lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(OCCN(C)C)ncc2n1
InChIKey: RWUUTVZPCZBYDQ-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.68, ALogP 5.24, HBA 8, HBD 1, PSA 66.41, QED 0.33
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1cn(C2CCC2)c2ncccc12
InChIKey: OHTURKJJWKUXPN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 410.57, ALogP 4.54, HBA 6, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1c1ccccc1
InChIKey: VHMDRYLVGFQCNJ-ZYMOGRSISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki > 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 379.42, ALogP 0.96, HBA 4, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MAVXCUZEACZPKL-ULZAYWNVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3611 nM (pChEMBL 5.440000057220459)
Descriptors: MW 2785.42
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CCC5)noc4c3)n[nH]c2c1
InChIKey: OLSPMXKEUIQWLE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 305.34, ALogP 4.11, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(Cl)c1)C(=O)O
InChIKey: KXAFMFJDBDVHMD-UKTHLTGXSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 240.65, ALogP 1.78, HBA 4, HBD 2, PSA 78.76, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3ocnc13)c1cc(Br)ccc1O2
InChIKey: RIZJMWVMHBVNPK-SFHVURJKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.38, ALogP 4.84, HBA 6, HBD 1, PSA 93.9, QED 0.54
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: UEOFJEQRMLNIOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 464.82, ALogP 3.79, HBA 5, HBD 3, PSA 141.08, QED 0.49
Compound (SMILES): N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: GVCMQAGJENAFLK-ZOQUXTDFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 401.21, ALogP -2.54, HBA 9, HBD 6, PSA 214.4, QED 0.27
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(C1CCCC1)(N1CCC[C@H](N)C1)C(=O)N2
InChIKey: QTBZMJQWSAUTTA-XNUZUHMRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated histone peptide binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (1 to 477 residues) (unknown origin) expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.52, ALogP 3.72, HBA 5, HBD 2, PSA 84.39, QED 0.83
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)OCCNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: MRPFUFJPSBRDSB-KKURZPJASA-N
Target: SPRY domain-containing SOCS box protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88838
Assay: Binding affinity to recombinant GST-tagged mouse SPSB2 (12 to 224 residues) expressed in Escherichia coli BL21 (DE3) by ITC method
Measurement: Kd = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 614.61, ALogP -5.41, HBA 10, HBD 9, PSA 321.3, QED 0.11
Compound (SMILES): N=C(CCl)NCCOC(=O)NCc1cccc(-c2ccccc2)c1
InChIKey: XOPFZBSGTNUENT-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of recombinant human GST-tagged PAD4 expressed in Escherichia coli BL21-DE3 pLysS assessed as reduction in reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 345.83, ALogP 3.39, HBA 3, HBD 3, PSA 74.21, QED 0.31
Compound (SMILES): Cc1n[nH]c(C)c1-c1cncc(-c2ccc(C(N)=O)c(OC(C)C)c2)c1
InChIKey: VQZTVBGPAZGVHT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 350.42, ALogP 3.64, HBA 4, HBD 2, PSA 93.89, QED 0.73
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(C(F)(F)F)nc4)CC3)n[nH]c2N1
InChIKey: RPURTRZOJJQURL-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 449.36, ALogP 3.3, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): Cn1ccc2ccc(-c3ccc4cnn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21
InChIKey: CMISWWSNLLXHHC-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.43, ALogP 5.08, HBA 4, HBD 1, PSA 60.05, QED 0.46
Compound (SMILES): COc1ccc2[nH]c3nc4c(c(N)c3c2c1)CCCC4
InChIKey: YKEPKFWKYHJUNN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Irreversible inhibition of MAOA (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 267.33, ALogP 3.19, HBA 3, HBD 2, PSA 63.93, QED 0.71
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: WCLUQDIEECAJLM-IODNYQNNSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 399.34, ALogP 2.51, HBA 5, HBD 2, PSA 88.68, QED 0.77
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: RZKCNEDQQWACPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 513.09, ALogP 5.74, HBA 6, HBD 1, PSA 49.22, QED 0.37
Compound (SMILES): CCCC[Te]CC(O)COc1ccc(S(N)(=O)=O)cc1
InChIKey: ZNSHNQFDKSDPPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 414.98
Compound (SMILES): CC1(C)[N+]([O-])=c2cc([N+](=O)[O-])cc(Br)c2=[N+]1[O-]
InChIKey: OBCAFCBEEOTHQY-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 302.08, ALogP 0.08, HBA 4, HBD 0, PSA 95.28, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N(C)CC(N)=O
InChIKey: DJDYYRCDADRIMG-ASJNDNEYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins in presence of 10% FBS by pathhunter assay
Measurement: EC50 = 56.94 nM (pChEMBL 7.25)
Descriptors: MW 1336.69
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccc(F)cc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: IKVZDXTWKNXDNH-OMUDAWCKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 515.55, ALogP 2.65, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): Cn1ncc(Cl)c1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)c1
InChIKey: YHINZNSUFMIUDM-DOTOQJQBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 435.38, ALogP 4.33, HBA 5, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): c1cc(-c2cc(NC3CCCC3)c3ccncc3n2)ccn1
InChIKey: VSMXTOSKEAQWJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 290.37, ALogP 4.05, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(-c3ncc(C(=O)O)c(=O)[nH]3)cc2C#N)cc1
InChIKey: IDYPCDRYMBKRSI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 403.44, ALogP 3.88, HBA 5, HBD 2, PSA 116.07, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: QEQMCSRVZIENDX-QKAVZDCKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1774.07
Compound (SMILES): Nc1ccc(SCCc2ccccc2)cc1C(=O)O
InChIKey: BYMGSGBVTUGGJI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 273.36, ALogP 3.3, HBA 3, HBD 2, PSA 63.32, QED 0.65
Compound (SMILES): NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(C(=O)O)c1
InChIKey: JXZJEOCXQIMIJO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 331.37, ALogP 3.74, HBA 2, HBD 2, PSA 80.39, QED 0.75
Compound (SMILES): Cc1cnn(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cccc(C(N)=O)c3)cc2)c1
InChIKey: PAWRIPYNECDBNA-FGZHOGPDSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.51, ALogP 3.91, HBA 5, HBD 2, PSA 107.08, QED 0.58
Compound (SMILES): FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC[C@H](NC(=S)Nc4cccnc4)C3)c2Cl)c(Cl)c1
InChIKey: QSIQKTWTIMWDNS-HNNXBMFYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.41, ALogP 6.43, HBA 6, HBD 2, PSA 71.54, QED 0.34
Compound (SMILES): CCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)s1
InChIKey: NDNQDCVGROLIQH-OZNCUSTMSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.45, ALogP -0.54, HBA 7, HBD 4, PSA 116.09, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: WLYZLIOEXLKFTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 492.87, ALogP 4.27, HBA 6, HBD 2, PSA 130.08, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ZECOUFKRENMHJW-MKZAOQATSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2069.47
Compound (SMILES): Cc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DRQHRPOTAKQHEV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 338.8, ALogP 3.93, HBA 4, HBD 2, PSA 81.57, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F
InChIKey: QSGGLDBSUMGKMH-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 519.45, ALogP 3.61, HBA 5, HBD 3, PSA 101.56, QED 0.54
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccnc2)no1
InChIKey: RQTNTDFJMMYOGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.35, ALogP 2.08, HBA 6, HBD 0, PSA 93.37, QED 0.72
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)cccc1F
InChIKey: JQLGOBIJUHJACW-DURWQBQJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 798.77, ALogP 3.52, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): CC(=O)CN1C(=O)NC(C)(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: BXTAXKYAIJUZNP-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.35, ALogP -0.31, HBA 5, HBD 2, PSA 126.64, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNC(=O)C23CC4(C)CC(C)(CC(N)(C4)C2)C3)ccc1O
InChIKey: WWUVHXAPEUOFQX-FNORWQNLSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1a/GluN2A (unknown origin) expressed in Xenopus laevis oocytes at -60 mV holding potential by voltage clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.57, ALogP 2.72, HBA 5, HBD 4, PSA 113.68, QED 0.38
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5[nH]ccc45)CC3)cc2N1
InChIKey: GLEZZSAETATKRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor (unknown origin) assessed as increase in beta-arrestin-2 recruitment after 20 mins measured for 1 sec by BRET-based luciferase reporter gene assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 418.54, ALogP 4.03, HBA 4, HBD 2, PSA 60.6, QED 0.57
Compound (SMILES): CNCC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1
InChIKey: XODXZJMPOZWNOP-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.53, ALogP 1.07, HBA 8, HBD 2, PSA 113.52, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3nccnc32)cc1
InChIKey: HTQDYACJEYQFAW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.4, ALogP 3.4, HBA 6, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZGUAQQLDBYOXLG-DEDYPNTBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 175.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 388.45, ALogP 0.93, HBA 6, HBD 2, PSA 114.09, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1NC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIKey: HTFIKJVKPJTXHW-HBPKSMBPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 745.11, ALogP 11.91, HBA 2, HBD 4, PSA 82.26, QED 0.19
Compound (SMILES): C=CCCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: SSWISEYERDCPDG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.58, ALogP 5.97, HBA 7, HBD 3, PSA 123.89, QED 0.21
Compound (SMILES): c1ccc(N2CCN(c3nc(NC4CCN(Cc5ccc6ccccc6c5)CC4)c4ccccc4n3)CC2)cc1
InChIKey: VQFMNCCAPYSSIG-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of recombinant human DNMT1 using biotinylated DNA duplex as substrate measured after 2 hrs in presence of Adomet/[methyl-3H]Adomet by topcount method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.7, ALogP 6.19, HBA 6, HBD 1, PSA 47.53, QED 0.28
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cc(O)cc(Cl)c2)CC1
InChIKey: NFMNBTDJGVWTTK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.25, ALogP 4.43, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): C#CCN(CC(=O)NCCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O)C(=O)CCC1(C)N=N1
InChIKey: UBBDRMRCYYMYHT-UVNLRBHVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 18730 nM (pChEMBL 4.730000019073486)
Descriptors: MW 673.77, ALogP 3.18, HBA 8, HBD 2, PSA 145.13, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2-c2cn(-c3ccccc3OC)nn2)cc1
InChIKey: CUNZSDDPNJDFBM-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 421.48, ALogP 3.78, HBA 7, HBD 0, PSA 83.31, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1OC
InChIKey: SZVNLODEUNSKQI-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.51, ALogP 4.67, HBA 9, HBD 1, PSA 100.12, QED 0.32
Compound (SMILES): O=C(O)CCCCCNn1nnc2ccccc21
InChIKey: ORPGHKGCVVGSIW-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 248.29, ALogP 1.62, HBA 5, HBD 2, PSA 80.04, QED 0.73
Compound (SMILES): COc1ccc(OCCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: OCFAISWIUDZBGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.49, ALogP 3.4, HBA 4, HBD 1, PSA 57.8, QED 0.63
Compound (SMILES): COc1ncccc1C(=O)Nc1cnc(C(=O)N(C)C)cc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: BZWZIHDBTPHSPG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.53, ALogP 3.77, HBA 7, HBD 1, PSA 96.89, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCC1CCOCC1
InChIKey: QHIKSCZNGNUWLG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 438.93, ALogP 2.97, HBA 5, HBD 2, PSA 107.72, QED 0.69
Compound (SMILES): N#Cc1ccc2cc(C(=O)Nc3cccc4[nH]ccc34)sc2c1
InChIKey: RJEUPXJPZZGLLJ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 317.37, ALogP 4.51, HBA 3, HBD 2, PSA 68.68, QED 0.57
Compound (SMILES): COc1ccc(NC(=N)NC2(C(=O)N3CCN(C(C)=O)CC3)CCCCC2)cc1
InChIKey: IEYXYKRAGRFJLX-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 401.51, ALogP 2.03, HBA 4, HBD 3, PSA 97.76, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1OC
InChIKey: CITLVTOGJVFBEV-RQZCQDPDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 = 31530 nM (pChEMBL 4.5)
Descriptors: MW 316.31, ALogP 1.88, HBA 6, HBD 3, PSA 100.38, QED 0.58
Compound (SMILES): Cl.Cl.Clc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1
InChIKey: SWHYEZBPXJPBPZ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal homogenate assessed as reduction in [3H]DA uptake after 8 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 363.33, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCOCC1
InChIKey: SDBKXISCDRGYFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 509.99, ALogP 3.88, HBA 9, HBD 1, PSA 104.41, QED 0.42
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O2)c(=O)n1
InChIKey: DYRDWMNLUJYIFG-LKEWCRSYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.21, ALogP -1.19, HBA 9, HBD 5, PSA 194.43, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(COc2ccc(CCn3ccnc3)cc2)cc1
InChIKey: ZNFDOQSHBGFBOO-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Inhibition of human recombinant HO-1 by spectrometry based assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 346.35, ALogP 4.72, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2-c2noc(=O)[nH]2)c(Cl)c1
InChIKey: SWNYIUSVPDIGEZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.25, ALogP 5.35, HBA 6, HBD 2, PSA 96.95, QED 0.46
Compound (SMILES): FC(F)(F)Cc1cc2c(N3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: VURGVRRUQDUOHY-PKOBYXMFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 211.35 nM (pChEMBL 6.670000076293945)
Descriptors: MW 432.51, ALogP 4.91, HBA 5, HBD 1, PSA 41.05, QED 0.62
Compound (SMILES): CO[C@]1(c2ncc(F)cc2C(F)F)C=C(C#N)C(=O)C(C)(C)C1
InChIKey: BWBVUTUOBHKJGA-MRXNPFEDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured after 18 hrs by steady-Glo luciferase assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 324.3, ALogP 3.45, HBA 4, HBD 0, PSA 62.98, QED 0.85
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: VSBFNECEOCOOHP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 454.04, ALogP 5.4, HBA 4, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): CN1CCN(c2nc(-c3cc(Cl)ccc3Cl)nc3[nH]cnc23)CC1
InChIKey: DASFGALMSCXHMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO-A1 cells incubated for 60 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.25, ALogP 3.08, HBA 5, HBD 1, PSA 60.94, QED 0.76
Compound (SMILES): O=C(OC1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: TZZDHZGSAPEIAO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.58, ALogP 4.15, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): COc1ccc2c(c1)-c1nc(C#N)c(C#N)nc1C2=O
InChIKey: VLTOEDJMHWVFER-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.23, ALogP 1.44, HBA 6, HBD 0, PSA 99.66, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(N)nc1C)cn2S(=O)(=O)c1cccc2ccccc12.Cl
InChIKey: SJGAYHFYNRZIAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.51, ALogP 4.32, HBA 6, HBD 2, PSA 103, QED 0.44
Compound (SMILES): Cc1nccc(Sc2c(N)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c2=O)c1Cl
InChIKey: PMWMMYBAECEPMB-BLLLJJGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451, ALogP 2.2, HBA 9, HBD 2, PSA 112.29, QED 0.73
Compound (SMILES): CCn1cncc1-c1c[nH]c2cccc(F)c12
InChIKey: KUSKQKUCGGDAAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 5623 nM (pChEMBL 5.25)
Descriptors: MW 229.26, ALogP 3.19, HBA 2, HBD 1, PSA 33.61, QED 0.72
Compound (SMILES): C[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: VBFFDKAIRMBTNY-WYRCATOASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 859.2, ALogP 10.93, HBA 6, HBD 4, PSA 159.1, QED 0.07
Compound (SMILES): O=C(CC1CC1)Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12
InChIKey: SUYHBFDOKXJCSC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 410.5, ALogP 3.87, HBA 4, HBD 3, PSA 103.95, QED 0.55
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: UUHDHVLJTZIDJZ-HNNXBMFYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 481.5, ALogP 3.06, HBA 5, HBD 2, PSA 130.12, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCCN=C=S)cc3F)nc2n1C1CCCC1
InChIKey: JYNYRSICWVGSBY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 565.72, ALogP 5.91, HBA 8, HBD 2, PSA 104.51, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: SDNLSZGWQUTRAC-SICKQQNVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 2418.79
Compound (SMILES): Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(C4CCCCC4)c3cc12
InChIKey: DOYTXALPOSQSMU-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human immunoproteasome beta 5i subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 120 mins by fluorescence based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 383.43, ALogP 4.97, HBA 7, HBD 0, PSA 86.45, QED 0.45
Compound (SMILES): N=C(N)N1CC(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)C1
InChIKey: IYCJAQZQGWQTFO-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 494.49, ALogP 4.42, HBA 6, HBD 3, PSA 126.97, QED 0.23
Compound (SMILES): O=C1c2ccccc2-c2ccccc2C1(Cl)Cl
InChIKey: QANSXTMDJJDZDU-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.12, ALogP 4.18, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1
InChIKey: NQWCDPUWUGDETK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 340.43, ALogP 1.98, HBA 5, HBD 1, PSA 61.46, QED 0.93
Compound (SMILES): COCCOc1ccc(-c2cccc(CNc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: KHPVXUFCSWBCER-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 439.48, ALogP 4.9, HBA 5, HBD 2, PSA 77.02, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(NCCCOc3ccc(/C=C/C(=O)NO)cc3OC)cc3c2[nH]c2ccccc23)cc1
InChIKey: CCPFKWUNWBGWFI-OQLLNIDSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.6, ALogP 5.8, HBA 7, HBD 4, PSA 117.73, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: GLSNSYBVDOILPE-VUFWOKEJSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 0.304 nM (pChEMBL 9.520000457763672)
Descriptors: MW 2386.27
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: KITQWBIFOIKVCM-FXBCZQQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR in HEK293 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.61, ALogP 5.21, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: BHEHUUMZBIWAAD-OEWZEKQLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2656.1
Compound (SMILES): COC(=O)C(C)(C)Oc1ccc(CCc2ncc(CC(C)(C)C)[nH]2)cc1
InChIKey: LXCVTWQJIAIWKR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 358.48, ALogP 4.11, HBA 4, HBD 1, PSA 64.21, QED 0.76
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)c2c(=O)n1-c1ccc(F)cc1
InChIKey: OWJRWSURUBTCKB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 505.91, ALogP 6.14, HBA 7, HBD 2, PSA 95.06, QED 0.3
Compound (SMILES): CC(=O)/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)S1
InChIKey: JGMVYZPHPPNLGF-RIYZIHGNSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 356.36, ALogP 2.75, HBA 5, HBD 2, PSA 108.97, QED 0.82
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cnn(C)c1
InChIKey: SPTULSWPMFMBMG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 417.47, ALogP 2.41, HBA 8, HBD 2, PSA 112.88, QED 0.52
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)c12)CCC3
InChIKey: UYXOAGBZVROYAJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.9, ALogP 5.34, HBA 5, HBD 2, PSA 85.83, QED 0.41
Compound (SMILES): COc1ccc(CCNc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: JANBQMJWCBWJKS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 4.96, HBA 4, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): O=C(CN1CCOCC1)Nc1cccc(OC2CCN(C3CCC3)CC2)c1
InChIKey: MAMYYKFGDRAMFJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 212.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 373.5, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): COC(=O)C(C)CCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: UKIATPGUBXMJLS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.4, ALogP 3.71, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): Clc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIKey: PCRZAERIRCDHEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.85, ALogP 3.96, HBA 4, HBD 1, PSA 49.74, QED 0.6