lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CCCNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: SVOOHNFGZOXACR-ACNCGDMISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 345.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 557.66, ALogP 4.57, HBA 8, HBD 3, PSA 138.44, QED 0.22
Compound (SMILES): CNCCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: DXFIYDKEQHUSTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 381.48, ALogP 5.3, HBA 3, HBD 3, PSA 61.43, QED 0.35
Compound (SMILES): COC(Cc1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12)OC
InChIKey: DOGQFSIYZSBGIT-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 579.1, ALogP 3.88, HBA 6, HBD 5, PSA 141.22, QED 0.05
Compound (SMILES): COc1ccc(Oc2sc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)cc1
InChIKey: FVHFZYFVRZFQGR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 24481 nM (pChEMBL 4.610000133514404)
Descriptors: MW 383.43, ALogP 4.81, HBA 5, HBD 2, PSA 84.86, QED 0.64
Compound (SMILES): CCOP(=O)(CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)OCC
InChIKey: JSBDBKWVBGKBPM-INIZCTEOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells assessed as inhibition of WKYMVM-induced calcium mobilization
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 478.32, ALogP 4.33, HBA 5, HBD 3, PSA 105.76, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)C
InChIKey: CWKDDAOPKIZYJK-JLLPCOHGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 494.59, ALogP 0.99, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: JJSDTZJXXLQYST-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 998.4 nM (pChEMBL 6)
Descriptors: MW 475.6, ALogP 4.98, HBA 7, HBD 2, PSA 114.95, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
InChIKey: GUSSBWVQQRBHQV-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 532.67, ALogP 5.11, HBA 8, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OCCCCN2
InChIKey: MTMTZXWAMWDDLQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.43, ALogP 2.53, HBA 7, HBD 4, PSA 114.19, QED 0.61
Compound (SMILES): CN(C)C(=O)Cc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
InChIKey: WVFRRUVTGFBQIP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.81, ALogP 4.29, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(CN2CCCC2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: NXPJUFDUWTXEQC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 874.08, ALogP 8.93, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCCOc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: SNNSCZZVCBUVEZ-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.39, ALogP 3.32, HBA 5, HBD 0, PSA 50.03, QED 0.65
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(C)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: SUAPNVRQFMEDTQ-VAEGFVRCSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 473.55, ALogP 2.92, HBA 7, HBD 0, PSA 116.05, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1CCOCC1
InChIKey: LILPPPVMWKQCAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 480.52, ALogP 1.66, HBA 8, HBD 1, PSA 128.31, QED 0.64
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: ULLWFQAIKLJZRX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.43, ALogP 3.16, HBA 5, HBD 2, PSA 82.17, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@H]1CCC(=O)N1CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: BQHNOSUNTGCFNQ-KJJMTIBFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.64, ALogP 1.91, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: CSWZZXFOKXSAGC-PJKHOWMESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 608.56, ALogP 5.57, HBA 5, HBD 3, PSA 113.96, QED 0.27
Compound (SMILES): O=C(O)CNCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: JJEHJIBANLWWGL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 308.34, ALogP 3.18, HBA 4, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: UXFJXGAOBSJSCC-QGZVFWFLSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.56, ALogP 4.04, HBA 7, HBD 1, PSA 93.11, QED 0.42
Compound (SMILES): NCCCc1cnc2c(-c3cccc(Cl)c3Cl)c[nH]c2c1
InChIKey: KUEONYYDILYQIB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.22, ALogP 4.43, HBA 2, HBD 2, PSA 54.7, QED 0.75
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)cc21
InChIKey: GACRMXXMOQCQSI-UHFFFAOYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Inhibition of P2Y4R (unknown origin) expressed in HEK293 cells assessed as decrease in IP3 production
Measurement: IC50 = 13040 nM (pChEMBL 4.880000114440918)
Descriptors: MW 523.76, ALogP 5.22, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCNCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: FXQFTPSVUXYSCW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 580.87, ALogP 8.95, HBA 5, HBD 4, PSA 91.65, QED 0.07
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cn1
InChIKey: KDZMIZXYYSSKGP-XHNVNVPESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 61.33 nM (pChEMBL 7.210000038146973)
Descriptors: MW 557.59, ALogP 4.81, HBA 9, HBD 2, PSA 131.46, QED 0.28
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: NGXVQQDDOXHWSX-CUVVAGTFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 33.96 nM (pChEMBL 7.46999979019165)
Descriptors: MW 556.6, ALogP 5.41, HBA 8, HBD 2, PSA 118.57, QED 0.27
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(N2CCOCC2)c1
InChIKey: QWTRZPZIWOHQAB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 49.46 nM (pChEMBL 7.309999942779541)
Descriptors: MW 419.45, ALogP 2.14, HBA 9, HBD 2, PSA 124.33, QED 0.5
Compound (SMILES): O=c1cc(C(F)F)[nH]c2cc(C(F)(F)F)nn12
InChIKey: CIOFITXIHPBADY-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.13, ALogP 1.98, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCC1)C1CCCC1)C(N)=O
InChIKey: KMRCOHPLCLHPCZ-IBXNHAGDSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 763.85, ALogP -1.63, HBA 11, HBD 8, PSA 298.36, QED 0.04
Compound (SMILES): Clc1cccc(Br)c1CSc1nnc(-c2cnccn2)o1
InChIKey: CXVQKWHKHCQNQC-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 383.66, ALogP 4.23, HBA 6, HBD 0, PSA 64.7, QED 0.63
Compound (SMILES): O=C(CCC1CCCCC1)NOC(=O)OCc1ccccc1
InChIKey: SLIMXUDAVNTPNG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.37, ALogP 3.73, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): Cc1ccc(C2CC(=O)C(=CNCCN3CCOCC3)C(=O)C2)cc1
InChIKey: ISATZAKHZRYAQT-JXAWBTAJSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.44, ALogP 1.82, HBA 5, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): CC(C)C(Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)O
InChIKey: CKBRLPQGCRDCRR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 335.4, ALogP 4.91, HBA 3, HBD 1, PSA 63.33, QED 0.7
Compound (SMILES): Cn1nnc2ccc(-c3cc4[nH]nc(C5CC5)c4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: GRFWGEYWCZWTLA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 448.43, ALogP 4.14, HBA 7, HBD 1, PSA 90.62, QED 0.44
Compound (SMILES): CCCC(CCC)c1nc2c(NC3CCCC3)nc3ccccc3c2[nH]1
InChIKey: OREMRVKLJLITJN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.51, ALogP 6.15, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(OC(F)F)cc2)N(C(=O)SCc2ccccc2)C(=O)N1
InChIKey: JISJJFGJBRMFCH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 544.62, ALogP 6.81, HBA 6, HBD 1, PSA 84.94, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccc(-c3cnccc3C)cc2)c1
InChIKey: COEFGJCCEZMZQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 556.67, ALogP 6.24, HBA 7, HBD 2, PSA 110.28, QED 0.23
Compound (SMILES): COc1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc(OC)c1
InChIKey: VEFZSQDWYLJDHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 2507 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.25, ALogP 5.23, HBA 5, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): CC(=O)N1CCN(CC(=O)NCC2(Cc3ccc(Cl)c(Cl)c3)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: KDTCBCIATCUMDH-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 531.53, ALogP 4.1, HBA 4, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(=O)OC2CCCCC2)c(Cl)c1
InChIKey: FEAULJPBKWNEBB-QXUJDTEFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 551.54, ALogP 5.72, HBA 5, HBD 0, PSA 72.91, QED 0.34
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccc(Br)cc1Cl
InChIKey: MHLMDEZVRVBNCE-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 555.86, ALogP 5.3, HBA 5, HBD 1, PSA 85.67, QED 0.22
Compound (SMILES): Nc1ccc(-c2ccc(CC3CCNCC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIKey: ASWFMIGVWSBZCA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 414.5, ALogP 0.7, HBA 8, HBD 4, PSA 165.56, QED 0.47
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4cccc([N+](=O)[O-])c4)c3c2)c1
InChIKey: UZQMFFPNYCXBTK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.48, ALogP 4.92, HBA 5, HBD 2, PSA 113.81, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: HTVPSHLOQHDPQV-HUBRGWSESA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of full-length PRMT7 (unknown origin) expressed in Sf9 cells using biotinylated H2B as substrate incubated for 60 mins in presence of 3H-SAM by Topcount plate reader analysis
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 506.63, ALogP 2.61, HBA 10, HBD 4, PSA 131.34, QED 0.24
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cccc4c3OCO4)nn2)cc1F
InChIKey: ATKJMLNCNOEGJL-MELYUZJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 14.58 nM (pChEMBL 7.840000152587891)
Descriptors: MW 370.36, ALogP 2.92, HBA 6, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): Cn1cc2cc(-c3cc4[nH]nc(C5CC5)c4n(-c4ccc(OC(F)F)cn4)c3=O)ccc2n1
InChIKey: MKRKLNHGEODNRF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.43, ALogP 4.14, HBA 7, HBD 1, PSA 90.62, QED 0.44
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1-n1nnc(C2CC2)n1
InChIKey: LNASMLOVUYYHOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full length GST-tagged recombinant human ASK1 using MBP as substrate incubated for 20 mins by cell based assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 459.49, ALogP 3.23, HBA 9, HBD 1, PSA 116.3, QED 0.49
Compound (SMILES): CN(C[C@@H](N)c1cccc(Br)c1)S(=O)(=O)c1cc(F)cc(F)c1
InChIKey: XKRYGMMNZPCPJF-OAHLLOKOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 405.26, ALogP 3.05, HBA 3, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccc(Cl)cc1Cl
InChIKey: CADQOEPONWQIRY-KARKAFJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 20.36 nM (pChEMBL 7.690000057220459)
Descriptors: MW 524.41, ALogP 7.29, HBA 8, HBD 0, PSA 91.08, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2ccccc2)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BNVZXEAQYBHRQI-FALFDAOVSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 582.68, ALogP 0.39, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): COc1ccccc1Sc1ccc(C(=O)N2CCC(C)(N)CC2)o1
InChIKey: CDDHVAKCWOESDI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 transfected in Escherichia coli BL21 Star (DE3) cells using DiFMUP as substrate preincubated for 40 mins in presence of bisphosphorylated IRS-1 peptide followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 346.45, ALogP 3.39, HBA 5, HBD 1, PSA 68.7, QED 0.92
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3cccc(F)c3)c2)n1
InChIKey: MJPIMJSLJBBXSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 442.91, ALogP 4.4, HBA 7, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2cccc(F)c2)CC1=O
InChIKey: LDXNGKXZWJHXLP-PTNGSMBKSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.36, ALogP 1.88, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): Cc1cc(-n2cc(CN3CCCC(c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIKey: HXDFFRMTWLFBAK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.51, ALogP 3.81, HBA 7, HBD 0, PSA 84.04, QED 0.59
Compound (SMILES): C[C@@H]1COCCN1c1cc([C@@]2(O)CCCOC2)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: NKKLMGLCDAZHBJ-BFUOFWGJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.44, ALogP 1.37, HBA 8, HBD 2, PSA 101.32, QED 0.7
Compound (SMILES): Cc1ccccc1OCc1cc(Cl)cc(-c2cc(-c3c[nH]c(=O)[nH]c3=O)cn(-c3cccnc3)c2=O)c1
InChIKey: ZYWWXXXHRGVYFY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.95, ALogP 4.48, HBA 6, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): O=C(NCC1CCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: GGWRJHXEGWXFBK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.43, ALogP 4.08, HBA 4, HBD 2, PSA 85.51, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: LACSFGSGDDGEJW-ZCSXUZBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1000.26
Compound (SMILES): CC1(c2ccc(F)cc2)CC(c2ccc(F)cc2)=C(C#N)/C(=C(/C#N)c2nnn[nH]2)N1
InChIKey: HKWCMBRMDOHQAQ-FMQUCBEESA-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 after 15 mins by Ellman's method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.41, ALogP 3.6, HBA 6, HBD 2, PSA 114.07, QED 0.63
Compound (SMILES): O=c1cc(CNCCO)nc(Nc2cccc(-c3ccccc3)c2)[nH]1
InChIKey: RHMSLJUYTZJPHJ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 336.4, ALogP 2.26, HBA 5, HBD 4, PSA 90.04, QED 0.5
Compound (SMILES): CC(C)c1cc(-c2cc(C(=O)O)cn3cc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CC[C@@H]4C(=O)NCCN4CCOCC4)nc23)ccc1C=O
InChIKey: VLFFMAJXRCZCDP-MGBGTMOVSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Antagonist activity at human recombinant His-tagged wild type IL-1 beta assessed as inhibition of IL-1 beta/Alexa 647 labeled human IL-1R1 (1 to 332) interaction preincubated with IL-1 beta for 1 hr followed by IL-1R1 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 730.84, ALogP 2.99, HBA 10, HBD 2, PSA 170.93, QED 0.22
Compound (SMILES): COc1cc2c[n+](CCO)c3ccc(F)cc3c2cc1-c1ccc(NC(=O)OC(C)(C)C)cc1.[Br-]
InChIKey: CBTDIVUFYCZIHO-UHFFFAOYSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.53, ALogP 5.43, HBA 4, HBD 2, PSA 71.67, QED 0.31
Compound (SMILES): COc1cccc(Nc2nc(CNCCO)cc(OC)n2)c1
InChIKey: QAOQGYPYDAPNHH-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.35, ALogP 1.32, HBA 7, HBD 3, PSA 88.53, QED 0.63
Compound (SMILES): CC(NC(=O)Cc1ccc(S(=O)(=O)F)cc1)c1cccc(S(N)(=O)=O)c1
InChIKey: PYMRNZKSHUJCKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 400.45, ALogP 1.41, HBA 5, HBD 2, PSA 123.4, QED 0.71
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WBIGRZFMPUSILZ-XLOOZMJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): CCc1ccc(Oc2sc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)cc1
InChIKey: ZNQZPOUELLSDHE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 81.34 nM (pChEMBL 7.090000152587891)
Descriptors: MW 381.45, ALogP 5.36, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): CC(C)CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: BSYWUFMEHRFCIO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 540.55, ALogP 4.45, HBA 7, HBD 2, PSA 119.13, QED 0.36
Compound (SMILES): CC(C)OC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: VHGAWRKABBCUFG-LXAPUOBYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508, ALogP 3.66, HBA 7, HBD 0, PSA 116.05, QED 0.24
Compound (SMILES): COc1ccc2c(c1)nnn2-c1ccc(CNS(N)(=O)=O)c(F)c1
InChIKey: VJPWUQGIOWRYQM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using 2',3'-cGAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 351.36, ALogP 0.86, HBA 6, HBD 2, PSA 112.13, QED 0.71
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(CC3CCCCC3)nn2)cc1F
InChIKey: SGJWUOLLBSROIA-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 61.42 nM (pChEMBL 7.210000038146973)
Descriptors: MW 346.43, ALogP 3.78, HBA 4, HBD 1, PSA 42.74, QED 0.87
Compound (SMILES): Cl.NCC(=O)Nc1ccc(CCn2nnc(-c3ccccc3)n2)cc1
InChIKey: JHZFFBXJKXCIPF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 1.48, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): CCCC1(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CN(C)C1
InChIKey: LZZRSCPNTXCHIX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.42, ALogP 4.55, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): COc1ccc(CCc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: KAPMKULMYGROOA-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to TRKB (unknown origin) receptor assessed as dissociation constant
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 364.45, ALogP 3.03, HBA 6, HBD 2, PSA 96.28, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)c1
InChIKey: RRBOTFUGDIARQM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 385.35, ALogP 4.97, HBA 5, HBD 0, PSA 48.65, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
InChIKey: VSKRRUMPCBCUPX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP -0.21, HBA 8, HBD 5, PSA 163.47, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)C1CCCC1)C(=O)NCC(=O)N[C@H]1CCC(=O)OB1O
InChIKey: STRTUPPONHESFX-UNCIXQMVSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 605.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)nn2)c(NS(=O)(=O)c2cccs2)c1
InChIKey: SCILIZWWPZTEIN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.89, ALogP 3.25, HBA 7, HBD 2, PSA 110.28, QED 0.63
Compound (SMILES): CCOP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: HYNDZTDKDAYWIW-ZPZSTKJISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 565.92, ALogP 5.92, HBA 4, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN(CCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1)Cc1ccc(OCc2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: ZRTUJKFIUKBEOS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 911.03, ALogP 7.87, HBA 12, HBD 3, PSA 186.54, QED 0.07
Compound (SMILES): CCc1ccccc1C1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: HUJKFAUBPGKIER-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 800.94, ALogP 8.79, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC1=CC(=O)N(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: FVZPTYQBLYQGGE-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 338.21, ALogP 3.37, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): Cc1c(Nc2cc(Cc3ccc(Cl)cc3F)ccn2)cccc1C(=O)NCCO
InChIKey: GEAWSVYDCDNXTE-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 413.88, ALogP 4.24, HBA 4, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): COc1cc2c[n+](CCO)c3ccc(F)cc3c2cc1C#Cc1ccccc1.[Br-]
InChIKey: NCIMOAJFRQVGGO-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 3.82, HBA 2, HBD 1, PSA 33.34, QED 0.34
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)cc4)CC[C@H]32)N1
InChIKey: MXIJXDUPULMKIE-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.45, ALogP 3.22, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): Nc1ncc(-c2ccc(Oc3ccc(Cl)cc3)cc2)[nH]1
InChIKey: DLICEMIIGBFEJV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of human recombinant LTA4H aminopeptidase activity assessed as alanine-p-nitroanilide (Ala-pNA) hydrolysis by LCMS analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 285.73, ALogP 4.1, HBA 3, HBD 2, PSA 63.93, QED 0.76
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3c(C)c(C)cc(C)c3C)o2)cc1
InChIKey: VCUNBKGRIBFTRL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.59, ALogP 4.71, HBA 7, HBD 1, PSA 102.16, QED 0.38
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](N(C(C)=O)C2=NN(C(C)=O)C(c3cc(=O)oc4cc(OCCC(C)C)ccc34)S2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: JPSJPPZPXIVVJV-SBGCJBKISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 747.78, ALogP 3.01, HBA 16, HBD 0, PSA 206.85, QED 0.18
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCCCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: VQGOMFQTGAWXAM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 915.29, ALogP 3.6, HBA 15, HBD 3, PSA 233.33, QED 0.08
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2C)cc1F
InChIKey: KGSOBXFXOOWHNV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 466.96, ALogP 3.5, HBA 5, HBD 0, PSA 72.91, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCc2ccc(-c3ccc(Cl)cc3)cc2)[C@@H](O)[C@H]1O
InChIKey: MOBXZFNRPCKUOV-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of full-length PRMT7 (unknown origin) expressed in Sf9 cells using biotinylated H2B as substrate incubated for 60 mins in presence of 3H-SAM by Topcount plate reader analysis
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 555.1, ALogP 3.65, HBA 10, HBD 4, PSA 131.34, QED 0.21