lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COP(=O)(OC)OCCOc1ccc(C=O)cc1
InChIKey: AOTAHPYQHUMWDK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase assessed as oxidation of L-DOPA by spectrophotometry
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 274.21, ALogP 2.3, HBA 6, HBD 0, PSA 71.06, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1cccs1
InChIKey: DWYFUJJWTRPARQ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 188.25, ALogP 2.98, HBA 2, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N[C@H]1CCOC1=O
InChIKey: UKODXSIQIJZFFJ-AWEZNQCLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at GFP-fused LasR in Pseudomonas aeruginosa PAO-JP2 co-expressing LVAgfp plasmid by fluorescence assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 286.33, ALogP 1.92, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): O=C(CC1C=CCC1)N[C@H]1CCOC1=O
InChIKey: CPYCQGIBKUZQGH-GKAPJAKFSA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Inhibition of Agrobacterium tumefaciens TraR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 209.25, ALogP 0.77, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): C=C(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cc(N)cc2C)CSC1(C)C
InChIKey: YCDHYYBDJVMMOY-SCTDOJESSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 568.74, ALogP 2.73, HBA 7, HBD 4, PSA 133.99, QED 0.24
Compound (SMILES): CC[C@H](C1CC1)n1cc(C#N)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: QYGUHTHFIXOOGG-MRXNPFEDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 353.43, ALogP 3.24, HBA 7, HBD 1, PSA 92.83, QED 0.86
Compound (SMILES): COc1nc(C)c(Nc2nc(C#N)cn([C@H](C)C3CC3)c2=O)cc1C
InChIKey: CLRRTXABLKAYGU-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.4, ALogP 2.85, HBA 7, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1OC(F)F
InChIKey: VAGNIGUPUKCGAY-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 384.81, ALogP 4.22, HBA 6, HBD 1, PSA 69.04, QED 0.81
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: ARMCPRYGJUZWON-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at GFP-fused LasR in Pseudomonas aeruginosa PAO-JP2 co-expressing LVAgfp plasmid by fluorescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 298.14, ALogP 1.42, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: WHAZSYWKCSEYRK-CQSZACIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 378.86, ALogP 3.26, HBA 7, HBD 1, PSA 78.27, QED 0.8
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O
InChIKey: HGVBNYJGSACRNS-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 398.84, ALogP 4.61, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): COC[C@@H](C)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O
InChIKey: DZTDHMGXIRVSAW-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.8, ALogP 3.46, HBA 7, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O
InChIKey: CBVDPVDNACOCTI-ZDUSSCGKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 414.84, ALogP 3.85, HBA 7, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: WHAZSYWKCSEYRK-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 378.86, ALogP 3.26, HBA 7, HBD 1, PSA 78.27, QED 0.8
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: AOQNUAUZFQJNHU-CQSZACIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 362.86, ALogP 4.02, HBA 6, HBD 1, PSA 69.04, QED 0.84
Compound (SMILES): COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O
InChIKey: CBVDPVDNACOCTI-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 414.84, ALogP 3.85, HBA 7, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): Cc1nc(OC(F)F)c(C#N)cc1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: OKVMTKHOKCHPDT-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 395.8, ALogP 3.79, HBA 7, HBD 1, PSA 92.83, QED 0.8
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in CHO cell membranes assessed as inhibition of U50488-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by U50488 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C
InChIKey: HZQXIFKODCGWDP-LLVKDONJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 348.83, ALogP 3.63, HBA 6, HBD 1, PSA 69.04, QED 0.89
Compound (SMILES): COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C#N)c(OC(F)F)nc2C)c1=O
InChIKey: IJMQDYTVFNQBFD-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor in human Y79 cells assessed as inhibition of CRF-stimulated cAMP production after 30 mins by HTRF analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 425.82, ALogP 3.41, HBA 8, HBD 1, PSA 102.06, QED 0.69
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2
InChIKey: GMCICJZIANWTML-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 472.59, ALogP 4.8, HBA 6, HBD 0, PSA 67.79, QED 0.51
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C
InChIKey: OHIFKDNMHSXJFA-XAOJMSMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 479.67, ALogP 3.89, HBA 5, HBD 3, PSA 76.04, QED 0.59
Compound (SMILES): COC[C@@H](C)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: XPRBDJQOFHMNKA-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.82, ALogP 2.87, HBA 7, HBD 1, PSA 78.27, QED 0.86
Compound (SMILES): C=C(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C
InChIKey: RHMLREYDXTWPKC-OEMFJLHTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 525.67, ALogP 2.78, HBA 6, HBD 4, PSA 118.97, QED 0.37
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C#N)c(OC(F)F)nc2C)c1=O
InChIKey: IJMQDYTVFNQBFD-ZDUSSCGKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 425.82, ALogP 3.41, HBA 8, HBD 1, PSA 102.06, QED 0.69
Compound (SMILES): CCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: FTMZLSDESAOPSZ-VIFPVBQESA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C6-HSL
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 213.28, ALogP 1.39, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccncn2)CC3)c1
InChIKey: DDUAZQDCAKMWPF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 472.59, ALogP 4.8, HBA 6, HBD 0, PSA 67.79, QED 0.51
Compound (SMILES): COC[C@H](C1CC1)n1cc(C#N)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: GATWWAXZRLFSLI-MRXNPFEDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.43, ALogP 2.48, HBA 8, HBD 1, PSA 102.06, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCOC(N)=O
InChIKey: PDUKFPGOWQTJGR-RJHNKFTKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 540.51, ALogP 0.9, HBA 7, HBD 5, PSA 197.59, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)CN1CCOCC1
InChIKey: LVAKGQMTCYIDNP-AAQIQCDNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 637.67, ALogP 0.78, HBA 8, HBD 5, PSA 200.83, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)CN(Cc1ccccc1)Cc1ccccc1
InChIKey: NPJPHFZTIUODRY-CAASSERTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 747.83, ALogP 4.15, HBA 7, HBD 5, PSA 191.6, QED 0.09
Compound (SMILES): COc1cc(Nc2cc(Oc3cccnc3)ccn2)cc(OC)c1OC
InChIKey: RJOVWAKDUXCTGH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.38, ALogP 4.04, HBA 7, HBD 1, PSA 74.73, QED 0.69
Compound (SMILES): COc1cc(Nc2cc(Oc3ccc(C)nc3)ccn2)cc(OC)c1OC
InChIKey: FUUAJSSRXYXCAH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.41, ALogP 4.35, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1
InChIKey: ODCAEXNEGXTNBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 327.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CN1CCC=C(C2SCC(=O)N2c2ccc(C(=O)O)cc2)C1
InChIKey: DSIUEBOOSISOCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 318.4, ALogP 2.05, HBA 4, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCCS(N)(=O)=O
InChIKey: BIUMMESSLVTNDI-BNLMJFGMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 574.59, ALogP 0.49, HBA 7, HBD 5, PSA 205.43, QED 0.13
Compound (SMILES): COc1cc(Nc2cc(Oc3cccnc3C)ccn2)cc(OC)c1OC
InChIKey: PBSZPICVYFKXCZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.41, ALogP 4.35, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): COc1ccccc1Nc1cc(Oc2cc(C)c(C)nc2-c2ccccn2)ccn1
InChIKey: TWHDGQOWPWNNCU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.47, ALogP 5.7, HBA 6, HBD 1, PSA 69.16, QED 0.45
Compound (SMILES): CC1(C)N=C(N)NC(Nc2ccc(Br)cc2)=N1
InChIKey: NZEZISMBIMCMOR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): Cc1ccccc1NC1=NC(N)=NC(C)(C)N1
InChIKey: BSBZXWIQLSREJM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.3, ALogP 1.42, HBA 5, HBD 3, PSA 74.8, QED 0.68
Compound (SMILES): Cc1cccc(NC2=NC(N)=NC(C)(C)N2)c1
InChIKey: FTOZHDVIBQNOEF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.3, ALogP 1.42, HBA 5, HBD 3, PSA 74.8, QED 0.68
Compound (SMILES): Cc1ccc(NC2=NC(N)=NC(C)(C)N2)cc1
InChIKey: YPGKBEFAUYJKSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.3, ALogP 1.42, HBA 5, HBD 3, PSA 74.8, QED 0.68
Compound (SMILES): CN1CCC=C(C2SCC(=O)N2c2ccc(Nc3ccccc3)cc2)C1
InChIKey: MPQZILZHYZIGDB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 365.5, ALogP 4.1, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ccccc4S(C)(=O)=O)cc23)n1
InChIKey: HNSNAZPWBJZUIR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.44, ALogP 3.3, HBA 8, HBD 1, PSA 99, QED 0.55
Compound (SMILES): O=Cc1cccc(C(=O)O)c1
InChIKey: UHDNUPHSDMOGCR-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibition of human uracil DNA glycosylase using fluorescent DNA substrate
Measurement: Ki = 10000000 nM (pChEMBL 2)
Descriptors: MW 150.13, ALogP 1.2, HBA 2, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3ccc(F)cc3)c2)c(-c2ccccn2)nc1C
InChIKey: GEDJWDMJHOZAHV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.43, ALogP 5.83, HBA 5, HBD 1, PSA 59.93, QED 0.47
Compound (SMILES): Cc1ccc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(C)n1
InChIKey: UEOZXMAOIHDDQE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 370.43, ALogP 3.28, HBA 6, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
InChIKey: QGWNDRXFNXRZMB-GIMIYPNGSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1b GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 443.2, ALogP -2.45, HBA 12, HBD 7, PSA 252.57, QED 0.23
Compound (SMILES): NC1=NC2(CCCCC2)N(c2ccccc2)C(N)=N1
InChIKey: PAOQYQJSNZBMSM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.34, ALogP 1.8, HBA 5, HBD 2, PSA 80, QED 0.8
Compound (SMILES): CN1CCC=C(C2SCC(=O)N2c2ccc([N+](=O)[O-])cc2)C1
InChIKey: DBOYGBHYMWFPQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 319.39, ALogP 2.26, HBA 5, HBD 0, PSA 66.69, QED 0.49
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ncccc4Br)cc23)n1
InChIKey: MEUYOPBFTQWYFU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.24, ALogP 4.06, HBA 7, HBD 1, PSA 77.75, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CN)CCC(N)=O
InChIKey: VOICGRCCUNNZFV-ZAGLUKGXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 567.58, ALogP 0.4, HBA 7, HBD 6, PSA 214.38, QED 0.14
Compound (SMILES): CC(=O)NC[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1
InChIKey: LUCHFNOZPQLKLD-RUWSBMKBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 609.62, ALogP 0.58, HBA 7, HBD 6, PSA 217.46, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O
InChIKey: XIKMNNCEEUYYBN-ZQKGYVOESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 564.58, ALogP 1.32, HBA 6, HBD 5, PSA 188.36, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(C)C
InChIKey: FTZKYMFEEYWHRD-BWOQOAMGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 592.63, ALogP 1.96, HBA 6, HBD 5, PSA 188.36, QED 0.16
Compound (SMILES): CC(C)C[C@H](CCC(N)=O)NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1
InChIKey: LOBJEILQZGXGQM-SQNYFUETSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 606.66, ALogP 2.35, HBA 6, HBD 5, PSA 188.36, QED 0.15
Compound (SMILES): CCCC[C@H](CCC(N)=O)NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1
InChIKey: LWFVNZQBOMZGKL-BRYZBEPTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 606.66, ALogP 2.49, HBA 6, HBD 5, PSA 188.36, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)[C@@H](C)O
InChIKey: KWJJPRVHFBSGLV-CAFPSVSOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 594.6, ALogP 0.68, HBA 7, HBD 6, PSA 208.59, QED 0.13
Compound (SMILES): CC(=O)OC[C@H](CCC(N)=O)NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1
InChIKey: PXYHGCNIHUICCB-FYJRAYEDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 622.61, ALogP 0.86, HBA 8, HBD 5, PSA 214.66, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)COCc1ccccc1
InChIKey: IFSGXKBOZIROKK-JLEXZSOGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 670.7, ALogP 2.52, HBA 7, HBD 5, PSA 197.59, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccccc1
InChIKey: SIYQPPOBIWXTLC-SNBLTDCOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 684.73, ALogP 2.9, HBA 7, HBD 5, PSA 197.59, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCOCc1ccccc1
InChIKey: STTDGHNHQFLQEZ-YTQIZTLQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 599.62, ALogP 2.88, HBA 6, HBD 4, PSA 154.5, QED 0.15
Compound (SMILES): NC1=NC2(CCCCC2)N(c2ccccc2Cl)C(N)=N1
InChIKey: VNJVTMWIQSKGCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.79, ALogP 2.45, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ccc(F)cc4F)cc23)n1
InChIKey: REXDHEBHLNGIGV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.33, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)cn1
InChIKey: ZUYWFBJBQWODEQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.45, ALogP 3.81, HBA 8, HBD 1, PSA 106.96, QED 0.51
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C#N)C1c1cccs1
InChIKey: YKVPEDPSIBRJCY-AUWJEWJLSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.51, ALogP 1.98, HBA 8, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(B(O)O)cc(C(=O)O)c1
InChIKey: VLACTQRNKKMTNP-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura sp. R39 penicillin-binding protein preincubated for 60 mins before addition of substrate mixture of (R)-[2-(benzoylamino)propionylsulfanyl]acetic acid and 5,5'-dithiobis(2-nitrobenzoic acid)
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 299.09
Compound (SMILES): O=C(O)c1cc(NC(=O)c2ccccc2)cc(B(O)O)c1
InChIKey: GAEHJOJWXGGCIZ-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura sp. R39 penicillin-binding protein preincubated for 60 mins before addition of substrate mixture of (R)-[2-(benzoylamino)propionylsulfanyl]acetic acid and 5,5'-dithiobis(2-nitrobenzoic acid)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 285.06
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3ccccc3N3CCOCC3)c2)c(-c2ccccn2)nc1C
InChIKey: KRRQSGNCPSWLHB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 453.55, ALogP 5.53, HBA 7, HBD 1, PSA 72.4, QED 0.41
Compound (SMILES): COc1cccc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)c1
InChIKey: JJXWWXLOMVDRLF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.47, ALogP 5.7, HBA 6, HBD 1, PSA 69.16, QED 0.45
Compound (SMILES): COc1ccccc1NC1=NC(N)=NC(C)(C)N1
InChIKey: FGYZNLXWFDNKDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.3, ALogP 1.12, HBA 6, HBD 3, PSA 84.03, QED 0.73
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4F)cc23)n1
InChIKey: IASPBPPPOAHMMS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.33, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1
InChIKey: ISEKBEAABDINBR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.43, ALogP 3.44, HBA 8, HBD 1, PSA 99, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3cnc(Cl)cn3)c2c1
InChIKey: IFNNKNURSXXLRT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.86, ALogP 4.15, HBA 8, HBD 1, PSA 106.96, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: MYAWYPJWTGJXHG-RRUDCUFVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 453.43, ALogP 1.18, HBA 5, HBD 4, PSA 159.26, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCCC(=O)NO
InChIKey: CZVXAAXJTBDACM-UNERYHBUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 554.54, ALogP 1.09, HBA 7, HBD 6, PSA 194.6, QED 0.07
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(B(O)O)cc(C(=O)O)c1
InChIKey: CNFQUZRMTMDKNO-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura sp. R39 penicillin-binding protein preincubated for 60 mins before addition of substrate mixture of (R)-[2-(benzoylamino)propionylsulfanyl]acetic acid and 5,5'-dithiobis(2-nitrobenzoic acid)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 315.09
Compound (SMILES): NC1=NC2(CCCCC2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: OLULEDZFXDUVJO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.79, ALogP 2.45, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): NC1=NC2(CCCCC2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: HVLCNNIHIPOVOP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.79, ALogP 2.45, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): Cc1ccccc1N1C(N)=NC(N)=NC12CCCCC2
InChIKey: PVQVHFBWNCTVCA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.37, ALogP 2.1, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): COc1cccc(NC2=NC(N)=NC(C)(C)N2)c1
InChIKey: WQEGJAXFVWYZJH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.3, ALogP 1.12, HBA 6, HBD 3, PSA 84.03, QED 0.73
Compound (SMILES): COc1ccc(NC2=NC(N)=NC(C)(C)N2)cc1
InChIKey: DFVDDOBYWPTYDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.3, ALogP 1.12, HBA 6, HBD 3, PSA 84.03, QED 0.73
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1Cc1ccc(Cl)cc1
InChIKey: SBKYYXXZVYBKGY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 265.75, ALogP 1.52, HBA 5, HBD 2, PSA 80, QED 0.85
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4c(Cl)cccc4S(C)(=O)=O)cc23)n1
InChIKey: XEUMEVOKFRYTTM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.89, ALogP 3.96, HBA 8, HBD 1, PSA 99, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: IBURZLZJGDZJKT-YMERATAYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 524.51, ALogP 0.68, HBA 6, HBD 5, PSA 188.36, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCCC(=O)NN
InChIKey: KVQKXMUQGOQLEY-UNERYHBUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 553.55, ALogP 0.58, HBA 7, HBD 6, PSA 200.39, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)CCC(N)=O
InChIKey: MQMLTPPNFDVJBW-FRRFLFBKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.57, ALogP 1.46, HBA 6, HBD 5, PSA 188.36, QED 0.18
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cccs2)cc(B(O)O)c1
InChIKey: RFRSSGHONOMDCX-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura sp. R39 penicillin-binding protein preincubated for 60 mins before addition of substrate mixture of (R)-[2-(benzoylamino)propionylsulfanyl]acetic acid and 5,5'-dithiobis(2-nitrobenzoic acid)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 291.09
Compound (SMILES): O=C(COc1ccccc1)Nc1cc(B(O)O)cc(C(=O)O)c1
InChIKey: ZZISUQAATMSGRE-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura sp. R39 penicillin-binding protein preincubated for 60 mins before addition of substrate mixture of (R)-[2-(benzoylamino)propionylsulfanyl]acetic acid and 5,5'-dithiobis(2-nitrobenzoic acid)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.09
Compound (SMILES): Cc1ccc(CN2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: OIJPZQNJEWSZRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 245.33, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): COc1ccc(CN2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: DLDIKRDBHKDSLL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 261.33, ALogP 0.88, HBA 6, HBD 2, PSA 89.23, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1Cc1ccc(Cl)c(Cl)c1
InChIKey: IEHLTGHSXFBBAA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 300.19, ALogP 2.17, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): Cc1cccc(S(C)(=O)=O)c1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1
InChIKey: VEWHRCPJODSYHU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 409.47, ALogP 3.61, HBA 8, HBD 1, PSA 99, QED 0.54
Compound (SMILES): Cc1ccc(Oc2ccc3ncnc(Nc4ccn(C)n4)c3c2)c(S(C)(=O)=O)c1
InChIKey: UXSQYXDWUHUHEM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 409.47, ALogP 3.61, HBA 8, HBD 1, PSA 99, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCCC(N)=O
InChIKey: UAJALQJKBXTADM-UNERYHBUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 538.54, ALogP 1.07, HBA 6, HBD 5, PSA 188.36, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)CCC(N)=O
InChIKey: MQMLTPPNFDVJBW-JAYVCXQASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 552.57, ALogP 1.46, HBA 6, HBD 5, PSA 188.36, QED 0.18
Compound (SMILES): Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIKey: YNNMFPKTGNGOMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.37, ALogP 2.1, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): CCCCN1C(=O)CSC1C1=CCCN(C)C1
InChIKey: FAXDBBDSLCEOCJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 254.4, ALogP 1.95, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cccnc1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1
InChIKey: MFZMDRCHHCCOMV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.42, ALogP 3, HBA 8, HBD 1, PSA 98.06, QED 0.56
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ncccc4CO)cc23)n1
InChIKey: UVCGNRRZRNVRSI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.37, ALogP 2.79, HBA 8, HBD 2, PSA 97.98, QED 0.57
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3cccc(N4CCOCC4)c3)c2)c(-c2ccccn2)nc1C
InChIKey: VTKXXNOAGGALPW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.55, ALogP 5.53, HBA 7, HBD 1, PSA 72.4, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NC/C=C\C(N)=O
InChIKey: HRFLGFCUVIYNHG-ULDHUESSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 SH2 domain by fluorescence polarization assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 536.52, ALogP 0.85, HBA 6, HBD 5, PSA 188.36, QED 0.19
Compound (SMILES): COc1ccc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc1
InChIKey: OTATXPKPKQJQIB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of 6His-tagged human ALK5 expressed in baculovirus-infected SF21 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.47, ALogP 5.7, HBA 6, HBD 1, PSA 69.16, QED 0.45
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIKey: NWYIEKPHISSEPS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.37, ALogP 2.1, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): COc1ccccc1N1C(N)=NC(N)=NC12CCCCC2
InChIKey: VBDGNAITTIPYBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.37, ALogP 1.8, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): C[C@@H](COc1cccc(CC(=O)O)c1)CN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIKey: DMMRWDJRLGTEMM-XMMPIXPASA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 596.09, ALogP 8.34, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): C[C@@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cccc(CC(=O)O)c1
InChIKey: XFIORQLIQIPEBM-DEOSSOPVSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): C[C@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cccc(CC(=O)O)c1
InChIKey: XFIORQLIQIPEBM-XMMPIXPASA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17