lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(O)c1Cc1ccc(C(=O)NO)cc1
InChIKey: AIBLOKHTHYUQMA-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 357.8, ALogP 3.25, HBA 5, HBD 3, PSA 87.38, QED 0.49
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc3[nH]ccc3c2)nc2c1ccn2S(C)(=O)=O
InChIKey: BEMUFHUQVAPJOY-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.49, ALogP 2.61, HBA 7, HBD 1, PSA 93.11, QED 0.56
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCC1)[C@@H](C)O)C(C)(C)C(=O)O)C(N)=O
InChIKey: QELRUFWHZBNUMC-AYUOAOKLSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 767.83, ALogP -2.8, HBA 12, HBD 9, PSA 318.59, QED 0.03
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(-c5ccccc5)cc4)cs3)c(=O)oc12
InChIKey: ZOJSQRGNAWLXNW-UXHLAJHPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 481.58, ALogP 6.82, HBA 7, HBD 1, PSA 76.72, QED 0.16
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: OYYVXZDQIZNZGA-ZGJXQXJVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): O=C1Nc2cccc(OC3CCOC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: FSTYEVLASKHVGG-ZSOIEALJSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.37, ALogP 3.22, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2nccc3ccccc23)n1)C(=O)NCc1ccccc1
InChIKey: CPOUBCIXTQYKFZ-NDEPHWFRSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.14, ALogP 5.93, HBA 5, HBD 5, PSA 135.65, QED 0.05
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCc1cn(CCCCc2ccc(OC[C@@H](O)CNC(C)C)cc2)nn1
InChIKey: AETPCVIZXUUVIQ-KYJUHHDHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 565.76, ALogP 3.34, HBA 9, HBD 4, PSA 113.69, QED 0.11
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1
InChIKey: PTFFMSKYSLJXBT-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 381.52, ALogP 4.07, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
InChIKey: FHIFVYKWPHPFEV-UKILVPOCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 566.13, ALogP 4.63, HBA 6, HBD 2, PSA 105.54, QED 0.21
Compound (SMILES): CCCCNC(=O)c1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIKey: AGCFLOHMESNBMY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 429.57, ALogP 5.09, HBA 5, HBD 2, PSA 85.83, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2cccc(O)c2)C[C@H](C)N1CCCc1ccccc1
InChIKey: DXAPMHJPTXSTBJ-HDICACEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 84.25 nM (pChEMBL 7.070000171661377)
Descriptors: MW 324.47, ALogP 3.92, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3ccco3)nc2[nH]1
InChIKey: CZQSSCGZCCSAEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 295.35, ALogP 3.2, HBA 5, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): CCC(=O)NC(n1cnc2c(Nc3cc(OC)c(OC)c(OC)c3)nc(N)nc21)C(Cl)(Cl)Cl
InChIKey: CBXLKUIAHMQCJX-UHFFFAOYSA-N
Target: Cell division cycle protein 20 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q12834
Assay: Binding affinity human CDC20 assessed as dissociation constant by SPR analysis
Measurement: Kd = 41710 nM (pChEMBL 4.380000114440918)
Descriptors: MW 518.79, ALogP 3.57, HBA 10, HBD 3, PSA 138.44, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)N2CSCC2C(=O)/N=c2/[nH]cc(C)s2)o1
InChIKey: BPWZJVKIVHVVHP-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.43, ALogP 1.93, HBA 5, HBD 1, PSA 78.67, QED 0.91
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CNCC3
InChIKey: ARDGFKHLPMTPNN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 315.37, ALogP 2.29, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): NCC(=O)NCCCCCCCn1nnc(-c2ccccc2)n1
InChIKey: YHCGLLFRCIJLAA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 316.41, ALogP 1.37, HBA 6, HBD 2, PSA 98.72, QED 0.64
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: VNBMKZUSSVVINS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 4.96, HBA 3, HBD 1, PSA 45.33, QED 0.4
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)c(C(F)(F)F)c1
InChIKey: AYCDWDIRBMEFHH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.47, ALogP 6.15, HBA 3, HBD 2, PSA 46.28, QED 0.34
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: OEVFASUCDHLDPI-XSDYURQESA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 2602.01
Compound (SMILES): O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)NCc1ccc(Cl)c(Cl)c1
InChIKey: HBXJMIOSMUGZSN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 474.37, ALogP 5.52, HBA 6, HBD 1, PSA 77.25, QED 0.34
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CC(O)CO)cc1
InChIKey: VCANRRDJDJQTJT-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 312.37, ALogP 1.99, HBA 5, HBD 2, PSA 67.51, QED 0.73
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN(CC)CC)cc3OC)c12
InChIKey: GGIFXPRNUJZSSA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 17.53 nM (pChEMBL 7.760000228881836)
Descriptors: MW 411.55, ALogP 3.52, HBA 8, HBD 2, PSA 94.12, QED 0.47
Compound (SMILES): C[n+]1ccc(/C=C/c2cc3c(O)c(c2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5cc(Br)ccc54)nn2)Cc2cc(/C=C/c4cc[n+](C)cc4)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5cc(Br)ccc54)nn2)C3)cc1.[I-].[I-]
InChIKey: YYNCEESWRWJSGR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Aromatase by fluorimetric assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 1467.37
Compound (SMILES): COc1c(C)cc(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: ZARPBHIHPUSYPU-QWSHIPFASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 540.7, ALogP 4.87, HBA 5, HBD 3, PSA 113.96, QED 0.41
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2occc2c1
InChIKey: RDNQOZRZXISIIW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (620 to 1236 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 248.12, ALogP 2.66, HBA 2, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: GDCSGQRQNDVXAO-CQDXIZGSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 45.31 nM (pChEMBL 7.340000152587891)
Descriptors: MW 552.61, ALogP 6.05, HBA 7, HBD 2, PSA 109.34, QED 0.24
Compound (SMILES): CCCCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: DUVRXLQFJWMNBS-HAMJCCENSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 522.02, ALogP 4.05, HBA 7, HBD 0, PSA 116.05, QED 0.16
Compound (SMILES): Nc1ncc2c(n1)Cc1c([nH]c3ccc(-c4ccc(F)cc4)cc13)CC2
InChIKey: SKUJBBKHBVPMTI-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 344.39, ALogP 4.04, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(C(F)(F)F)c(CSc2nnc(-c3cnccn3)o2)c1
InChIKey: LGMWFJFHZCDJPT-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.31, ALogP 4.86, HBA 6, HBD 0, PSA 64.7, QED 0.46
Compound (SMILES): CC(C)(C)n1nnc2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCOCC5)cn4)c3)cc21
InChIKey: JVYZFMVZMSBYJB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 457.54, ALogP 3.86, HBA 8, HBD 1, PSA 98.06, QED 0.5
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XOZOBGVZUJFJED-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.36, ALogP 1.82, HBA 7, HBD 5, PSA 154.24, QED 0.26
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(C3CCCN3c3ccccc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: UUTXGQGNXDFLMZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 772.88, ALogP 8.23, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]7O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]7OS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XZVURRUJYUIZCI-HSDHERCRSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1435.55
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccc(Cl)cc1F
InChIKey: AZEXKBDENWMPFV-KARKAFJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 25.86 nM (pChEMBL 7.590000152587891)
Descriptors: MW 507.95, ALogP 6.77, HBA 8, HBD 0, PSA 91.08, QED 0.27
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1ccc(O)c(O)c1
InChIKey: MCPFUTGPZPJDTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 24 hrs in presence of LSP4-2022 by IP-one HTRF assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 341.13, ALogP 3.26, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Oc1ccccc1N1[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2
InChIKey: ADTJZKOHWAHSRJ-KDURUIRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1cc2c[n+](CCO)c3ccc(F)cc3c2cc1C1CC1.[Br-]
InChIKey: MZIAZYLGXIBUHN-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.36, ALogP 3.3, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccc(F)cc1Br
InChIKey: LRWNROGQNHTRNL-KARKAFJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 10.16 nM (pChEMBL 7.989999771118164)
Descriptors: MW 552.4, ALogP 6.88, HBA 8, HBD 0, PSA 91.08, QED 0.24
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(CCN3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SFVAXTDSMFBYNW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 841, ALogP 9.14, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(CNC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIKey: OHILJLFYAQLWHB-XMHGGMMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 559.7, ALogP 6.59, HBA 6, HBD 4, PSA 109.14, QED 0.11
Compound (SMILES): COc1ccc(Br)cc1/C=C1\CC(=O)N(CCCCCCC(=O)NO)C1=O
InChIKey: ZYBRICTUJHDRKX-GXDHUFHOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.31, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.2
Compound (SMILES): Oc1cccc(N2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1
InChIKey: BVLZIQUNGHDQHD-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C1Nc2cccc(OC3CCNCC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: GEWYCLDNMSKZLN-GDNBJRDFSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.42, ALogP 3.19, HBA 4, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccn(-c3cc[nH]n3)c2n1
InChIKey: ZTZBUSHDVKOLBK-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.49, ALogP 2.01, HBA 7, HBD 1, PSA 93.11, QED 0.72
Compound (SMILES): C[n+]1ccc(/C=C/c2cc3c(O)c(c2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5cc(Cl)ccc54)nn2)Cc2cc(/C=C/c4cc[n+](C)cc4)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5cc(Cl)ccc54)nn2)C3)cc1.[I-].[I-]
InChIKey: KBNGTERYJPLKTJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Aromatase by fluorimetric assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1378.47
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)NCC1(C)CCC1
InChIKey: LYUYYIGCZIZIGF-FEFMQSTESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 544.66, ALogP 4.7, HBA 5, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)cc2)S1
InChIKey: ZYUUIRGWDJQOIN-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 489, ALogP 5.06, HBA 8, HBD 2, PSA 101.05, QED 0.28
Compound (SMILES): CN1CCN(CC2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: QMWATNHBLZEORZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.55, ALogP 2.8, HBA 6, HBD 2, PSA 77.81, QED 0.47
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)(C)C
InChIKey: RDXWMBUEAFAGFE-ZJPYXAASSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 432.52, ALogP -0.29, HBA 5, HBD 4, PSA 141.83, QED 0.47
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QICMLQOAMNMJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 404.47, ALogP 2, HBA 6, HBD 0, PSA 87.9, QED 0.62
Compound (SMILES): CNC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: MLIVKNLPWGHWRM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 306.37, ALogP 3.69, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: GQCAXJADSNHZTE-ZOQWVVMKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1194.45
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: SCXVPGZPOLNLJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.51, ALogP 4.64, HBA 4, HBD 3, PSA 68.97, QED 0.44
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCCOC(C)=O)cc1
InChIKey: WOBOYKIYMSMCAD-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.41, ALogP 3.59, HBA 5, HBD 0, PSA 53.35, QED 0.49
Compound (SMILES): Cn1cc2cc(-c3cc4[nH]nc(C5CC5)c4n(-c4ccc(CCO)cc4)c3=O)ccc2n1
InChIKey: IJUGQCXWNVPGBI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.49, ALogP 3.68, HBA 6, HBD 2, PSA 88.73, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3s2)c(NS(=O)(=O)c2cccs2)c1
InChIKey: UYKCLXRCKOZAIU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 445.55, ALogP 4.42, HBA 7, HBD 2, PSA 97.39, QED 0.46
Compound (SMILES): CCN(c1ccccc1)c1n/c(=N/Cc2ccc(-c3ccccc3)o2)ss1
InChIKey: USOABWYTGIGCFB-XDOYNYLZSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 393.54, ALogP 5.72, HBA 6, HBD 0, PSA 41.63, QED 0.39
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCOc2c(Cl)cccc2CN1C#N
InChIKey: XJNFFDONFPGFOJ-VWLOTQADSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 601.92, ALogP 5.6, HBA 6, HBD 0, PSA 86.11, QED 0.35
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccc(C=O)cc4)c3c2)c1
InChIKey: YNLZITIRTUSLKT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 422.49, ALogP 4.82, HBA 4, HBD 2, PSA 87.74, QED 0.36
Compound (SMILES): COc1ccc(C(=O)COc2ccc(C#N)cc2)cc1
InChIKey: JEEUGEXJIUDVJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.28, ALogP 2.83, HBA 4, HBD 0, PSA 59.32, QED 0.78
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC(CN3CCCC3c3ccccc3C3CC3)C2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: LCEQONYGQQAIEI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 805.96, ALogP 7.37, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2ccccc2F)CC1=O
InChIKey: BASSHRJSNDWRAY-KAMYIIQDSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 304.36, ALogP 1.88, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(Oc2sc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)cc1
InChIKey: AHWUOZYNGVHPHP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 18561 nM (pChEMBL 4.730000019073486)
Descriptors: MW 410.45, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): O=c1ccc2c(N3CCC(CCCP(=O)(O)O)CC3)cccc2[nH]1
InChIKey: VILLZRZXKMWJDN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 350.36, ALogP 2.7, HBA 3, HBD 3, PSA 93.63, QED 0.72
Compound (SMILES): CCOc1cc2nc(C3CCOCC3)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: YUMXTONMSBGGNN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 416.43, ALogP 4.21, HBA 6, HBD 1, PSA 77.75, QED 0.65
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)cc4F)CC[C@@H]32)N1
InChIKey: PWJVJLLHAWESRM-LPHOPBHVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.44, ALogP 3.36, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC(C)Cc1cc(-c2cccc(C(=O)Cn3ccnc3C(C)(C)C)c2)c(S(=O)(=O)Nc2ccc(C(F)(F)F)cn2)s1
InChIKey: APINDIDEDNCXCM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 604.72, ALogP 7.21, HBA 7, HBD 1, PSA 93.95, QED 0.2
Compound (SMILES): COc1cccc(CCNC(=O)CSc2nnc(-c3ccc4ncccc4c3)o2)c1
InChIKey: RYRDIUJEXBJZSJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.49, ALogP 3.74, HBA 7, HBD 1, PSA 90.14, QED 0.43
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LBZMBNJBHHGDPN-RSBBXZDCSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1113.28
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1
InChIKey: KTXIDFFZCOJFLJ-JCTONOIOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 522.68, ALogP 3.45, HBA 8, HBD 2, PSA 113.24, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: OHWRTEHAVOEYFM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 855.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 536.06, ALogP 4.7, HBA 7, HBD 2, PSA 122.79, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: AZQPECLSYJSZBG-HQBANKMBSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3929.33
Compound (SMILES): COc1cc2c[n+](CCO)c3ccc(F)cc3c2cc1-c1cc(C)cc(C)c1.[Br-]
InChIKey: CLVOGNDPWHIESE-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.45, ALogP 4.7, HBA 2, HBD 1, PSA 33.34, QED 0.41
Compound (SMILES): CC(C)(O)C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIKey: FNUBWOUKUKFFBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 22.66 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.46, ALogP 2.81, HBA 9, HBD 2, PSA 97.56, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccccc3O)cc2)CC1
InChIKey: JLXNRYJYNANFLI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 311.39, ALogP 2.4, HBA 4, HBD 2, PSA 55.81, QED 0.85
Compound (SMILES): O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1CN1CCOCC1
InChIKey: LBLGMVCPRZTJIF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 501.41, ALogP 3.5, HBA 5, HBD 1, PSA 68.88, QED 0.59
Compound (SMILES): O=C(O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)Oc2ccc3ccccc3c2)[C@@H]1c1ccccc1
InChIKey: XDPUIEAUXGVEOS-VEYUFSJPSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human recombinant FABP3 assessed as inhibition constant
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 422.48, ALogP 5.64, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1
InChIKey: FWFLFPVICJSHMI-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 425.53, ALogP 3.76, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccsc1
InChIKey: FFTSIVFHLPBOHB-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 448.55, ALogP 3.94, HBA 6, HBD 1, PSA 85.67, QED 0.3
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3)ccc21
InChIKey: AJPKGUCYWOAPGZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by HTS assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 407.45, ALogP 2.69, HBA 5, HBD 2, PSA 101.03, QED 0.54
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4=NN(c5ccccc5F)C(=O)C4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: LNMBRQGSUPEUQX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by kinome scan-based assay
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 657.72, ALogP 6.79, HBA 8, HBD 1, PSA 105.59, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QJFIQWBYVBTISQ-TXAVNGFNSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.186 nM (pChEMBL 9.729999542236328)
Descriptors: MW 3925.39
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: SYWHJNMLFZEZSO-HQOMRLKYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1208.48
Compound (SMILES): Cc1cc(-c2nccn2Cc2cccc(Cl)c2)cn(C)c1=O
InChIKey: DZYBKFPPZFVJKL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.79, ALogP 3.26, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)NC(C4CCOCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: IGNYMGBSLHUODJ-ABUZLUSGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 890.08, ALogP 8.69, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1
InChIKey: VGOWEVQJMDIRDA-CRICUBBOSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Binding affinity FABP5 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.96, ALogP 5.48, HBA 4, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): CC(C)Cc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: UNILCGKEUKJHBD-QLKFWGTOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 876.09, ALogP 9.01, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): Nc1cc2c3c(cccc3c1)C(=O)N(N)C2=O
InChIKey: KGGKULXCFQNQPE-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human leukocyte MPO chlorinating activity using hydrogen peroxide as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 227.22, ALogP 0.89, HBA 4, HBD 2, PSA 89.42, QED 0.3
Compound (SMILES): O=C1Nc2cccc(NCc3ccccc3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: XTTFYFSIKHGJHO-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 15440 nM (pChEMBL 4.809999942779541)
Descriptors: MW 366.42, ALogP 4.67, HBA 3, HBD 3, PSA 69.81, QED 0.46
Compound (SMILES): Cc1cccc(Cn2ccnc2-c2cc(C)c(=O)n(C)c2)n1
InChIKey: KVNZWKKVOXSVOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.36, ALogP 2.31, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(N4CCCCC4)cc3)nn2)cc1F
InChIKey: IDHAZZFTZAUQFA-UULHHVIKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 409.48, ALogP 4.18, HBA 5, HBD 1, PSA 45.98, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(O)(CO)CC2)c2c1CCCC2
InChIKey: HMRYHSCJKFERQE-UHFFFAOYSA-N
Target: Retinol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09455
Assay: Binding affinity to CRBP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.46, ALogP 1.08, HBA 5, HBD 2, PSA 87.07, QED 0.84
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FUCFCQJDVXDRBH-QVROBHNXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1030.06