lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1CCc2cc(C(C)(C)O)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: UJKCBPDGIQVUFY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 503.66, ALogP 4.13, HBA 6, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): NS(=O)(=O)c1nc2cc(F)ccc2s1
InChIKey: LZNKKOCFXVIUIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 232.26, ALogP 1.08, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): O=C(c1cnc(N2CCC3(CCOCC3)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: FQEDNHFDCABZPD-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 547.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.54, ALogP 2.79, HBA 6, HBD 0, PSA 54.9, QED 0.78
Compound (SMILES): Fc1ccc(Br)cc1CNCCCCCCCCNc1ccnc2cc(Cl)ccc12
InChIKey: AKNKEFGPHOZXGH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 492.86, ALogP 7.33, HBA 3, HBD 2, PSA 36.95, QED 0.26
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIKey: PTCNBPAIFJQCIA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 382.49, ALogP 3.74, HBA 5, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): S=C(N/N=C/c1ccc(Br)cc1)Nc1c2ccccc2nc2ccccc12
InChIKey: VAPLHKVEHFLPHZ-YDZHTSKRSA-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 by Ellman's method
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 435.35, ALogP 5.47, HBA 3, HBD 2, PSA 49.31, QED 0.19
Compound (SMILES): Cn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(F)cc3OCC(F)(F)F)cc21
InChIKey: OVWBPWHMUWEWBG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 502.45, ALogP 2.76, HBA 8, HBD 1, PSA 112.41, QED 0.52
Compound (SMILES): Cc1ccc2cc(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: DBMNBIAZHULRQA-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 324.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 427.91, ALogP 4.8, HBA 5, HBD 1, PSA 82.86, QED 0.59
Compound (SMILES): CC1(N)CCN(c2nc3ccc(Sc4cccc(NC(=O)C5=C(O)CN(c6ccccc6)C5=O)c4Cl)nc3s2)CC1
InChIKey: MTJULBFWHOUZDL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 607.16, ALogP 5.61, HBA 9, HBD 3, PSA 124.68, QED 0.24
Compound (SMILES): O=C(NCC(F)F)C(C1CC2(C1)CC21CCC1)N(C(=O)c1cc2c(cn1)CCCC2)[C@H]1C[C@@H](N2CCCC2)C1
InChIKey: BHSVIEXLBUCBGB-BRXMFXIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 540.7, ALogP 4.75, HBA 4, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(C)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: RVHDWDVFYKOPAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 587.66, ALogP 3.43, HBA 9, HBD 1, PSA 120.86, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: UPXCFQOUXMRYSK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)n2ncc(-c3ccnn3C)c2n1
InChIKey: YXCXKENMKVCSTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.48, ALogP 2.5, HBA 8, HBD 1, PSA 89.16, QED 0.56
Compound (SMILES): Cc1ccc(NC[C@@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: AILOXOSJVHWTBC-KNQAVFIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.55, ALogP 5.19, HBA 3, HBD 3, PSA 53.16, QED 0.53
Compound (SMILES): [2H]C([2H])([2H])c1cc(-c2ccc(C#N)cc2)cc(C([2H])([2H])[2H])c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: RARAMGIQFJHXBX-WFGJKAKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.49, ALogP 5.99, HBA 6, HBD 2, PSA 97.42, QED 0.41
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccc(F)nc1
InChIKey: CXHHMXACYSDLPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.54, ALogP 6.72, HBA 7, HBD 2, PSA 99.41, QED 0.26
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: BLOYMTYODPJJPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 367.47, ALogP 3.32, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): C=CC(=O)NCC(=O)N1CCc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2C1
InChIKey: FBOLIQJLLVRAFD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 421.54, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5oc(-c6cnn(C)c6)c(-c6cccc(CN(C)C)c6)c45)cc3)cn2C)cc1
InChIKey: WTMFVRZUFUVTKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 654.73, ALogP 6.19, HBA 11, HBD 1, PSA 125.24, QED 0.2
Compound (SMILES): Cc1cc(CN2CCC(c3cnc(Nc4cccc(C(F)(F)F)c4)nc3N[C@H]3CC[C@H](O)CC3)CC2)no1
InChIKey: RCXCGTJDGXBBPK-JKIUYZKVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 530.6, ALogP 5.63, HBA 8, HBD 3, PSA 99.34, QED 0.36
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)C2
InChIKey: ZSTLRPBYQLYAIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 487.48, ALogP 4.07, HBA 7, HBD 1, PSA 95.5, QED 0.58
Compound (SMILES): C#Cc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C=O
InChIKey: QECHOZQSXUDLQV-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 455.52, ALogP 2.93, HBA 7, HBD 1, PSA 97.31, QED 0.47
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(O)cc2)cc1
InChIKey: BBYYCXYENLZUQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 274.35, ALogP 3.21, HBA 3, HBD 3, PSA 53.52, QED 0.59
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)NC3CCNC3)c2)c1)Nc1cccc2ccccc12
InChIKey: SUJZBDPVHKKEAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.51, ALogP 3.76, HBA 5, HBD 4, PSA 100.08, QED 0.38
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1ccc(/C=C/C(=O)NO)cc1)C2=O
InChIKey: XRQMRNBLKQTKOQ-XEWCJNAKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.4, ALogP 3.54, HBA 5, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIKey: GPURHDUTZUYAFI-GHXNOFRVSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 293.41, ALogP 3.25, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: FKNAFUOFZFTCAI-ACBHZAAOSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 459.52, ALogP 1.8, HBA 5, HBD 4, PSA 141.67, QED 0.38
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@]1(C(F)(F)F)CCOC1
InChIKey: VXVQZWRZEBRUNN-GWCFXTLKSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.31, ALogP 2.51, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCC(CO)CC2)ns1
InChIKey: GSKLSDQIGSOYGM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.51, ALogP 4.58, HBA 7, HBD 2, PSA 91.49, QED 0.54
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)C1CC1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIKey: FFYOZDOXJDMACF-FXSPECFOSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 647.64, ALogP 4.23, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5ncncc45)cn2)C3)cn1
InChIKey: AJRXGUYTSGBXDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 424.51, ALogP 3.56, HBA 7, HBD 0, PSA 67.27, QED 0.49
Compound (SMILES): CCN(CCCCCn1c(C)cc(=O)n(CCCCCN(CC)Cc2ccccc2C#N)c1=O)Cc1ccccc1C#N
InChIKey: HSTIQTQFKBPUBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 582.79, ALogP 5.45, HBA 8, HBD 0, PSA 98.06, QED 0.19
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(OC4CC4)ccn23)n1
InChIKey: HXQKDULUOFXHDI-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.4, ALogP 2.66, HBA 6, HBD 2, PSA 63.48, QED 0.74
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1ccccc1Cl
InChIKey: HUBSRVIZKBCZKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 337.81, ALogP 3.72, HBA 5, HBD 1, PSA 89.73, QED 0.9
Compound (SMILES): COCCOc1ccc(Cl)cc1CN(C(=O)Cc1ccsc1)c1ccccc1-c1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1
InChIKey: LSLRNPQARZIMOU-NDEPHWFRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse JJ74.A1 cells assessed as reduction in LPS/ATP-induced IL-1 beta release pretreated with LPS for 4.5 hrs followed by compound addition for 30 mins prior to ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 618.15, ALogP 6.09, HBA 6, HBD 2, PSA 96.97, QED 0.19
Compound (SMILES): Nc1ncc(-c2cccnc2F)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CC[C@@H]3N2CCN(C[C@H](O)CO)CC2)cc1
InChIKey: VHKPSVSNPLEQGX-NHXLNYOLSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Myc-tagged/TEL dimerization domain-fused human MerTk kinase domain expressed in mouse BaF3 cells assessed as inhibition of MerTk phosphorylation measured after 2 hrs by AlphaLISA assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 680.82, ALogP 4.36, HBA 9, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@@H]1C[C@H]1c1cc(OCc2cccc(C#N)c2)c(CNC(C)(C)C(=O)O)cc1Cl
InChIKey: ZFEYTBYBRIZPJN-XZWHSSHBSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 565.11, ALogP 7.99, HBA 4, HBD 2, PSA 82.35, QED 0.2
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1
InChIKey: JMEMREYZAHJTLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.43, ALogP 2.86, HBA 6, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)N3CCOCC3)O5)cc(C)cc2n1
InChIKey: HJEMMWZHPSWYOO-CQSZACIVSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 510.55, ALogP 4.13, HBA 9, HBD 0, PSA 95.9, QED 0.4
Compound (SMILES): O=C(c1ccccc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: YDZRLGBITFJWPV-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.41, ALogP 5.21, HBA 4, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc2c(C3=CCCNC3)c[nH]c12
InChIKey: BGGFLVZDBJZCRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as IP1 accumulation by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 241.27, ALogP 2.56, HBA 2, HBD 2, PSA 51.61, QED 0.81
Compound (SMILES): Nc1cc(Nc2cnnc(-c3cc(Cl)ncc3F)c2)ccn1
InChIKey: HIAMSNJSZINIBU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 316.73, ALogP 3.05, HBA 6, HBD 2, PSA 89.61, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3ccc(Cl)nc32)c(F)c1
InChIKey: KKKHYRKVBSOKIR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 335.77, ALogP 2.95, HBA 4, HBD 2, PSA 65.46, QED 0.51
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK cells by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1cccc(F)c1
InChIKey: ISCRWGVIZJZHGW-KFDAMUOLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 3.3, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): NC1COCC12CCN(c1nc3ccc(Sc4ccnc5c4OC[C@@H]4CCCN54)nc3[nH]1)CC2
InChIKey: KINHAELDMXTCQG-BUSXIPJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.61, ALogP 2.81, HBA 9, HBD 2, PSA 105.42, QED 0.59
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cccc(F)n4)ccc3F)n(-c3ccncn3)c2C1
InChIKey: YKFGSKLVRWIGJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.42, ALogP 3.82, HBA 7, HBD 0, PSA 86.03, QED 0.34
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: NGUBNEXUYBRJLZ-LJDVJVEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 814.08, ALogP 2.61, HBA 7, HBD 8, PSA 202.83, QED 0.04
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(NC)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: VDESHLAKTDRESI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.91, ALogP 3.24, HBA 9, HBD 2, PSA 140.77, QED 0.23
Compound (SMILES): Nc1c(C(=O)Nc2ccnc3ccccc23)cccc1-c1ccc(CN2CCOCC2)cc1
InChIKey: NVDKHBYCOJHNKD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.53, ALogP 4.57, HBA 5, HBD 2, PSA 80.48, QED 0.45
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(/N=C/c3cccc(O)c3O)ccc21
InChIKey: IKHCNQWOWSXSME-TURZUDJPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2
Measurement: IC50 = 21820 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.55, ALogP 7.32, HBA 4, HBD 2, PSA 57.75, QED 0.17
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: KDWGKSOICOZLTH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 351.3, ALogP 4.59, HBA 3, HBD 0, PSA 33.45, QED 0.51
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)Nc2c[nH]c3ccccc23)CC4)n1
InChIKey: ZQADGXGDSAQDOW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.37, ALogP 5.95, HBA 3, HBD 3, PSA 81.74, QED 0.29
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc4cnccc4c3)n2)cc1
InChIKey: UUJKRUAEQRBTBV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 161.13 nM (pChEMBL 6.789999961853027)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)CN)C2.Cl
InChIKey: WSZHYWODNKSDCW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 292.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 342.44, ALogP 4.13, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CNCCN1CC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1=O
InChIKey: RFZOZJNSUUHSGE-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.9, ALogP 3.06, HBA 6, HBD 2, PSA 100.36, QED 0.59
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NCc4ccccc4)cc3)cc2)c[nH]1
InChIKey: RJPPWGBUKQBBTB-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 411.51, ALogP 4.13, HBA 4, HBD 4, PSA 95.83, QED 0.35
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: DMJJWBNECUIYOP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.39, ALogP 4.23, HBA 3, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): COc1cc2c(N3CCCN(C(C)C)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: QGMMQIIKXQPISY-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 566.84, ALogP 5.97, HBA 8, HBD 0, PSA 57.2, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: DBOYEJSMKQTOQV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 617.75, ALogP 7.68, HBA 9, HBD 4, PSA 156.43, QED 0.06
Compound (SMILES): COc1ccc2[nH]cc(NC(=O)N3CCc4[nH]c5c(Cl)c(Cl)ccc5c4C3)c2c1
InChIKey: VLZVZFMMLWZOQQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 429.31, ALogP 5.55, HBA 2, HBD 3, PSA 73.15, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: MBGMFBWLZBMICS-IBGZPJMESA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 505.91, ALogP 3.62, HBA 5, HBD 4, PSA 141.67, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: MWMFDUQYNKHYJD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1029.25
Compound (SMILES): COc1ccc(C2CCC2)cc1C1(C(=O)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: DMCPCDGLKGSHKG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 435.55, ALogP 4.65, HBA 4, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): Cn1nc2c3cc(C(=O)N4CC[C@H](O)C4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: PCCIBQMLPNTFDC-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 429.4, ALogP 3.14, HBA 6, HBD 1, PSA 76.18, QED 0.53
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc2c(c1)C(=O)OC2
InChIKey: IMFRIUMTTIINNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.23, ALogP 0.05, HBA 6, HBD 2, PSA 109.86, QED 0.75
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(C=C(c3ccccc3)c3ccccc3)nc2c1
InChIKey: GQOUASHOWVDYFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 4.53, HBA 4, HBD 1, PSA 64.21, QED 0.55
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2cc1OC.Cl
InChIKey: GWQHECKEBCQXCQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 350.21, ALogP 4.7, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccc(F)cc3)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: ZPVHUHHYJYDOMP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): COc1cc(N(Cc2ccc(C#N)cc2)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
InChIKey: LBWOHPDLGFPNQA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 567.69, ALogP 5.26, HBA 8, HBD 2, PSA 131.32, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BGVOPQGOXNIWAR-HRJAQBPISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1017.16
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OC)nc2N1C1CCCC1
InChIKey: QNEJGBFLXKCARJ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.07, ALogP 4.14, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1cccc(-c2ccccc2)c1
InChIKey: YHWFYOMTLLRTLX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 367.5, ALogP 6.03, HBA 3, HBD 1, PSA 29.85, QED 0.4
Compound (SMILES): O=C(Cc1cc(Br)ccc1Cl)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: NWUVYRDYYGYIIF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 548.82, ALogP 6.44, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CC3)CC4(F)F)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: CFFUNEVOCLYJQF-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 729.71, ALogP 4.11, HBA 11, HBD 2, PSA 141.2, QED 0.27
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: HGTWQPGRWIODPW-RPBOFIJWSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.56, ALogP 4.56, HBA 4, HBD 2, PSA 63.25, QED 0.49
Compound (SMILES): CCN(C)C(=O)Oc1cccc(C(N)=S)c1
InChIKey: ODRNPNUKVQIUJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of wistar rat brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by DTNB reagent based spectrophotometric Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 238.31, ALogP 1.77, HBA 3, HBD 1, PSA 55.56, QED 0.82
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3cc(Cl)cc(Cl)c3)nc12)N1C[C@H]2CCCC[C@H]2C1
InChIKey: DFRIDOSYHCXBIJ-BETUJISGSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.33, ALogP 5.9, HBA 4, HBD 0, PSA 50.5, QED 0.48
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)nn3)cc2)cc1
InChIKey: SBQJLLWAAWPJEA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC1 (1 to 482 residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 781.85, ALogP 3.6, HBA 12, HBD 4, PSA 196.96, QED 0.07
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(C)=O)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: ZSQTWIYZMUPGOC-GGDJNQBJSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 876.11, ALogP 6.1, HBA 10, HBD 2, PSA 155.41, QED 0.19
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cncs4)CC3)C2)C1
InChIKey: NCYOUADTKUWCOI-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 445.56, ALogP 3.48, HBA 7, HBD 0, PSA 61.8, QED 0.72
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1NS(C)(=O)=O
InChIKey: DROZPODXMPLCII-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 467.46, ALogP 2.54, HBA 9, HBD 2, PSA 140.99, QED 0.53
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Cl)cc5ncccc45)cn2)C3)cn1
InChIKey: PASMEOAYVQQMRT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.95, ALogP 4.21, HBA 7, HBD 0, PSA 67.27, QED 0.41
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)CC(F)(F)F)C4)c3F)C2=O)n1
InChIKey: MOOWEZRGNWVPKN-XMMPIXPASA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 586.92, ALogP 4.43, HBA 6, HBD 1, PSA 83.36, QED 0.45
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: BKJDWTAMHCKXPU-JIWVWQNGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 800.05, ALogP 7.3, HBA 10, HBD 3, PSA 175.43, QED 0.02
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)N[C@H]2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(-n6cccn6)nc54)ccc32)cc1C=O
InChIKey: PDOPNJQYZHVMOX-SANMLTNESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Nano Luc-fused wild type AKT1 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 633.69, ALogP 3.85, HBA 11, HBD 3, PSA 179.78, QED 0.21
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)cc(OC(C)C)c1Cl
InChIKey: INGMDTBMNIRDIN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 418.3, ALogP 4.59, HBA 4, HBD 2, PSA 92.7, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCC(N(C)C)CC4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: FJGUIAPPDYHOCW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 8.86 nM (pChEMBL 8.050000190734863)
Descriptors: MW 556.5, ALogP 5.93, HBA 8, HBD 3, PSA 94.65, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(Cc2ccccc2)C1
InChIKey: HNOCXVZGMZEJFD-BQYSROJOSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 677.71, ALogP 4.73, HBA 6, HBD 3, PSA 136.48, QED 0.29
Compound (SMILES): CC(C)c1cc(C(=O)N2C[C@@H](c3ccccc3)C[C@@H]2C(=O)NCCCN2CCOCC2)c(O)cc1O
InChIKey: HWJIITQBZMFBTJ-XUZZJYLKSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin) incubated for 12 to 16 hrs by FP competition assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 495.62, ALogP 3.06, HBA 6, HBD 3, PSA 102.34, QED 0.49
Compound (SMILES): CC(C)CNC(=O)NC1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIKey: ORDBYUVYZMMTOI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 25.32 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.44, ALogP 1.9, HBA 4, HBD 2, PSA 79.9, QED 0.84
Compound (SMILES): c1ccc(CN2CCCC[C@H]3NCC[C@H]32)cc1
InChIKey: MVQSUYJXDXHSTL-HUUCEWRRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET receptor (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): COc1cc(-c2ccc3ncc(NC4CC4)nc3c2)cc(OC)c1OC
InChIKey: XSNQZFXCMDREIT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 351.41, ALogP 3.9, HBA 6, HBD 1, PSA 65.5, QED 0.73
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H]3CCCCN3C(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: GQYAPABEHYYDFU-DIPNUNPCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 808.85, ALogP 7.14, HBA 9, HBD 6, PSA 227.26, QED 0.07
Compound (SMILES): COc1cnc(-c2cc3ccn(C[C@H](F)C[C@H](C)Oc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3c(F)c2F)nc1
InChIKey: RPUNMMFXRPQYLD-WCQYABFASA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 incubated for 48 hrs by LANCE Ultra sandwich assay
Measurement: EC50 = 0.375 nM (pChEMBL 9.430000305175781)
Descriptors: MW 555.44, ALogP 4.04, HBA 8, HBD 1, PSA 111.99, QED 0.33
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)N(C)C)c2)n1
InChIKey: NPARLROJAXTWRC-DGXIYAMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 610.72, ALogP 3.19, HBA 8, HBD 3, PSA 143.25, QED 0.18
Compound (SMILES): Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(Oc3ncc(F)cc3OCC(F)F)cc21
InChIKey: YSZNXFBTSHBOSZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 512.51, ALogP 3.24, HBA 8, HBD 1, PSA 112.41, QED 0.52
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MINRQORTKIPSSJ-AWNIVKPZSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.4, ALogP 3.68, HBA 8, HBD 3, PSA 149.38, QED 0.19