lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CP(=O)(O)C1CCCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: AZWVWWNWBZCGDD-FKLROCKDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of ectodomain of BACE1 secreted from HEK393 cells by fluorimetry
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 939.95, ALogP -0.37, HBA 12, HBD 12, PSA 387.12, QED 0.06
Compound (SMILES): CN(CCO)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LFSBNTMFCXGIEC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.48, ALogP 3.12, HBA 5, HBD 1, PSA 44.53, QED 0.71
Compound (SMILES): CCC(C)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: BHAFHAMADYHYPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 66200 nM (pChEMBL 4.178999900817871)
Descriptors: MW 373.4, ALogP 3.78, HBA 5, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): CN(CCc1ccccc1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: VKVAJQSZVWNRMB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 442.58, ALogP 5.37, HBA 4, HBD 0, PSA 24.3, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2
InChIKey: MSHYGGHZTGSTOG-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 628.72, ALogP 4.49, HBA 6, HBD 3, PSA 103.67, QED 0.24
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC4CCOCC4)cc13)OS(=O)(=O)CC2
InChIKey: PYDKHSBECDQDOY-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 555.7, ALogP 2.64, HBA 8, HBD 3, PSA 118.89, QED 0.33
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CN(CC4CC4)C[C@@H]32)c1
InChIKey: DKYPWVLLGYCVPS-PMOLBWCYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition human ERG expressed in HEK293 cells assessed as blockade of membrane current by patch clamp method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.49, ALogP 3.55, HBA 5, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: IVZJQFCTICWGAA-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 541.6, ALogP 3.88, HBA 6, HBD 4, PSA 162.34, QED 0.25
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: OGLACMRZFHCXHJ-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.95, ALogP 3.8, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VFZWDKCDQQXMIZ-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.95, ALogP 3.8, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): O=C(Cc1cc2ccccc2cn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: HOIXTVLQWZGFAP-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.56, ALogP 3.69, HBA 6, HBD 4, PSA 103.71, QED 0.25
Compound (SMILES): O=C(Cc1ncccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VGOHPOXEMDJOGT-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.49, ALogP 1.94, HBA 7, HBD 4, PSA 116.6, QED 0.35
Compound (SMILES): O=C1CCC/C1=C\c1ccc(Cl)cc1
InChIKey: WUMOJUUCPXEEQL-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 206.67, ALogP 3.48, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: BBFPYPKCFNUHMC-HZPIKELBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 658.76, ALogP 3.79, HBA 8, HBD 4, PSA 188.59, QED 0.08
Compound (SMILES): CCCCc1ccc(CN(CCCCOCC(=O)O)S(C)(=O)=O)cc1
InChIKey: LEMTUKURILRYMX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 371.5, ALogP 2.67, HBA 4, HBD 1, PSA 83.91, QED 0.54
Compound (SMILES): CCCCc1ccc(CN(c2ccccc2CCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: LMZPOLLSKTVDFU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 403.54, ALogP 4.4, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): CN1C[C@H]2CCN(c3cccc(-c4ccccc4)c3)[C@H]2C1
InChIKey: XFQDRZQUCAISDF-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 278.4, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1
InChIKey: LXHWHNNNXKEUAG-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: JEISSDSFUGGGDR-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.46, ALogP 4.19, HBA 6, HBD 3, PSA 127.31, QED 0.37
Compound (SMILES): Cc1cc(Nc2nc(Oc3ccccc3)nc3ccccc23)n[nH]1
InChIKey: HPMITVJMOXAXLV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 317.35, ALogP 4.2, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(Cl)cc3)nc3ccccc23)n[nH]1
InChIKey: KTRJFPLINHVYDK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.87, ALogP 5.21, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: ZNCDKJKXQFEVPQ-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.51, ALogP 3.85, HBA 6, HBD 3, PSA 119.11, QED 0.37
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccccc3)cs2)c1
InChIKey: AGQNMYLPVLOPBV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 268.34, ALogP 4.26, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: ARYUXFNGXHNNDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Selectivity at mGluR2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1039.7 nM (pChEMBL 5.982999801635742)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C3CCCCC3)c2n1
InChIKey: QUNIRDORWCGMDO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.62, ALogP 5.42, HBA 6, HBD 1, PSA 81.93, QED 0.38
Compound (SMILES): COc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1OC
InChIKey: LPIMYXVAEGCNPJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 393.47, ALogP 4.57, HBA 7, HBD 2, PSA 84.95, QED 0.46
Compound (SMILES): COc1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: JCRACLXVKBMSFI-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.44, ALogP 5.42, HBA 5, HBD 2, PSA 76.38, QED 0.39
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: ATUGFOWGVANOHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 404.5, ALogP 4.9, HBA 6, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): CCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WSCDWZJDWCECAQ-YVNZXXDUSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Binding affinity to Bordetella / Alcaligenes strain FB188 HDAC by FRET assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 580.71, ALogP 0.9, HBA 12, HBD 6, PSA 184.6, QED 0.1
Compound (SMILES): CCCCCC1OC1CC#CCCCCCCCC(=O)O
InChIKey: YTGGYZJMQYKCSN-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Binding affinity to Bordetella / Alcaligenes strain FB188 HDAC by FRET assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 294.43, ALogP 4.54, HBA 2, HBD 1, PSA 49.83, QED 0.33
Compound (SMILES): CN1C[C@@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1
InChIKey: CXRCFQKCULIFAC-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC[C@]24CN(C)C[C@H]2CC[C@@H]34)c1
InChIKey: AAYGPIMYNPLWPB-NHTMILBNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 345.49, ALogP 4.93, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: MZZUETJXSRAUTC-XTEPFMGCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 552.74, ALogP 3.61, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)CC2
InChIKey: GXBZBNGARSSJGU-JTHBVZDNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 484.62, ALogP 1.9, HBA 6, HBD 3, PSA 103.67, QED 0.45
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)NS(=O)(=O)CC2
InChIKey: WPHAMDWBDNXCBJ-LMSSTIIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 576.72, ALogP 3.46, HBA 7, HBD 4, PSA 121.69, QED 0.22
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC)S(=O)(=O)CC2
InChIKey: VHIKANGIVZQCPI-XTEPFMGCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 568.74, ALogP 2.84, HBA 7, HBD 3, PSA 112.9, QED 0.35
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OCC(=O)O)c1
InChIKey: XLJAGICJAKVSJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.89, ALogP 6.24, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): Cc1cccc2c1CC[C@H](CN1CCC(c3c(Cl)cccc3Cl)CC1)C[C@@H]2O
InChIKey: OHRDCQFCAWLDBP-SBUREZEXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 418.41, ALogP 6.17, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCOCC1
InChIKey: SKDLDQTXYBOMRY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.25, ALogP 1.25, HBA 3, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc3ccccc23)n[nH]1
InChIKey: XLXSRNTZHMLTMP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.51, ALogP 4.9, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: WHSOGGOFMJGWDM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 376.45, ALogP 4.21, HBA 6, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: DVSBIKLKENVWGG-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.48, ALogP 3.59, HBA 6, HBD 3, PSA 133.1, QED 0.38
Compound (SMILES): CCC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: ZFQAHULOEMHEDO-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CN1CC[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21
InChIKey: OTUQJXJHMKWSBD-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(Br)cc3)[C@H]2C1
InChIKey: JQFMTRCQEFPEMJ-MFKMUULPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 281.2, ALogP 2.59, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1ccccc1Cn1c(Nc2ccc(S(N)(=O)=O)cc2)nc2cc(C(N)=O)ccc21
InChIKey: NNGKXLSECUYSPH-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.51, ALogP 2.58, HBA 7, HBD 3, PSA 142.33, QED 0.39
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(-c5ccc(F)cc5)ccc4c3)[C@H]2C1
InChIKey: ZAPWOWKWVZEYMC-OFNKIYASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 346.45, ALogP 4.79, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: ZMVDAQVAKLTNRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor V180E/S182I mutant expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.56, ALogP 3, HBA 6, HBD 1, PSA 52.88, QED 0.48
Compound (SMILES): CC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1
InChIKey: UMEYNLZNXJZVAP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 448.59, ALogP 4.34, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WMTKHCQGJKXVST-PYIJLGDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1327.34
Compound (SMILES): Cn1nc(C(=O)NC2CCCC2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: JBZSHFMYVGCDBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.39, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2nnc(-c3ccccc3N)o2)n[nH]1
InChIKey: YQASQDJNFPPIDJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 284.28, ALogP 1.6, HBA 6, HBD 3, PSA 122.72, QED 0.63
Compound (SMILES): CC(C)N(c1cc(-c2ccccc2)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: RZXQBIKGWSLVEK-JCNLHEQBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.53, ALogP 5.68, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): Nc1ncccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: YMVSLWCLCVAZAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Competitive inhibition of Trypanosoma cruzi cruzain by Lineweaver-Burke plot analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 340.17, ALogP 2.77, HBA 5, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: KTRDEDJKFRJUOH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA in presence of human blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.24, ALogP 2.2, HBA 5, HBD 2, PSA 96.85, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChIKey: GPRBEKHLDVQUJE-QSWIMTSFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: AKZIEFVYNBPYOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 519.56, ALogP 2.83, HBA 9, HBD 2, PSA 137.31, QED 0.23
Compound (SMILES): Nc1nc(C(=O)NCc2cccc(Cl)c2)cc(-c2ccco2)n1
InChIKey: LPLCYUODHCAGPW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NN4CCc5ccccc5C4)cc3)nc2n(CCCOC)c1=O
InChIKey: OWZKUWVVPFHDPB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 532.6, ALogP 2.08, HBA 9, HBD 2, PSA 123.48, QED 0.3
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: YCGSZLSXWAEOFI-QHFKPGMVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1168.46
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: IQNLJVSLHOBMFI-NCMGZMCBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1259.31
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3I)CSSC[C@@H](C(=O)N[C@@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: PQBYEJZEYDBJRS-TUVMOMTISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1364.4
Compound (SMILES): CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2C[C@H]1O
InChIKey: QFUCSEIKNTUPPA-GOSISDBHSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR DS-PTP
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.64
Compound (SMILES): FC(F)(F)Oc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: PUMRLCALOZDUIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.36, ALogP 4.1, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(F)c1
InChIKey: UGTRSOVFRMFZKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O
InChIKey: YRCZOJOYJCLBDV-DODNOZFWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 0.27, HBA 10, HBD 6, PSA 166.14, QED 0.3
Compound (SMILES): Cc1cccc(OC(c2cccnc2)C2CCNCC2)c1C
InChIKey: ILOAMTJMRVQTSL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 296.41, ALogP 3.82, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1cccc(OC(c2cccnc2)[C@H]2CCCNC2)c1Cl
InChIKey: RILKVQPDTVTHBN-CWQZNGJJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Oc1ccc(CCN2CCc3c([nH]c4ccc(Br)cc34)-c3c2ccnc3Cl)cc1
InChIKey: FNXISRZAOACOSB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 468.78, ALogP 5.96, HBA 3, HBD 2, PSA 52.15, QED 0.36
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-CHPOKUKFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): Nc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1
InChIKey: VKURVCNKVWKGLX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 279.32, ALogP 1.84, HBA 5, HBD 4, PSA 118.44, QED 0.5
Compound (SMILES): CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O
InChIKey: YLTJAIDCLNBPHP-CXUHLZMHSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.32, ALogP 1.42, HBA 6, HBD 2, PSA 100.98, QED 0.33
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
InChIKey: KQSXADQQPBUVSR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 321.4, ALogP 3.42, HBA 5, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
InChIKey: SWSWTYDWMFMKAF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.31, ALogP 4.04, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-ZJWBFHOUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells
Measurement: Ki = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(Cl)ccc4n2)CC1)O3
InChIKey: OEVHERIIGGKABX-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 460.97, ALogP 4.71, HBA 6, HBD 0, PSA 50.72, QED 0.44
Compound (SMILES): CC(c1nccn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: XHUDHUJYLCGFAN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 385.3, ALogP 5.37, HBA 4, HBD 0, PSA 44.85, QED 0.59
Compound (SMILES): Cc1nnc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)o1
InChIKey: QIJJYGUDEMYDMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 387.27, ALogP 5.32, HBA 5, HBD 0, PSA 65.95, QED 0.59
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C(N)=O)ccc4n2)CC1)O3
InChIKey: XLBQSSZFTNCULY-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.55, ALogP 3.15, HBA 7, HBD 1, PSA 93.81, QED 0.49
Compound (SMILES): CC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: CMUVJBVOPCAVHU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 386.29, ALogP 4.76, HBA 5, HBD 0, PSA 57.74, QED 0.63
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C#N)ccc4n2)C[C@H]1C)O3
InChIKey: SCHNMRACMXDCIP-KNQAVFIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 465.56, ALogP 4.31, HBA 7, HBD 0, PSA 74.51, QED 0.45
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: YPBATNHYBCGSSN-VWPFQQQWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.59, ALogP -0.23, HBA 8, HBD 3, PSA 173.5, QED 0.41
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)ccc1OC
InChIKey: HKYLFTIWFQQKFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.46, ALogP 3.3, HBA 7, HBD 2, PSA 90.23, QED 0.72
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: BMUNWGDQGOJGOE-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor
Measurement: Ki = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 440.69, ALogP 2.1, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCC(F)C2)c(Br)c1)c1cc(Br)cs1
InChIKey: TZCRPXWTKVQQCD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.26, ALogP 4.67, HBA 4, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: MRYXWLVKWYVRPC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 388.44, ALogP 2.39, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UOZGSFYRTXKQQR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 334.38, ALogP 2.08, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BLKHBPBPTMODSH-RAWAAWEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1343.39
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: GVKXFVCXBFGBCD-QKDMMWSPSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of recombinant full length 6xHis-tagged EIF4A1 (unknown origin) by FP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 654.67, ALogP 1.57, HBA 13, HBD 4, PSA 171.83, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@]3(O)[C@H](OC)O[C@H](OC)[C@H]3O)C[C@]21C
InChIKey: QEBAQEQKIKWXTO-QYGCUGILSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 528.55, ALogP 0.1, HBA 12, HBD 2, PSA 164.12, QED 0.37
Compound (SMILES): CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC
InChIKey: DYKJZIGXLIOJIF-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.55, ALogP 3.68, HBA 8, HBD 3, PSA 139.95, QED 0.45
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: HRGYHCLHXQJDHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by DELFIA assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 494.56, ALogP 2.48, HBA 9, HBD 2, PSA 126.74, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: IMXHGCRIEAKIBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 after 1 hr by mobility shift electrophoresis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.54, ALogP 2.91, HBA 10, HBD 1, PSA 123.94, QED 0.58
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: DDTZRQUKUGXHGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR by DELFIA assay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 526.57, ALogP 2.82, HBA 9, HBD 2, PSA 126.74, QED 0.5
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)cc(-c2ccco2)n1
InChIKey: REBBIMYHUBYOBS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.31, ALogP 2.25, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2Cl)cc(-c2ccco2)n1
InChIKey: ZVWNHOGZGKJOCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccon4)cc3)nc2n(CCCOC)c1=O
InChIKey: UPCXLOINHZXHJP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 468.47, ALogP 1.62, HBA 10, HBD 2, PSA 146.27, QED 0.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-SKMHOITNSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1485.8
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JDWHHFQLXIBCGA-IBNWPHRKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1169.44
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DYTJXQNGJXFRFI-AZFUNLEDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1271.54
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIKey: BYMYPUFLNWHIHT-RIMZGHLWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.38, ALogP -0.48, HBA 8, HBD 4, PSA 125.68, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: FTJYQAMRGYACMS-HUROMRQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 396.53, ALogP 4.63, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 > 18700 nM (pChEMBL 4.728000164031982)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-PMACEKPBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: UNAZAADNBYXMIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 510.43, ALogP 4.22, HBA 7, HBD 2, PSA 101.96, QED 0.4
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: IDCYCGZREFNTJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.3, ALogP 4.59, HBA 5, HBD 2, PSA 71.77, QED 0.71
Compound (SMILES): O=c1[nH]cnc2sc3c(c12)CCCC3
InChIKey: NMMOEJUJKIXUQZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 206.27, ALogP 1.86, HBA 3, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2CC#CCF
InChIKey: UTLIGDFWNZZYCH-MANSERQUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.42, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: YOZXSIIEHFGLLO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 295.37, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2N)cc1
InChIKey: MWRZPNGRLYXGKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: AZEXWHKOMMASPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full-length human recombinant PDE10A using cyclic AMP as substrate by scintillation proximity assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: NOIXNOMHHWGUTG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.46, ALogP 6.3, HBA 5, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-PKOBYXMFSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74