound (SMILES): CC(C)Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc([C@H](N)CO)c2)c1
InChIKey: RYXYOJVPYQZGGE-XMMPIXPASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 434.54, ALogP 4.37, HBA 5, HBD 4, PSA 104.81, QED 0.38
Compound (SMILES): Cn1cc(-c2cccc(C(=O)N[C@@H]3CCN(C#N)C3)c2F)cn1
InChIKey: MQAYVICWIVHQHM-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.34, ALogP 1.51, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CNC[C@@H](O)CN1CCc2c(cccc2OCc2ccc(-c3nccs3)cc2)C1
InChIKey: YOIPDYXMOWADRA-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLisa assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.56, ALogP 3.33, HBA 6, HBD 2, PSA 57.62, QED 0.6
Compound (SMILES): O=C1COc2ccc(C(=O)N3c4ccc(Cl)cc4C[C@@H]3CCO)cc2N1
InChIKey: RNFNFRANQNBNSW-AWEZNQCLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human progesterone receptor LBD by fluormone PL red-fluorescence polarization assay
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.81, ALogP 2.62, HBA 4, HBD 2, PSA 78.87, QED 0.87
Compound (SMILES): O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc3[nH]ccc3c2)C1=O
InChIKey: YPBBCOGVFKOTTG-FQEVSTJZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal MetAP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.83, ALogP 2.74, HBA 3, HBD 3, PSA 85.43, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1
InChIKey: VWPDJVRLHVUTDM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.51, ALogP 3.79, HBA 8, HBD 2, PSA 101.28, QED 0.37
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccc(N(C)C)cc2)cc1O)Cc1ccc(N(C)C)cc1
InChIKey: NRWUSPBIPBJDMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 660.9, ALogP 5.29, HBA 8, HBD 4, PSA 111.62, QED 0.1
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=N)N)C5)ncc3F)cc2n1C(C)C
InChIKey: CEIAWFVLEUQXHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 534.62, ALogP 3.98, HBA 8, HBD 3, PSA 124.87, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: MZLDHCSWGXPGJS-DQEYMECFSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of HGFA catalytic domain (unknown origin) preincubated for 30 mins followed by Boc-QLR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 4771 nM (pChEMBL 5.320000171661377)
Descriptors: MW 627.73, ALogP 3.01, HBA 8, HBD 6, PSA 202.38, QED 0.06
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2c(-c3ccccc3)c(=O)n3cc(F)ccc3c2-c2ccc(F)cc2)c1C#N
InChIKey: OACRRIRKPJAVFE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 1844 nM (pChEMBL 5.730000019073486)
Descriptors: MW 508.53, ALogP 5.64, HBA 7, HBD 2, PSA 109.1, QED 0.32
Compound (SMILES): C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C(C)(C)O)c(F)c3F)c2C)C1
InChIKey: HKYGGVCUSXGWRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 541.53, ALogP 3.71, HBA 7, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): O=c1c2ccccc2sn1NCc1ccccc1
InChIKey: WCFGJULPEWYMOV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL C201A mutant expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 256.33, ALogP 2.81, HBA 4, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): C[C@H](O)[C@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: PRWQQLFMBINSAW-NHYWBVRUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Hs-tagged TYK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.38, ALogP 1.25, HBA 6, HBD 4, PSA 112.88, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BSICDIBRXJYNPB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.6, ALogP 4.41, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SC[C@H]1c1ccccc1
InChIKey: BCDWEYSMCDBNJS-GAJHUEQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.52, ALogP 4.23, HBA 7, HBD 2, PSA 102.49, QED 0.56
Compound (SMILES): O=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1C1CCOCC1
InChIKey: NTFXSLRFNIPLJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 354.35, ALogP 1.92, HBA 7, HBD 1, PSA 90.1, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VRVNFWDNZGEBHE-CZVJXMOHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 3657.14
Compound (SMILES): CC(C)Cc1cc2c(cc1F)OC[C@H](CS(N)(=O)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NREZDYQUMMSPNC-OAHLLOKOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 477.51, ALogP 2.05, HBA 6, HBD 2, PSA 128.03, QED 0.68
Compound (SMILES): CC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)c4ccccc4)CC32)nn1-c1ccccc1
InChIKey: AJDSKTXYDMITDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by whole cell patch clamp method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.56, ALogP 3.71, HBA 4, HBD 1, PSA 67.23, QED 0.61
Compound (SMILES): Fc1ccc2c(c1)C1=NCCCN1C(=S)S2
InChIKey: ONKSFHXYNMMECZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1OC(=O)N(C)C
InChIKey: IDIAOYLIGRSJIR-IXCJQBJRSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 744.74, ALogP 4.22, HBA 10, HBD 4, PSA 214.25, QED 0.04
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1
InChIKey: LXSODRTWQNWTOG-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using D31-POPC-HDL as substrate incubated for 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.46, ALogP 1.87, HBA 8, HBD 2, PSA 141.07, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)/N=N/c2ccc(F)cc2)CC1
InChIKey: OTKMHDVPFOECAQ-WCWDXBQESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.44, ALogP 3.45, HBA 5, HBD 1, PSA 69.53, QED 0.77
Compound (SMILES): Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)(F)F)n1
InChIKey: VAHNFOCNMLUUOJ-HZPDHXFCSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.45, ALogP 4.46, HBA 5, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): O=C(C1CCN(C(=O)C(F)(F)F)CC1)N1N=CCC1c1ccccc1
InChIKey: IIVRDQFOCAQQAZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.34, ALogP 2.75, HBA 3, HBD 0, PSA 52.98, QED 0.82
Compound (SMILES): C[C@H](NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)C(N)=O
InChIKey: SSIABNCMWUTBHR-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 529.55, ALogP 1.19, HBA 10, HBD 2, PSA 144.39, QED 0.46
Compound (SMILES): COC1O[C@]2(CC[C@H](N(C)CC3CCCCC3)CC2)c2ccccc21
InChIKey: UPNXBNHFBWGINS-NULPYHFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.51, ALogP 5.01, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2O[C@@H](c3ccccc3)O[C@H]21
InChIKey: BCGDNNLMSKVHGV-ZQNBMKNCSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UR32
Assay: Antagonist activity at P2X3R in mouse TG sensory neurons assessed as inhibition of P2X3R agonist alpha,beta-meATP-induced current at -65 mV holding potential by whole cell voltage clamp method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 595.29, ALogP 1.13, HBA 14, HBD 5, PSA 257.13, QED 0.22
Compound (SMILES): Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIKey: DDCNGNDFKHLAQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to His-tagged PPARalpha LBD (unknown origin) expressed in Escherichia coli Rosetta (DE3) at 25 degree C by isothermal titration calorimetry
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.4, ALogP 5.02, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: LBPJOXVWKUHDNV-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.47, ALogP 5.2, HBA 5, HBD 2, PSA 97.11, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O
InChIKey: KIILUOSGHLGYRG-DLBZAZTESA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Binding affinity to Trypanosoma brucei PDEB1 assessed as dissociation constant treated for 60 secs measured for 300 secs by SPR assay
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.43, ALogP 2.07, HBA 4, HBD 1, PSA 84.99, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
InChIKey: BVMQCPNVMDVRQM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.32, ALogP 3.8, HBA 5, HBD 3, PSA 108.89, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)nc3OC)ccc2N2CCCCC2)ccc1C
InChIKey: PTEDRHAOUDENOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells using H-Gly-Phe-AFC as substrate preincubated for 4 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 557.7, ALogP 5.2, HBA 9, HBD 2, PSA 95.09, QED 0.34
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(SC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KSHPIANNCSKMIT-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 557.65, ALogP 8.11, HBA 4, HBD 1, PSA 32.7, QED 0.22
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: SMABWKWHQKFGDR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.44, ALogP 3.05, HBA 4, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCNC(=N)Nc3ccc4[nH]c5c(c4c3)C[C@@]3(O)[C@H]4Cc6ccc(O)c7c6[C@@]3(CCN4CC3CC3)[C@H]5O7)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: KMHDVSRYNVXPOH-KMTFMGQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from recombinant human MOR transiently expressed in HEK293 cell membranes measured after 60 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1153.44
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1S(N)(=O)=O
InChIKey: TYYHCWPLTLATBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 2.36, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): Cc1nccc(Nc2cc(NC3CCN(c4ccc(C#N)cc4)CC3)c(C(N)=O)cn2)n1
InChIKey: DIAXGSXBDZNLPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 10 mins by Rb efflux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.5, ALogP 2.98, HBA 8, HBD 3, PSA 132.85, QED 0.55
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCc4cc(C)n(C)n4)cc3[nH]c2=O)ccc1C#N
InChIKey: XHFLRLFPWAYZQN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 463.93, ALogP 4.29, HBA 7, HBD 2, PSA 104.96, QED 0.42
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(F)c4c(=O)n3-c3ccccc3)c12
InChIKey: JLOBDTCNOFGFPB-SFHVURJKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 457.47, ALogP 3.44, HBA 8, HBD 1, PSA 101.18, QED 0.42
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1OC(C)=O
InChIKey: WVJKCOYSJBQHJR-FQLPYIGMSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 824.79, ALogP 3, HBA 13, HBD 6, PSA 294.48, QED 0.02
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCc1nnn[nH]1
InChIKey: WPXFMWNESIFCEA-VURMDHGXSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.52, ALogP 2.45, HBA 5, HBD 3, PSA 112.66, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc1OC
InChIKey: QPEGLQNCUNZLHA-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 474.56, ALogP 3.85, HBA 6, HBD 2, PSA 88.71, QED 0.38
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O
InChIKey: XJRUWGFZGQNPPD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.5, ALogP 2.93, HBA 6, HBD 1, PSA 85.15, QED 0.49
Compound (SMILES): CCN(C(=O)c1ccc(-c2cnn(C)c2)c(F)c1)[C@@H]1CCN(C#N)C1
InChIKey: OGQFBZBTRWAMFW-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.39, ALogP 2.24, HBA 5, HBD 0, PSA 65.16, QED 0.8
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
InChIKey: CLBOINXYHCGVSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His6-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf21 cells using STK as substrate by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.26
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)CC2)c1
InChIKey: HIZJLJKRIIOELO-YEPDHIAXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells assessed as induction of Galphaq-mediated IP1 accumulation after 90 mins HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.56, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): O=C(NCc1ccccn1)c1coc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: JDDJEPIZDNCRPY-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 376.42, ALogP 2.21, HBA 6, HBD 3, PSA 108.73, QED 0.41
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@H]2OC3(CCCCC3)O[C@H]21
InChIKey: AKBRTCIGLUNYMV-ORWCUUFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UR32
Assay: Antagonist activity at P2X3R in mouse TG sensory neurons assessed as inhibition of P2X3R agonist alpha,beta-meATP-induced current at -65 mV holding potential by whole cell voltage clamp method
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 585.34, ALogP 1.2, HBA 13, HBD 5, PSA 247.9, QED 0.27
Compound (SMILES): O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(O)CCS(=O)(=O)CC1
InChIKey: ONXFNBOZJKXCNC-ZJSXRUAMSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 675.62, ALogP 4.27, HBA 6, HBD 1, PSA 108.82, QED 0.38
Compound (SMILES): Clc1ccccc1Cc1cc2c(nn1)CCNCC2
InChIKey: BLIFDCIRZMVZIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.77, ALogP 2.41, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIKey: CBEDFJLNGRMUQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 320.47, ALogP 5.3, HBA 3, HBD 0, PSA 43.37, QED 0.34
Compound (SMILES): CC1OC2(CCN(CCc3cccc(C#N)c3)CC2)CN(c2ccccc2)C1=O
InChIKey: ORXZYLUNARJXOL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.5, ALogP 3.39, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): O=c1c(Cc2cccc(Cl)c2)c(C2CC2)[nH]c2ncnn12
InChIKey: OTRWOBVXEPACEI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 300.75, ALogP 2.54, HBA 4, HBD 1, PSA 63.05, QED 0.81
Compound (SMILES): O=C(NO)[C@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: RLDMWDXYWMJUAA-DNVJHFABSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP -0.03, HBA 7, HBD 4, PSA 122.57, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cc4ccccc4o3)ccnc2c1O
InChIKey: BDFCSPQYHXGQSV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha in human SW620 organoids transfected with VimPro-GFP reporter assessed as reversion of epithelial-mesenchymal transition by measuring reduction in vimentin expression after 72 hrs by Hoechst 33342 staining based GFP reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.33, ALogP 4.31, HBA 4, HBD 2, PSA 75.36, QED 0.54
Compound (SMILES): C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3)c2C)C1
InChIKey: CJYDJVBGUFMOCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 487.54, ALogP 4.08, HBA 6, HBD 2, PSA 110.44, QED 0.49
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cn(CCF)nn2)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: QGINONNTZRVLHI-SONWIMMPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 523.48, ALogP 3.83, HBA 6, HBD 0, PSA 57.5, QED 0.55
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1cc(F)c(F)c(F)c1
InChIKey: VPVGGXRVWGBGDZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 using S-mephenytoin as substrate by LC/MS/MS analysis
Measurement: IC50 = 23060 nM (pChEMBL 4.639999866485596)
Descriptors: MW 447.41, ALogP 2.22, HBA 5, HBD 3, PSA 112.73, QED 0.38
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1
InChIKey: PIEOUSVKYUIHRE-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human liver CatB using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.39, ALogP 2.2, HBA 3, HBD 2, PSA 81.99, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): CCC(CC)CN(CCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIKey: ONSXQIYRWWZPKH-NUNAXRQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 429.61, ALogP 3.14, HBA 4, HBD 2, PSA 86.87, QED 0.57
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: PQRMDMJWWOSHRS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.58, ALogP 1.07, HBA 10, HBD 3, PSA 134.42, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: NQZFOQKCRQNNOG-PLIBUMBPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 3808.26
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QUFIXMHHYPGTGH-AUEPDCJTSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 448.93, ALogP 2.11, HBA 5, HBD 2, PSA 121.93, QED 0.54
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCCNc2nc3ccccc3[nH]2)n1
InChIKey: UUPYLRCFRJWIGO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 410.48, ALogP 3.53, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): NCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIKey: PFZUWUXKQPRWAL-NOLJZWGESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.26
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: HMSLSXXEPMULCB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 181.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 863.92, ALogP 8.31, HBA 14, HBD 0, PSA 163.58, QED 0.05
Compound (SMILES): Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(C)c2c1
InChIKey: GITNDHUJOBXSCE-AATRIKPKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 32850 nM (pChEMBL 4.480000019073486)
Descriptors: MW 497.56, ALogP 3.78, HBA 8, HBD 3, PSA 135.07, QED 0.3
Compound (SMILES): C#CCN(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: UGMXVKWXOFIULK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 530.63, ALogP 4.72, HBA 8, HBD 1, PSA 75, QED 0.33