lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CNCCO)cc3)o2)cccc1-c1ccccc1
InChIKey: KUJCWWPJCCEQPC-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) protein-protein interaction by HTRF assay
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 461.59, ALogP 5, HBA 7, HBD 2, PSA 80.41, QED 0.24
Compound (SMILES): Cn1c(-c2cc3cccc(OCCc4ccn[nH]4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@H](N)CF)C3=O
InChIKey: SOIIUZAYVFXKQU-HXUWFJFHSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate preincubated with enzyme for 30 mins followed by substrate addition for 90 mins and later incubated with phenyl glyoxal for 30 mins by RFMS assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 556.65, ALogP 3.64, HBA 8, HBD 2, PSA 119.88, QED 0.27
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3scc(C4=CCCCC4)c3n2)nc1
InChIKey: VXGBVNKOBKFEIY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 547.71, ALogP 5.9, HBA 9, HBD 3, PSA 126.13, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)COc2cccc(-c3nc(-c4ccc(OC)cc4)no3)c2)cc1
InChIKey: BZPCIHDSWXBCHA-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 445.48, ALogP 4.83, HBA 7, HBD 1, PSA 95.71, QED 0.39
Compound (SMILES): Cc1cc(N2C(=O)CN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: RDLNVKUHZYMSDV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 3650.3 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): Cn1ncc2c(NC34CC(C#N)(C3)C4)nc(NCC(N)c3ccccc3)nc21
InChIKey: GCJZRZGEOCKJBB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.45, ALogP 2.33, HBA 8, HBD 3, PSA 117.47, QED 0.61
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(CCO)CC1
InChIKey: MZICITLRPCLCEM-XMMPIXPASA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 575.11, ALogP 4.46, HBA 9, HBD 2, PSA 95.75, QED 0.32
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCCCC3)c3cc[nH]c3n1)CN(C)CC2
InChIKey: ILMXTYHURLPYON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 547.69, ALogP 4.62, HBA 8, HBD 3, PSA 115.48, QED 0.31
Compound (SMILES): COc1cccc([C@@H](C)n2nnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)c1
InChIKey: IOWTVBZEEIPHRJ-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.45, ALogP 4.24, HBA 7, HBD 1, PSA 91.74, QED 0.49
Compound (SMILES): COc1cc([C@@H](CC(=O)NCCCN2CCOCC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O
InChIKey: BGABUBAWANOYSE-QZNUFANNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 659.13, ALogP 3.82, HBA 11, HBD 3, PSA 153.09, QED 0.3
Compound (SMILES): O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1nnc(COc2ccc3ccccc3c2)s1
InChIKey: NANRAXZVOZDTJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR incubated for 12 mins in presence of NADPH
Measurement: IC50 = 2937 nM (pChEMBL 5.53000020980835)
Descriptors: MW 545.07, ALogP 5.23, HBA 8, HBD 1, PSA 83.48, QED 0.3
Compound (SMILES): C[C@H]1CN(C(=O)CCCCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: HYZMVIWTOQSXRR-YLKGYVPLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to full length BTK (unknown origin) assessed as dissociation constant measured at 37 degree C by TR-FRET assay
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1062.29
Compound (SMILES): C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)NCCCCCCn3cc(CCCCN4CCC(c5ccc(-c6cc(C(=O)O)cc7cc(-c8ccc(C(F)(F)F)cc8)ccc67)cc5)CC4)nn3)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21
InChIKey: PGNYDBRYUKGXSA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 1176.47
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(F)(F)C2)cc1
InChIKey: TURGXTFEXLEVEN-RDTXWAMCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.46, ALogP 3.21, HBA 5, HBD 2, PSA 100.21, QED 0.59
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)COc1ccc(Cl)cc1Cl
InChIKey: DEDRUGJGFIWQLF-QRTARXTBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.36, ALogP 1.96, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(C2=CCOCC2)ncn1
InChIKey: SEHJVGLWSVJRSG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.52, ALogP 2.41, HBA 8, HBD 4, PSA 120.09, QED 0.46
Compound (SMILES): O=c1cc(Nc2ccccc2)n(-c2ccccc2)c2nc(N3CCOCC3)cc(C(F)(F)F)c12
InChIKey: CUPCGRKHOAWCTI-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.46, ALogP 4.98, HBA 6, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): Cc1cccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c1=O
InChIKey: MTBXPHFYMJZJAP-FCHUYYIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 152.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): COc1c(C)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C)(O)C(O)C3
InChIKey: GSGHKPVESIEVSW-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 CD (564 to 1049 residues) (unknown origin) mediated nucleotide exchange in presence of BODIPY-FL-GDP by fluorescence based analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.38, ALogP 1.4, HBA 7, HBD 4, PSA 124.29, QED 0.47
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)cc2)CC(=O)N1
InChIKey: QNALXOKHZOKGFB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.4, ALogP 3.62, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CN(CCCCNCCCCC1(O)CC1)CCS2
InChIKey: JSGRFGDVHWUSTI-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92736
Assay: Modulator activity at wild type RyR2 (unknown origin) expressed in HEK293T co-expressed with R-CEPIA1er assessed as decrease in RyR2-mediated calcium leak in presence of calcium chloride by time-lapse fluorescence analysis
Measurement: EC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 378.58, ALogP 3.67, HBA 5, HBD 2, PSA 44.73, QED 0.58
Compound (SMILES): NC(=O)[C@@H]1CC(F)(F)CN1Cc1ccc2oc(-c3ccc(F)cc3)cc2c1
InChIKey: CWKLFXHUCXEIEU-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.36, ALogP 3.93, HBA 3, HBD 1, PSA 59.47, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: GDVKGBPZPBSGKD-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 396.44, ALogP 2.32, HBA 6, HBD 3, PSA 100.8, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1coc2cccc(O)c2c1=O
InChIKey: APKHSBWZZJJZJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 315.71, ALogP 3.4, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cnc4[nH]ccc4c3)ncc1N(C1CCOCC1)C2=O
InChIKey: GIJFXKSWQBHECT-QFIPXVFZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.47, ALogP 2.14, HBA 7, HBD 1, PSA 96.47, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccc(N)cc1
InChIKey: WQCIVVCUOOHKPB-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 573.7, ALogP 5.85, HBA 8, HBD 3, PSA 143.18, QED 0.17
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)O)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: RVSZIUKIBYCERM-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 505.51, ALogP 2.95, HBA 11, HBD 4, PSA 159.96, QED 0.28
Compound (SMILES): Nc1ccc2cc(OCCOCCOCCOCCOCCOCCOc3ccc4nc(N)ccc4c3)ccc2n1
InChIKey: PUVMQFGFCNPCHX-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 566.66, ALogP 3.49, HBA 11, HBD 2, PSA 142.43, QED 0.15
Compound (SMILES): OCCCSc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: USGGCQBEZMBHMX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 16720 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.42, ALogP 2.79, HBA 7, HBD 2, PSA 87.58, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(C(F)(F)F)cc5)cc4)ccc3[nH]1)CC2
InChIKey: JXKKCGLVWSFNAS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 599.61, ALogP 7.32, HBA 4, HBD 2, PSA 83.66, QED 0.21
Compound (SMILES): COC(=O)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2OC)=C1C
InChIKey: BJGGMIJYFVDFLN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.91, ALogP 3.85, HBA 6, HBD 0, PSA 82.14, QED 0.59
Compound (SMILES): CCC1CN(C(=O)NCC(F)(F)F)CC1Nc1ncnc2[nH]ccc12
InChIKey: UPFZPSSOZLMTSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 356.35, ALogP 2.35, HBA 4, HBD 3, PSA 85.94, QED 0.78
Compound (SMILES): Nc1ccc2cccc(OCCOCCOCCOCCOc3cccc4ccc(N)nc34)c2n1
InChIKey: VNOUVGFDXKZVEY-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 478.55, ALogP 3.46, HBA 9, HBD 2, PSA 123.97, QED 0.26
Compound (SMILES): O=C1CCCC2=C1C(C1CC1)N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1N2
InChIKey: KTLXUNDQIWCCCN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 375.81, ALogP 3.38, HBA 5, HBD 1, PSA 92.55, QED 0.5
Compound (SMILES): NC(=S)N/N=C(\CCN1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: WETWRBCEFGLZHJ-XMHGGMMESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-FR-AMC as substrate preincubated for 20 mins followed by substrate addition and measured for 45 mins by fluorescence analysis
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 359.33, ALogP 3.41, HBA 3, HBD 2, PSA 53.65, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)c1ccc(C#N)cc1)CC2
InChIKey: NCFAMOZOVOCFKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 525.57, ALogP 5.44, HBA 8, HBD 1, PSA 138.72, QED 0.36
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(Nc2cccc(C#N)n2)cc1Nc1nccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: JZEABWOLFVXXBU-WFGJKAKNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2 (unknown origin)
Measurement: Kd <= 100 nM (pChEMBL 7)
Descriptors: MW 455.48, ALogP 3.63, HBA 11, HBD 2, PSA 143.53, QED 0.38
Compound (SMILES): COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(OC)c1
InChIKey: HTVNHYYHXZIBDV-JCMHNJIXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 15 mins by spectrofluorometry
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 497.57, ALogP 3.1, HBA 8, HBD 0, PSA 88.62, QED 0.54
Compound (SMILES): CC(C)C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: QNDBRFKPZSCPDT-WVHUOMASSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.61, ALogP 5.72, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: XMQGQQKVXNXJGV-QBYIZTRCSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to his sumo tagged N-terminal WDR5 (23 to 483 residues) (unknown origin) incubated for 3 hrs by HTRF binding assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1024.19
Compound (SMILES): Nc1nncc2cc(N3CCN(c4ccccc4)CC3)ccc12.O=C(O)C(F)(F)F
InChIKey: ZIYPBGIVGIPSGY-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 305.38, ALogP 2.54, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1
InChIKey: RQXOBEACGPLPRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7412 nM (pChEMBL 5.130000114440918)
Descriptors: MW 575.51, ALogP 5.81, HBA 4, HBD 2, PSA 81.33, QED 0.29
Compound (SMILES): Cn1ncc2c(NCc3ccc(Br)cc3)nc(NCC3(N)CC3)nc21
InChIKey: QGTLXWGMSURJOX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.3, ALogP 2.64, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): COc1cnc(N)c(-c2cc3c(c(OC)c2)C(=O)N(CC(F)(F)F)CC3)c1
InChIKey: HIIHCVWWIPPWMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 381.35, ALogP 2.91, HBA 5, HBD 1, PSA 77.68, QED 0.88
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: BQGCVCNMQDUWJI-OALUTQOASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 494.46, ALogP 2.94, HBA 9, HBD 4, PSA 170.67, QED 0.18
Compound (SMILES): C=CC(=O)N1CCN(c2nc(N3CCOCC3)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: MDPQDVUXXMGTAB-QHCPKHFHSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.65, ALogP 4.05, HBA 8, HBD 0, PSA 90.52, QED 0.36
Compound (SMILES): O=C(NCCc1ccc(C(=O)N2CCC2)cc1)c1nc(-c2ccc3nc[nH]c3c2)no1
InChIKey: VOZJXLJHKTUVPI-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.44, ALogP 2.43, HBA 6, HBD 2, PSA 117.01, QED 0.5
Compound (SMILES): O=C(NS(=O)(=O)c1ccn(Cl)n1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: WQSBDAIUOCXJHV-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 485.74, ALogP 4.58, HBA 6, HBD 2, PSA 106.08, QED 0.43
Compound (SMILES): CC[C@H](C)C(=O)[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: GLJXHYDKIFHSPG-RKOGDMNLSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 in human CGTH-W-1 cells assessed as reduction in H3K36me2 level incubated for 72 hrs by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.59, ALogP 3.71, HBA 9, HBD 2, PSA 128.84, QED 0.38
Compound (SMILES): CC(C)CC1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: QQMYURJQFOTXBI-WKAHRTSNSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 806.02, ALogP 6.13, HBA 5, HBD 3, PSA 127.92, QED 0.15
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCN(C)C(=O)OCc1ccccc1
InChIKey: WBVCZGMNHNEXFT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 547.62, ALogP 3.58, HBA 9, HBD 2, PSA 146.6, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccc(C(C)C(=O)O)cc2F)cc1F
InChIKey: KMGOZWNALDTAFE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 276.28, ALogP 4.13, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(-c3cc(C(=O)NCc4ccc(C(=O)NO)cc4)ccn3)cc2)CC1
InChIKey: PGRROERLKGRQKE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 445.52, ALogP 2.55, HBA 6, HBD 3, PSA 97.8, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: YOFPOSVQMHXBMW-ICELOWOLSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1733.97
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccc(OCCO)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: VTYZWHUSLLXGMC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.34, ALogP 4.08, HBA 7, HBD 3, PSA 113.68, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCCc2ccc(-n3cnc4ccc(-c5ccc(OCCCN6CCCCC6)nc5)nc43)cc21
InChIKey: VRHLIMRQCQJOHM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 546.7, ALogP 4.45, HBA 8, HBD 0, PSA 93.45, QED 0.3
Compound (SMILES): CC(CCc1ccccc1)NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UKXKUMSILGDDJC-ALPZNFTHSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.55, ALogP 1.17, HBA 10, HBD 4, PSA 153.34, QED 0.3
Compound (SMILES): COc1ccc(Cn2cnnn2)nc1-c1cccc(OC(F)F)c1
InChIKey: FPFQZMMWJITAAL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.3, ALogP 2.39, HBA 7, HBD 0, PSA 74.95, QED 0.69
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4c(cc3N3CCC(CO)CC3)OC(C)(C)C4)co2)ccn1
InChIKey: DLAIFDHACCNJKG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 462.55, ALogP 4.22, HBA 7, HBD 2, PSA 100.72, QED 0.59
Compound (SMILES): C=CC(=O)NC1CC(N2N=C(Nc3cccc(Oc4ccccc4)c3)c3c[nH]c4ncnc2c34)C1
InChIKey: GCQYTABWXHEZFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 159.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.52, ALogP 4.18, HBA 7, HBD 3, PSA 107.53, QED 0.37
Compound (SMILES): CC(=O)COc1ccc2c(c1)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: WOEXDXAGWIJVAE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 385.42, ALogP 4.43, HBA 4, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CN(C)CCn1c(C(=O)O)c2c3ccc(Cl)c(c31)-c1c(cnn1C)CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCC2
InChIKey: OWLFJOBJUQLVCG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 715.29, ALogP 7.52, HBA 9, HBD 1, PSA 90.34, QED 0.2
Compound (SMILES): C#CCN(C)C[C@H](O)COc1cc(N)c(Cl)cc1Cl
InChIKey: WMVXBGJENZVHPX-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 303.19, ALogP 1.88, HBA 4, HBD 2, PSA 58.72, QED 0.62
Compound (SMILES): O=C(O)c1nccn1CCc1ccc(-c2ccccc2)cc1
InChIKey: ZKYOCUYUBWTSTE-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 25440 nM (pChEMBL 4.590000152587891)
Descriptors: MW 292.34, ALogP 3.49, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): Cc1cc(OCCOCCOc2cccc3nc(N)ccc23)c2ccc(N)nc2c1
InChIKey: LISPLROQCMAGCY-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 404.47, ALogP 3.73, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): CC(C)OC(=O)[C@H](C)NP(=O)(COc1ccccc1Sc1c[nH]c2c(=O)[nH]cnc12)N[C@@H](C)C(=O)OC(C)C
InChIKey: WFBITSLIPMONLQ-IRXDYDNUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.62, ALogP 3.79, HBA 9, HBD 4, PSA 164.5, QED 0.17
Compound (SMILES): CC[C@H](C)C(NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@]1(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)C(C)C
InChIKey: ANQQKFLDBFMPRB-KLPWEJJQSA-N
Target: Transcription factor MafG (SINGLE PROTEIN), Homo sapiens
UniProt: O15525
Assay: Binding affinity to human His-tagged MafG assessed as dissociation constant incubated for 10 mins by SPR analysis
Measurement: Kd = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 2276.68
Compound (SMILES): COC(=O)CCS(=O)(=O)N1CCc2cc(OCc3ccc(OC(C)C)c(C#N)c3)ccc2C1
InChIKey: ZBZUUBXLFZRGLS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.56, ALogP 3.18, HBA 7, HBD 0, PSA 105.93, QED 0.52
Compound (SMILES): CCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: DWZHFBVMHVVCIL-SPIKMXEPSA-N
Target: MUS81-ECE1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42892
Assay: Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3)Rosetta2 cells incubated for 15 mins by FRET based assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 324.38, ALogP 2.05, HBA 6, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): COc1ccc(Cc2ccc(CCO)cc2)nc1-c1cccc(OC(F)F)c1
InChIKey: VQSNFORUPIGGIU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.41, ALogP 4.48, HBA 4, HBD 1, PSA 51.58, QED 0.62
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](O)CC2)s1
InChIKey: BVCRAOAPTVIBLJ-JOCQHMNTSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.96, ALogP 3.9, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): C/C=C/[C@@H]1O[C@H]([C@@H](N)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)C[C@H](N)CC(=O)OC)C[C@H](O)[C@@H]1C
InChIKey: PLLUXUKFSITXBR-MMMSEVKXSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1-mediated nuclear export in human HeLa cells expressing mCherry-tagged NES reporter incubated for 3 hrs by confocal microscopy analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 504.71, ALogP 3.72, HBA 7, HBD 4, PSA 128.03, QED 0.17
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(I)nn12
InChIKey: BKDDEPVEWCWNRR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 < 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 439.22, ALogP 1.05, HBA 8, HBD 1, PSA 107.07, QED 0.61
Compound (SMILES): Fc1ccc(CN2CCc3cc(NC(=S)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: FXTUNYVCHQNTGX-CUDMKSOSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.64, ALogP 5.89, HBA 2, HBD 2, PSA 27.3, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: KQGHLDMPONJRNE-GXHLCREISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.62, ALogP 4.39, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): Cn1cc(-c2cn3ncnc3c(-c3ccn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1
InChIKey: NNSLCBDQDWRXOB-OYOVHJISSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using ULight - JAK (Tyr1023) substrate incubated for 60 mins in presence of ATP by envision plate reader based analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): O[C@]12C[C@H]3C[C@H](C[C@H](C1)[C@@H]3Nc1c(-c3cn[nH]c3)cnc3[nH]ccc13)C2
InChIKey: GRNVQRLQIUHOOP-HMFBMNDHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 349.44, ALogP 3.3, HBA 4, HBD 4, PSA 89.62, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)N1CCN(Cc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CC1
InChIKey: IYRRTLPNZOEJEZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 501.59, ALogP 1.96, HBA 8, HBD 1, PSA 104.32, QED 0.45
Compound (SMILES): O=C(O)C1(c2cccc(-c3ccc(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)cc3)c2)CC1
InChIKey: LARYGRUNDDABMA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 535.52, ALogP 7.48, HBA 5, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(C(=O)Nc4ccc5[nH]ncc5c4)c4cc(-c5cn[nH]c5)ccc43)C2)C1
InChIKey: RECKYUJHVZHJEX-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.54, ALogP 3.9, HBA 6, HBD 3, PSA 124.59, QED 0.32
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)NC)CC3)CC2)c1
InChIKey: IXCPWQZWEFUJGL-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 437.03, ALogP 3.91, HBA 4, HBD 2, PSA 56.84, QED 0.68
Compound (SMILES): N#Cc1c(C2CCCC2)c2ccc(NCC3CCOCC3)cc2n(CC2CCCC2)c1=O
InChIKey: APSBLAPOZBKZNT-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.6, ALogP 5.56, HBA 5, HBD 1, PSA 67.05, QED 0.65
Compound (SMILES): N#Cc1ccc(N(Cc2nc3ccc(O)cc3o2)n2cnnc2)cc1
InChIKey: FFAKLXXXDBYUAP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.32, ALogP 2.47, HBA 8, HBD 1, PSA 104, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: QIUVOSJLYMTVAE-PFEAFMADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 693.8, ALogP 1.82, HBA 7, HBD 8, PSA 223.93, QED 0.2
Compound (SMILES): CC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: IKMKYPAYORLQBU-QMMMGPOBSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.39, ALogP 2.35, HBA 5, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc4c(c3)CN(C3CCN(C)CC3)C4=O)nc2N1C1CCCC1
InChIKey: DWDZLNLDCMCRMS-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 503.65, ALogP 3.77, HBA 7, HBD 1, PSA 84.91, QED 0.66
Compound (SMILES): CCNc1nc(N)nc2cc(-c3cc[nH]n3)ccc12
InChIKey: JKBKYEKTRHLUQD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 254.3, ALogP 2.03, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): Cc1nc2nccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ccccc1OC(F)(F)F
InChIKey: RCODTGWXHLOIOF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 539.3, ALogP 5.31, HBA 7, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCCN1CCN(Cc2ccc(-c3cccc(C(=O)Nc4ccccc4CC(=O)O)c3)cc2)CC1
InChIKey: UDZSQRZEAXBKIJ-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 572.71, ALogP 4.88, HBA 6, HBD 3, PSA 111.21, QED 0.32
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: KLLRNTLWDWNCCD-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 494.04, ALogP 4.46, HBA 5, HBD 2, PSA 66.73, QED 0.29
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2c(F)cccc2F)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: LJNHOTUDOMQQJJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 459.48, ALogP 4, HBA 7, HBD 4, PSA 124.69, QED 0.33
Compound (SMILES): C[C@@H]1CCCN1c1cc2c(c([C@H](N)CN)n1)CN(c1cccc(-c3nnc4n3[C@@H](C)CC4)n1)C2=O
InChIKey: AUOFLQBOFKWOGI-RVKKMQEKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP-76 phosphorylation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.59, ALogP 2.35, HBA 9, HBD 2, PSA 132.08, QED 0.58
Compound (SMILES): CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(C(=O)CC)c3)cc2N=C(N)C1
InChIKey: FENOUMGWJKKCGA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.55, ALogP 5.37, HBA 4, HBD 1, PSA 75.76, QED 0.59
Compound (SMILES): Cn1ncc2c(NC3CCC(F)(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: JEHDDIUSETVYFV-WUJWULDRSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.44, ALogP 3.07, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2sccc2c1=O)c1ccc(F)cc1
InChIKey: VVBFPKIGGIVZAU-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 332.36, ALogP 1.87, HBA 6, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: YUYYBRXHXJDWSS-PFHKOEEOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.42, ALogP -1.16, HBA 9, HBD 4, PSA 138.76, QED 0.53
Compound (SMILES): COc1cc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)cc(OC)c1
InChIKey: PDXXSIQLTJKFCD-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.43, ALogP 2.03, HBA 9, HBD 3, PSA 112.14, QED 0.58