lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(C)ccc32)nc1N
InChIKey: RKNLFBPYQJRCGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.46, ALogP 3.22, HBA 8, HBD 2, PSA 125.18, QED 0.5
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1F
InChIKey: GSGHPTZMPYTVQJ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.33, ALogP 2.71, HBA 6, HBD 1, PSA 86.11, QED 0.65
Compound (SMILES): COc1ccccc1CN1C2CCC1CC(NC(=O)c1ccc3ccccc3c1)C2
InChIKey: FXOIOAMUXOSCPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 400.52, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc([N+](=O)[O-])c1O
InChIKey: WGOSUCBDSBBZEL-GHXNOFRVSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.3, ALogP 2.49, HBA 8, HBD 1, PSA 125.2, QED 0.29
Compound (SMILES): C=CC(=O)N1CCCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: WKAATRCINOZBFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 470.53, ALogP 3.9, HBA 7, HBD 2, PSA 119.13, QED 0.43
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2[N+](=O)[O-])c1)c1ccccc1
InChIKey: IBFKHWNAYQCWQD-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): COc1ccccc1/C=N/Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIKey: SXQCPVRAMAXZOY-YBFXNURJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.49, ALogP 3.67, HBA 7, HBD 1, PSA 80.65, QED 0.52
Compound (SMILES): CSc1cc(C(=O)N2CCc3ccccc32)cc(C#N)c1O
InChIKey: VDEQYVRGNYQXNY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.38, ALogP 3.19, HBA 4, HBD 1, PSA 64.33, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JXWWZNPMQPMYET-GHVJQWSNSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Reversal of MRP2-mediated multidrug resistance in human KBV cells assessed as cisplatin IC50 at 5 uM after 72 hrs in presence of cisplatin by MTT assay (Rvb = 4902.89 +/- 130.33 nM)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 708.06, ALogP 7.91, HBA 8, HBD 3, PSA 114.32, QED 0.22
Compound (SMILES): CCN(CC)C(=O)CN(Cc1ccc(OC(C)C)cc1)c1cc(C)cc(C)c1
InChIKey: MLLYPZSMXZCRCI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.97, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): O=C(CCc1nc2ccccc2[nH]c1=O)NCC(=O)N1CCN(C(=O)Nc2ccc3c(c2)C(=O)CCC3)CC1
InChIKey: KRPNYTHFLXDUER-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal FLAG-tagged and C-terminal strep-tagged human PARP10 (805 to 1025 residues) expressed in baculovirus infected Sf9 cells assessed as reduction in NAD+-dependent ADP ribosylation using histone as substrate incubated for 1 hr in presence of biotinylated NAD+ and activated DNA by chemiluminescence based microplate reader assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 530.59, ALogP 1.87, HBA 6, HBD 3, PSA 144.57, QED 0.44
Compound (SMILES): Cc1c(Cc2ccc(-c3ccc(F)cc3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: JMPUZXRQUXOGNK-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 544.62, ALogP 4.44, HBA 6, HBD 2, PSA 106, QED 0.3
Compound (SMILES): Clc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: WTWYZVLQGXCINR-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 298.82, ALogP 4.03, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(Cc3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: RSFRSNCQWUUVAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.06, ALogP 6.7, HBA 3, HBD 1, PSA 15.27, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NCCOC(=O)SCc1ccccc1
InChIKey: WSNCMNMTJKXNHP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.4, ALogP 3.58, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc3cc(-c4cncc(NC5CCN(C)CC5)n4)ncc3cn2)cn1
InChIKey: IJMDAXVRRANTBQ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 471.57, ALogP 3.62, HBA 9, HBD 2, PSA 113.75, QED 0.44
Compound (SMILES): C[C@H](O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BDAPTFBNJVNHOV-STQMWFEESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.43, ALogP 2.84, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1
InChIKey: YAIWQMXHIQDCFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgammaDEF receptor expressed in african green monkey COS7 cells transfected with pGal5-TK-pGL3/pRenilla-CMV assessed as intrinsic activity measured after 39 hrs by dual luciferase reporter assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 513.65, ALogP 6.67, HBA 5, HBD 1, PSA 78.73, QED 0.26
Compound (SMILES): COc1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1
InChIKey: PZNVMWMYEMJHKB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells co-transfected with BSEP plasmid assessed as receptor transactivation after 24 hrs by BSEP-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.53, ALogP 6.34, HBA 6, HBD 1, PSA 86.06, QED 0.37
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCN(CCc2ccccc2)CC1
InChIKey: WNBOTKANJUIEOD-LJAQVGFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 474.69, ALogP 4.93, HBA 3, HBD 3, PSA 60.16, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: YHDQKRLQEYIZTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 667.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 458.52, ALogP 0.91, HBA 7, HBD 4, PSA 165.92, QED 0.43
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(F)cc1
InChIKey: OXMBEXXWWXTOCD-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 585.69, ALogP 4.55, HBA 10, HBD 2, PSA 113.33, QED 0.31
Compound (SMILES): CCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIKey: CVLQXGDFJBICRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 361.4, ALogP 5.09, HBA 5, HBD 0, PSA 70.19, QED 0.35
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: JCEFHFGLYRFDSK-NWDGAFQWSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.38, ALogP 2.65, HBA 6, HBD 4, PSA 109.65, QED 0.54
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1ccccn1
InChIKey: QUFDVUSZATXFHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.43, ALogP 2.43, HBA 7, HBD 2, PSA 90.88, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3cc4ccccc4cn3)C2)cc1
InChIKey: CKXQPVNWDKKSSJ-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (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 <= 100 nM (pChEMBL 7)
Descriptors: MW 386.45, ALogP 3.69, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: MZFRJYPXRKKHGW-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.53, ALogP 5.34, HBA 5, HBD 3, PSA 95.17, QED 0.32
Compound (SMILES): CCCCOC(=O)CC1c2ccc(Cl)c(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VPICFOPHFKLTCU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 503.93, ALogP 5.29, HBA 5, HBD 0, PSA 80.75, QED 0.4
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C)nc12
InChIKey: IWAMHIHVZUDZJR-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 415.5, ALogP 3.25, HBA 8, HBD 2, PSA 87.45, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3ncc(C(F)(F)C(F)(F)F)cc23)COc2ccccc21
InChIKey: HLKYPDFKNBXFTE-NSHDSACASA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.34, ALogP 2.77, HBA 5, HBD 2, PSA 100.21, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: DPFIDNONOGWPFB-DOMZDNENSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Inhibition of syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 750.85, ALogP -2.74, HBA 11, HBD 11, PSA 321.47, QED 0.06
Compound (SMILES): N#Cc1cc(C(=O)N2CS(=O)(=O)c3ccccc32)cc(Cl)c1O
InChIKey: QHUSRJSYQNJEFQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.77, ALogP 2.31, HBA 5, HBD 1, PSA 98.47, QED 0.85
Compound (SMILES): N#Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: LUWMNXZGQKQPGP-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): Cc1c(Cc2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1C
InChIKey: ZEGCGQKAJATODU-YRIDSSQKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.48, ALogP 0.29, HBA 9, HBD 4, PSA 126.43, QED 0.5
Compound (SMILES): NS(=O)(=O)N1CCC2(CC1)C(COc1noc(-c3ccccc3)n1)C2(F)F
InChIKey: ZJCJJUZLHDLGBL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of recombinant human AChR alpha7 expressed in HEK cells co-expressing RIC-3 at -60 mV holding potential treated for 58 sec followed by acetylcholine applied for 1 sec measured potentiation effect by automated patch clamp electrophysiological method
Measurement: EC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 400.41, ALogP 1.67, HBA 6, HBD 1, PSA 111.55, QED 0.82
Compound (SMILES): CC(C)=CCn1cc(C#N)c2cc(-c3noc(=O)[nH]3)ccc21
InChIKey: VQEKDQCPBLWLTA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 294.31, ALogP 2.82, HBA 5, HBD 1, PSA 87.61, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YSOMEPNRURTMFY-UDQAZMFFSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-COV2 S-RBD binding to human ACE2 by ITC assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 3607.9
Compound (SMILES): CCc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C
InChIKey: VPTABURBHBIBLY-RGEXLXHISA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.55, ALogP 3.76, HBA 3, HBD 3, PSA 77.23, QED 0.58
Compound (SMILES): Cc1ccc(-c2cnc(N3CCC(N)CC3)nc2-c2ccc(C#N)cc2)cc1
InChIKey: OGEVZUHIPGWVBV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of cell differentiation by measuring CD11b expression incubated for 96 hrs by FACS assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.47, ALogP 3.92, HBA 5, HBD 1, PSA 78.83, QED 0.76
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccccc5C(F)(F)F)cc4)C3)C[C@H]2N1
InChIKey: ZWHPJQRIDUDSRC-RTWAWAEBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-AG as substrate incubated for 15 mins followed by substrate addition and measured after 30 mins by mass spectrophotometry
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 459.47, ALogP 3.48, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): COc1cc(NCc2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)O
InChIKey: LRYKPGZAAPBVEV-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 551.64, ALogP 5.27, HBA 7, HBD 4, PSA 123.84, QED 0.18
Compound (SMILES): COC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(Br)n(C)nc4c3=O)CC2)c(Cl)c1
InChIKey: SCXFEDGKAYSQJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 156.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.78, ALogP 2.36, HBA 9, HBD 1, PSA 102.48, QED 0.54
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)CC1
InChIKey: MKBPCLTZOCPHFN-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.66, ALogP 5.21, HBA 6, HBD 3, PSA 88.76, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(C(F)(F)F)c(Cl)c1
InChIKey: WQPVOEBIJVEYBN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.71, ALogP 3.71, HBA 5, HBD 0, PSA 64.85, QED 0.51
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: JRPMYCWPKZDCHR-RJEWGMQKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1238.5
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(c2cc3cccc(F)c3[nH]c2=O)CC1
InChIKey: UURYPVBRRAPKHX-SFHVURJKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 604, ALogP 5.06, HBA 4, HBD 2, PSA 102.16, QED 0.32
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2Cl)c1
InChIKey: CEHOGXSUVFDCRA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 527.41, ALogP 5.03, HBA 7, HBD 2, PSA 99.69, QED 0.42
Compound (SMILES): Cn1c(=O)oc2cc(NC(=O)CCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: WDDCZKAGXKFJMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 408.5, ALogP 2.67, HBA 6, HBD 1, PSA 70.72, QED 0.65
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1cccc(F)c1C#N
InChIKey: MHIPKUOJRNJREY-SEGUFLMXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 436.49, ALogP 6.65, HBA 2, HBD 2, PSA 76.88, QED 0.26
Compound (SMILES): O=C(O)CNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: FYUWBHIHISXZDP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 274.32, ALogP 1.87, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1
InChIKey: IJBADPPJESRBFD-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 609.69, ALogP 5.76, HBA 6, HBD 4, PSA 145.52, QED 0.17
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(Cl)cc1
InChIKey: QVKHWNWSQKDMPD-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 331.76, ALogP 1.42, HBA 6, HBD 1, PSA 81.29, QED 0.78
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](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](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](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DPLURWHCSJYEFD-ADNRWIEGSA-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 60 mins by HTRF assay
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 3890.32
Compound (SMILES): CCOC(=O)c1ccc(C(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc1
InChIKey: ACRJLRFSMBLFGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 7478.5 nM (pChEMBL 5.130000114440918)
Descriptors: MW 494.51, ALogP 3.56, HBA 9, HBD 2, PSA 133.61, QED 0.34
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: PMGILXYSTQQUHV-INIZCTEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.46, ALogP 2.86, HBA 10, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1
InChIKey: SRRHMJFNPOAJHK-HJOGWXRNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 620.77, ALogP 2.33, HBA 8, HBD 4, PSA 172.91, QED 0.21
Compound (SMILES): Cc1cc(Nc2cccc([N+](=O)[O-])c2)nc(-c2ccccc2)n1
InChIKey: JNYVFHQRPSTOAE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 306.33, ALogP 4.1, HBA 5, HBD 1, PSA 80.95, QED 0.58
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)ncc1F
InChIKey: LHXPKQBNRWZDLD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 521.52, ALogP 4.23, HBA 9, HBD 1, PSA 100.8, QED 0.3
Compound (SMILES): COc1ccc(CCC[C@H](NC(C)=O)C(=O)N[C@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NO)cc1
InChIKey: YWKIOJCJCRVPEA-FRXPANAUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 588.71, ALogP 2.87, HBA 6, HBD 5, PSA 145.86, QED 0.13
Compound (SMILES): C#CCn1c(=O)c(OCc2ccc(C(=O)NO)cc2)c(-c2ccccc2)c2ccccc21
InChIKey: ASUSNDQLHGKBEM-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 Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 424.46, ALogP 4, HBA 5, HBD 2, PSA 80.56, QED 0.28
Compound (SMILES): CN1C(=O)CCc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc21
InChIKey: ZYCUCTBAIQPDKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.42, ALogP 3.49, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1COc1cc(Cl)c2cc(CC(=O)O)sc2c1Cl
InChIKey: RWBDAOBCFDZDSF-UHFFFAOYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of mouse GOAT expressed in baculovirus infected sf9 insect cell microsomes using biotinylated des-acyl ghrelin and octanoyl-CoA -CoA as substrate incubated for 15 mins by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 450.26, ALogP 6.14, HBA 4, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: AVRAKAQFPAWPGA-WEVVVXLNSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 534.62, ALogP 3.96, HBA 7, HBD 2, PSA 111.52, QED 0.31
Compound (SMILES): CCn1c(C(N)=O)c(Cl)c2c1-c1ccncc1OC21CCCCC1
InChIKey: ONHQIVOXCQMDSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 345.83, ALogP 3.87, HBA 4, HBD 1, PSA 70.14, QED 0.9
Compound (SMILES): NC1=NNC(=O)/C1=C1/C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: ICMKDWZSHULUDA-CCEZHUSRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 352.78, ALogP 2.04, HBA 4, HBD 2, PSA 87.79, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2n[nH]c3cc(-c4cc(OC)cc(OC)c4)ccc23)c1
InChIKey: VRLARABZDFRCSU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 442.48, ALogP 4.62, HBA 5, HBD 3, PSA 105.34, QED 0.36
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(F)cc2Cl)n1
InChIKey: DOZHWRXRWJVMNP-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.85, ALogP 3.02, HBA 5, HBD 1, PSA 86.09, QED 0.77
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3ccccc3)c2)c1
InChIKey: JIVWBKWLALSJBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 525.63, ALogP 5.2, HBA 6, HBD 3, PSA 109, QED 0.22
Compound (SMILES): C[C@@H]1CN(c2cc(F)c(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: PSBPDXHWUFGPDI-BTKHOAOZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 561.66, ALogP 2.54, HBA 8, HBD 2, PSA 115.73, QED 0.57
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2C)n1
InChIKey: JPYZORRFLBPUOU-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449.46, ALogP 2.02, HBA 5, HBD 2, PSA 107.63, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: GRGVVCWSRFWQPT-LFEHRRMXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 3070.71
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LJGVIBGMVBHDRV-BQBSFLCNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1162.4
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1CCCCNCc1ccccc1
InChIKey: SYPYEZVJGSDHKM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.5, ALogP 4.31, HBA 4, HBD 1, PSA 43.26, QED 0.54
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1ccc(C#N)cc1
InChIKey: VVKHMXSFMUAKQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.51, ALogP 3.4, HBA 5, HBD 3, PSA 96.84, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)c1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCOC2
InChIKey: NWQSLHBVUCLNLF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (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 427.53, ALogP 5.02, HBA 4, HBD 3, PSA 62.39, QED 0.51
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N[C@@H](C)COC(F)(F)F)CC3)nc12
InChIKey: UQQUABVWYAPTIQ-JTQLQIEISA-N
Target: UDP-glucuronosyltransferase 2B17 (SINGLE PROTEIN), Homo sapiens
UniProt: O75795
Assay: Inhibition of UGT2B17 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.48, ALogP 4.29, HBA 7, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): COc1ccc(C(NC(=O)c2cnc(-n3cccn3)nc2O)c2ccc(OC)cc2)cc1
InChIKey: USZAFFTYZMCNKA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 431.45, ALogP 2.9, HBA 8, HBD 2, PSA 111.39, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: BJJLPBXVKCFYLZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.33, ALogP 1.97, HBA 5, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: HSKSOLAQHJHQHZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.32, ALogP 1.77, HBA 5, HBD 2, PSA 84.89, QED 0.6
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(F)cc2/C1=N\OCCN1CCOCC1
InChIKey: CZBRQBMKPGPEKP-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 426.42, ALogP 2.81, HBA 6, HBD 2, PSA 75.19, QED 0.45
Compound (SMILES): COc1ccc(Oc2ccc(N3CC(=O)N([C@@H](CC4CCN(C(=O)C(C)C)CC4)c4nc5ccc(C)cc5n4C4CC4)C3=O)cc2)cc1
InChIKey: OFFSVVQQYMRBBV-UMSFTDKQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide recruitment by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 649.79, ALogP 7.28, HBA 7, HBD 0, PSA 97.21, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2cc3ccccc3s2)cc1
InChIKey: WQYDAOYIYVNTGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 399.45, ALogP 3.1, HBA 6, HBD 2, PSA 115.28, QED 0.55
Compound (SMILES): COC(=O)N(CC(C)(C)N)C1(c2ccc(F)c(OC(F)(F)F)c2)CC1
InChIKey: HIZJBUTWUNKQMQ-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Kca3.1 in human erythrocytes
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 364.34, ALogP 3.52, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): O=C(O)CNc1nc(N2CCNC(=O)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: MBXVQEJWDHFBBW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 425.47, ALogP 1.98, HBA 7, HBD 4, PSA 123.66, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)c1
InChIKey: TYWGXMNDSKNDNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 358.4, ALogP 3.47, HBA 5, HBD 1, PSA 70.73, QED 0.61
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cccnc1
InChIKey: MYJRBUXNNWOXGF-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 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 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.59, ALogP 6.06, HBA 5, HBD 2, PSA 80.32, QED 0.28
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(-c2c(-c3nc[nH]n3)sc(N3CCOCC3)c2C#N)cc1
InChIKey: YBTGELINQGMEFX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 499.6, ALogP 5.17, HBA 7, HBD 3, PSA 118.96, QED 0.35
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(-c2ccccc2)nn1
InChIKey: YBJGVFATVAILGR-YWBWYGPRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.54, ALogP 4.72, HBA 5, HBD 2, PSA 71.17, QED 0.64
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: FDCSXRQGKLTRAC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 525.41, ALogP 5.32, HBA 8, HBD 2, PSA 111.67, QED 0.37