lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccco2)c1=O
InChIKey: QGMJNVQSONTZOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 354.37, ALogP 1.74, HBA 8, HBD 0, PSA 88.1, QED 0.54
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: SSHDELUWPYLWLW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 370.43, ALogP 2.21, HBA 8, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CCCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIKey: CTVYBDZFLIPCGP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.43, ALogP 2.54, HBA 7, HBD 0, PSA 74.96, QED 0.52
Compound (SMILES): CCCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccco2)c1=O
InChIKey: FPHCHSKRTSLIEQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.39, ALogP 2.13, HBA 8, HBD 0, PSA 88.1, QED 0.52
Compound (SMILES): C=CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: OCYNMYPMSJPZPM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 382.45, ALogP 2.38, HBA 8, HBD 0, PSA 74.96, QED 0.48
Compound (SMILES): N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: IQFWYNFDWRYSRA-BLELIYKESA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS assessed as enzyme-inhibitor dissociation constant
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 267.3, ALogP -2.04, HBA 7, HBD 5, PSA 133.24, QED 0.35
Compound (SMILES): C#CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: PGYIIWBQROMXCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.4, ALogP 1.81, HBA 7, HBD 1, PSA 85.82, QED 0.55
Compound (SMILES): CCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: MHAUZMSHZITGEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 384.46, ALogP 2.6, HBA 8, HBD 0, PSA 74.96, QED 0.51
Compound (SMILES): N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@H]1F)C(=O)O
InChIKey: PXNSHTCESFYLEA-VYERIXCVSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS assessed as enzyme-inhibitor dissociation constant
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.29, ALogP -1.06, HBA 6, HBD 4, PSA 113.01, QED 0.45
Compound (SMILES): COC1O[C@H](CSCC[C@H](N)C(=O)O)[C@H](F)[C@H]1O
InChIKey: FTSSQMOSEYTTKM-GLKJKQMBSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS assessed as enzyme-inhibitor dissociation constant
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 283.32, ALogP -0.41, HBA 6, HBD 3, PSA 102.01, QED 0.55
Compound (SMILES): N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1F)C(=O)O
InChIKey: PXNSHTCESFYLEA-BLELIYKESA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS assessed as enzyme-inhibitor dissociation constant
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 269.29, ALogP -1.06, HBA 6, HBD 4, PSA 113.01, QED 0.45
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3)ncn2)CC1
InChIKey: PEJDGFJXQFGUPP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 283.38, ALogP 1.84, HBA 5, HBD 1, PSA 44.29, QED 0.93
Compound (SMILES): CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1
InChIKey: ICAQZJCLBRKWBG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 367.28, ALogP 2.73, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YKACTKXMYNIMHP-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPb by NMR binding assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.35, ALogP 0.13, HBA 7, HBD 4, PSA 111.74, QED 0.62
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCF)c2)cc1
InChIKey: LJYBPMRPPBTBRX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 538.52, ALogP 4.19, HBA 9, HBD 1, PSA 101.91, QED 0.38
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCBr)c2)cc1
InChIKey: GEKSWALNDXSWLV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 599.43, ALogP 4.61, HBA 9, HBD 1, PSA 101.91, QED 0.26
Compound (SMILES): CN1CCN(c2cc(N3CCc4ccccc4C3)nc(N)n2)CC1
InChIKey: PEEXFUMXYMIAJR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 324.43, ALogP 1.37, HBA 6, HBD 1, PSA 61.52, QED 0.9
Compound (SMILES): CN1CCN(c2cc(N3Cc4ccccc4C3)nc(N)n2)CC1
InChIKey: INLNXPOQTXWVNV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 310.41, ALogP 1.33, HBA 6, HBD 1, PSA 61.52, QED 0.9
Compound (SMILES): COc1c(Cl)cnn(-c2ccccc2)c1=O
InChIKey: GRENYEBQTKKRGC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 236.66, ALogP 1.89, HBA 4, HBD 0, PSA 44.12, QED 0.8
Compound (SMILES): COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OCCF)cc2)cc(OC)c1OC
InChIKey: UOCWQSCYEUUPBJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 538.52, ALogP 4.19, HBA 9, HBD 1, PSA 101.91, QED 0.38
Compound (SMILES): C=Cc1ncc(OC)c2c1[nH]c1ccccc12
InChIKey: HJVIUZHNRJYUTG-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 31462 nM (pChEMBL 4.5)
Descriptors: MW 224.26, ALogP 3.37, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(Cl)cc3)nc(N)n2)CC1
InChIKey: ZMNCLMNQEJOEDY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CC(=O)NC[C@H]1[C@H](O)[C@H](O)[C@@H]2[C@H](O)C[C@@H](CO)N21
InChIKey: MQMFKTWPMVRWJQ-OJHQEIPXSA-N
Target: Cytosolic endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFI3
Assay: Mixed type inhibition of human placenta beta-N-acetylglucosaminidase by pNP-GlcNAc substrate hydrolysis assay
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 260.29, ALogP -2.98, HBA 6, HBD 5, PSA 113.26, QED 0.37
Compound (SMILES): CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: XPJWMTPRJTUTBX-CZULRBLNSA-N
Target: Cytosolic endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFI3
Assay: Competitive inhibition of human placenta beta-N-acetylglucosaminidase by pNP-GlcNAc substrate hydrolysis assay
Measurement: Ki = 0.925 nM (pChEMBL 9.029999732971191)
Descriptors: MW 299.28, ALogP -2.04, HBA 7, HBD 5, PSA 144.91, QED 0.43
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(O)cc3)nc(N)n2)CC1
InChIKey: QDMPYHUGCNVRQB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 314.39, ALogP 1.13, HBA 7, HBD 3, PSA 90.54, QED 0.78
Compound (SMILES): Cn1ccc2nc3ccccc3c-2c1.I
InChIKey: RFHYRRSTSZAGPX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 182.23, ALogP 2.68, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OCCBr)cc2)cc(OC)c1OC
InChIKey: NJYBLOBYXABWFX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 599.43, ALogP 4.61, HBA 9, HBD 1, PSA 101.91, QED 0.26
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOc3ccc(S(C)(=O)=O)cc3)c2)cc1
InChIKey: PAWQUQKYUGKVJI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 690.72, ALogP 4.7, HBA 12, HBD 1, PSA 145.28, QED 0.15
Compound (SMILES): COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OCCOc3ccc(S(C)(=O)=O)cc3)cc2)cc(OC)c1OC
InChIKey: HGWHELBDVRUNGP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 690.72, ALogP 4.7, HBA 12, HBD 1, PSA 145.28, QED 0.15
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(Cl)c(Cl)c3)nc(N)n2)CC1
InChIKey: SROACNIUVKMQEQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 367.28, ALogP 2.73, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): Cc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1
InChIKey: PJVXROVDPIVILM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as inhibition of 100 nM dopamine-induced stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3cccc(Cl)c3)nc(N)n2)CC1
InChIKey: IDNARHXKZYLDTL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CCCCc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: IYLTWWKPIYTJAW-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 3.63, HBA 6, HBD 4, PSA 111.13, QED 0.54
Compound (SMILES): CN1CCN(c2cc(NCc3cccc([N+](=O)[O-])c3)nc(N)n2)CC1
InChIKey: XMJISJMYQKSCRM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 343.39, ALogP 1.33, HBA 8, HBD 2, PSA 113.45, QED 0.62
Compound (SMILES): Cc1cccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)c1
InChIKey: WKSSLPPMNOSQSW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): O=C1NCC(O)NC12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: PDBGJSFWRCBNGD-QHEUCDORSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPb by NMR binding assay
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 264.23, ALogP -4.81, HBA 8, HBD 7, PSA 151.51, QED 0.25
Compound (SMILES): O=Cc1csc2ccccc12
InChIKey: WDJLPQCBTBZTRH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 30 mins preincubation by plate reader
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 162.21, ALogP 2.71, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3Cl)nc(N)n2)CC1
InChIKey: FWRAMRVPMYVJMR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): COc1cc(O)c2c(c1)C1=CC(=O)C(O)=CC1(C)OC2=O
InChIKey: YWYZLBQRCUAQAV-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 288.25, ALogP 1.74, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): Cc1ccccc1CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: QJNCEPWQQYZJCX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of GTPase by [gamma-32P]GTP spontaneous degradation assay
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(C#N)cc3)nc(N)n2)CC1
InChIKey: JWTHAIOFMVLSGZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 323.4, ALogP 1.29, HBA 7, HBD 2, PSA 94.1, QED 0.88
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1
InChIKey: ZPAHWVAWJGJPSL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.38, ALogP 1.56, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CN1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: AXPCNBLIEMWMMG-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.26, ALogP 0.1, HBA 5, HBD 1, PSA 60.94, QED 0.74
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1
InChIKey: SYUPLLHVMCLXEM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.1, ALogP 2.85, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccsc2)cc1
InChIKey: QGGKTJRXTNLFPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARalpha expressed in Escherichia coli by SPA
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.56, ALogP 6.3, HBA 4, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1cc(C(Cc2ccc(CCCc3nc(-c4ccccc4)oc3C)cc2)C(=O)O)no1
InChIKey: QDBMFRPMKUDTGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 430.5, ALogP 5.53, HBA 5, HBD 1, PSA 89.36, QED 0.38
Compound (SMILES): Cc1cc(C(Cc2ccc(CCCc3nc(-c4ccccc4)oc3C)cc2)C(=O)O)on1
InChIKey: MFMKMCYXEFZRGM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 430.5, ALogP 5.53, HBA 5, HBD 1, PSA 89.36, QED 0.38
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42
Compound (SMILES): COc1ccc(C(=O)c2c(-c3ccc(OC)cc3)sc3ccccc23)cc1
InChIKey: GKLNUSVOHXBWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 1.5 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.46, ALogP 5.82, HBA 4, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIKey: QNOCRUSVMMAKSC-CCEZHUSRSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) HTRF assay
Measurement: IC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 276.3, ALogP 2.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42
Compound (SMILES): O=C(O)C(C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIKey: MYDUKVYWAUXIDG-DGXZECCPSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P29952
Assay: Inhibition of Saccharomyces cerevisiae type I phosphomannose isomerase assessed as D-mannose 6-phosphate to D-fructose 6-phosphate isomerization at pH 7.1 by PGI/G6PDH coupled enzyme spectrophotometric assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 266.2, ALogP -3.04, HBA 7, HBD 6, PSA 164.75, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2cncn2)cc1
InChIKey: XVJXEKYLXFKVRG-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2ccnn2)cc1
InChIKey: XKEQYIWVQUGPSH-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: LAZPBGZRMVRFKY-HNCPQSOCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
InChIKey: HCQUAEYYTNDJIM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to thyroid receptor alpha
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 467.93, ALogP 4.13, HBA 6, HBD 3, PSA 130, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2
InChIKey: CEYPDXWCYTVSDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to thyroid receptor alpha
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 341.36, ALogP 3.31, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCc2ccccc2C1
InChIKey: VQOQTSKXKNWJJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to thyroid receptor alpha
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 525.35, ALogP 3.92, HBA 7, HBD 2, PSA 117.52, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: ODQSOWRRDQUCHA-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCAP cells assessed as glutamate formation using NAAG as substrate after 60 mins by fluorometric analysis
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 519.34, ALogP 2.2, HBA 4, HBD 5, PSA 144.83, QED 0.21
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(Cc4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: YHILWILQPUHORD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to thyroid receptor alpha
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.28, ALogP 4.46, HBA 6, HBD 2, PSA 97.21, QED 0.45
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(O)c2)c1)C(=O)O
InChIKey: ZNFSSBKROKSXNN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length rat cloned GluA2(R)o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.18, ALogP 3.32, HBA 3, HBD 3, PSA 83.55, QED 0.8
Compound (SMILES): Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: SQVBZWHGFBQRIR-WAVHTBQISA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.3, ALogP 2.24, HBA 5, HBD 4, PSA 99.74, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1/NMDA 2B (PROTEIN COMPLEX), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): Nc1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2
InChIKey: UKVQMBJHWHGXOI-YPKPFQOOSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.28, ALogP 2.24, HBA 4, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-SOVPELCUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): CN1CCCc2cc3c(cc2-c2ccccc2CC1)OCO3
InChIKey: IPSSDOFRDHFANX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.5, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Ic1c(I)c(I)c2[nH]cnc2c1I
InChIKey: ZUHFPYANLLWSJR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 621.72, ALogP 3.98, HBA 1, HBD 1, PSA 28.68, QED 0.27
Compound (SMILES): Cc1ccccc1CC1c2ccc(O)cc2CCN1C
InChIKey: HKYVEEPQWZMBJJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.47, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCc1cc(OC)ccc1C1Cc2ccccc2CN1C
InChIKey: KTAAQEHLGMUIRW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): NCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: Ki = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2402 nM (pChEMBL 5.619999885559082)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-BEJSXWRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3236 nM (pChEMBL 5.489999771118164)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-HHMOXRITSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): Oc1ccc2c(c1)CCN1Cc3ccccc3CC21
InChIKey: QXUOSGAFYZBCAK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 306.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 251.33, ALogP 3.05, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2Cc1ccccc1C
InChIKey: JVAVTGGGYFPSIB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.78, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCN(C)Cc1ccccc1CC2
InChIKey: SXNYQFGWYSVRLE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.47, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCN1CCc3ccccc3C21
InChIKey: WJXQBRZOHAKKTH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.2, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)CCN1CCc3ccccc3C21
InChIKey: WKDIBUGWHRYVFS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 2.9, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: JKPISQIIWUONPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 115.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3ccccc3CC21
InChIKey: DVRLIKWPAJQERN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 265.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1CCc2cc(O)ccc2CCc2ccccc2C1
InChIKey: MVWVAUAORDNVHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCCN1Cc3ccccc3C21
InChIKey: JATYIIXSEHMITM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.55, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCCN(C)Cc1ccccc1C2
InChIKey: SDRGVAOUBSYRSJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCCc2cc(O)ccc2Cc2ccccc2C1
InChIKey: CYPJQZCDRFFIJS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.36, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: WIMPWBKZHKEQQS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 491.76, ALogP 4.17, HBA 3, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CC1=C(C2CCCN(C)C2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1
InChIKey: QIPQTFPYMICAEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.03, ALogP 4.52, HBA 6, HBD 1, PSA 66.71, QED 0.62
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PFENFDGYVLAFBR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.43, ALogP 3.07, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CC1=CC(C)(C)c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: MJVMQLBPBQQMEU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of human alpha-2a adrenergic receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 4.54, HBA 5, HBD 1, PSA 63.47, QED 0.71
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1c(Cl)nc3sccn13)C(C)=C(C)C2
InChIKey: OYCSAKPQXKWSDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.92, ALogP 4.21, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-VQHVLOKHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: VYSGSWCDOXJVNF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.43, ALogP 3.91, HBA 6, HBD 2, PSA 100.19, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-RBYRPSCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1211.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-KMWMRXANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-RBYRPSCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-KMWMRXANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1211.32
Compound (SMILES): COc1ccccc1/C(C)=C\c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-CLFYSBASSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: QRIUQJQGVYRORZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells by phosphotyrosine ELISA
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.38, ALogP 3.57, HBA 5, HBD 3, PSA 100.92, QED 0.67
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)CC(C)C
InChIKey: FZTBMWCWXXNRIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CCC(C)C(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: AYLKSELOGWVDPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ANZXICRKKYOVMY-SZOBAZRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 586.72, ALogP -0.67, HBA 8, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C(C)C
InChIKey: ZBHMLBFDTQKTKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.38, ALogP 3.42, HBA 5, HBD 3, PSA 100.92, QED 0.68
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F
InChIKey: YUCYMQBDBXVNCE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 164.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.42, ALogP 3, HBA 7, HBD 2, PSA 85.83, QED 0.71
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C1CC1
InChIKey: PUOLMVSSUQSKAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 322.37, ALogP 3.18, HBA 5, HBD 3, PSA 100.92, QED 0.69
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)O)C1
InChIKey: VQZLJWGKOTZDDG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.27, ALogP 1.02, HBA 4, HBD 2, PSA 66.56, QED 0.73
Compound (SMILES): O=C(O)CSc1nc2c(I)c(I)c(I)c(I)c2[nH]1
InChIKey: NQFHSOACYZWLOC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 711.83, ALogP 4.16, HBA 3, HBD 2, PSA 65.98, QED 0.22
Compound (SMILES): O=C(O)Cn1cnc2c(I)c(I)c(I)c(I)c21
InChIKey: SMEROVWVAAPMQO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 679.76, ALogP 3.54, HBA 3, HBD 1, PSA 55.12, QED 0.3
Compound (SMILES): CCCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: OJEFVGFDNJBOHB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 338.41, ALogP 3.96, HBA 5, HBD 3, PSA 100.92, QED 0.63