lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: WCUNHKUZDFUTSU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 306.33, ALogP 2.42, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: UXIUTMGDEVKDJT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.3, ALogP 3.13, HBA 7, HBD 1, PSA 95.65, QED 0.6
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cnccn3)c2n1
InChIKey: FRFPRBCBRLNPQZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 2224 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.28, ALogP 0.9, HBA 9, HBD 1, PSA 121.43, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccco3)c2n1
InChIKey: OVDWDWNLTFDKGD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 282.26, ALogP 1.7, HBA 8, HBD 1, PSA 108.79, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccs3)c2n1
InChIKey: URQCXSCOCFANSO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 298.33, ALogP 2.17, HBA 8, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccsc3)c2n1
InChIKey: CPCWPQDPUNDLNA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 298.33, ALogP 2.17, HBA 8, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3N)c2n1
InChIKey: PEIDZPBLLQLXTN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.32, ALogP 1.69, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Cc1ccc2nc(-c3ccc(NCC4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIKey: YXYSPRPMDBZIND-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.68, ALogP 5.85, HBA 6, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2nccs2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: HUHMGXJGAGDBSC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 433.58, ALogP 3.91, HBA 6, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-c2ccc3ccccc3n2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: RZVHGFPXYYBMTM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.61, ALogP 5, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): COc1cccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)n2)c1
InChIKey: DZRVDGNBLXNIGK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 539.7, ALogP 5.59, HBA 7, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)n2)cc1
InChIKey: HBOMCINHGCFBOI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.7, ALogP 5.59, HBA 7, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: KITAQLKJYXMOGL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 544.12, ALogP 6.23, HBA 6, HBD 1, PSA 79.37, QED 0.31
Compound (SMILES): O=C(O)Cc1cc(S(=O)(=O)c2ccc(Sc3ccc(C(=O)O)cc3)cc2)ccc1C(=O)O
InChIKey: VFPHZBGPKAROOX-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.5, ALogP 3.69, HBA 6, HBD 3, PSA 146.04, QED 0.45
Compound (SMILES): O=C(O)CCn1c(=S)n(CCC(=O)O)c2ccccc21
InChIKey: MZZWYKPKOLXPHO-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 294.33, ALogP 2.12, HBA 5, HBD 2, PSA 84.46, QED 0.8
Compound (SMILES): O=C(O)Cn1c(=O)n(CC(=O)O)c2ccccc21
InChIKey: JMTPLUIWGNLLNB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.21, ALogP -0.03, HBA 5, HBD 2, PSA 101.53, QED 0.79
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCC(C)C(=O)O
InChIKey: ZKIDELUROHTLAV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 258.3, ALogP 2.24, HBA 4, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): Cc1cc(C(=O)O)c(CSCc2cc(C(=O)O)oc2C)o1
InChIKey: RXIUWANGZARSBV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S
InChIKey: BJKJQMFIKYKMMU-SEYXRHQNSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.41, ALogP 1.16, HBA 6, HBD 2, PSA 115.22, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21
InChIKey: WECYWDKHZXFMFN-NXVVXOECSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.47, ALogP 1.74, HBA 7, HBD 3, PSA 127.25, QED 0.47
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21
InChIKey: FECOXZWWSSYGKH-NXVVXOECSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.35, ALogP 3.66, HBA 5, HBD 1, PSA 77.92, QED 0.54
Compound (SMILES): Cc1oc(CSCCSCc2cc(C(=O)O)c(C)o2)cc1C(=O)O
InChIKey: YBAGYLWUKHBFTF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.45, ALogP 4.05, HBA 6, HBD 2, PSA 100.88, QED 0.64
Compound (SMILES): Cc1cc(CSCc2cc(C(=O)O)c(C)o2)oc1C(=O)O
InChIKey: POQZXAHVKZSJGD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)CC(C(=O)O)S1
InChIKey: OSVVYLAOBOFGJY-GIJQJNRQSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.4, ALogP 1.79, HBA 7, HBD 2, PSA 109.58, QED 0.61
Compound (SMILES): O=C(O)CCc1nc2cc(C(=O)O)ccc2[nH]1
InChIKey: QADYCXGDBUZFOH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 234.21, ALogP 1.28, HBA 3, HBD 3, PSA 103.28, QED 0.74
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)C2)c1
InChIKey: SDVJAQMWWUJJRL-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 512.52, ALogP 2.38, HBA 9, HBD 2, PSA 151.4, QED 0.4
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCCC(c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)C2)c1
InChIKey: LDIVAESONBPBBN-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 528.98, ALogP 2.9, HBA 9, HBD 2, PSA 151.4, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)n2)cc1
InChIKey: HNLUUWPEPLPVHA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.52, ALogP 3.07, HBA 7, HBD 1, PSA 116.84, QED 0.6
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)s1
InChIKey: UJNCDCNAKQUXAW-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 384.44, ALogP 1.7, HBA 7, HBD 3, PSA 138.35, QED 0.63
Compound (SMILES): O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1nnn[nH]1
InChIKey: OINTTXADEZSAHM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.71, ALogP 1.47, HBA 7, HBD 2, PSA 122.48, QED 0.73
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: MDXTVRSNGDTUGV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.79, ALogP 1.82, HBA 5, HBD 2, PSA 120.85, QED 0.82
Compound (SMILES): CCNC(=O)c1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c(C)s1
InChIKey: SJOMMJFCCCTXFF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 1.98, HBA 5, HBD 3, PSA 112.57, QED 0.68
Compound (SMILES): CCNC(=O)c1cc(S(=O)(=O)NCCC(=O)O)c(C)s1
InChIKey: GIYUNJAIGSJXKF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 0.56, HBA 5, HBD 3, PSA 112.57, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1nc(CC(=O)O)cs1
InChIKey: FOYGOEJLNFZKGH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 0.14, HBA 5, HBD 2, PSA 96.36, QED 0.77
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: RAXRAURQKQCJIS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.37, ALogP 2.19, HBA 6, HBD 2, PSA 109.25, QED 0.76
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2cc1OS(C)(=O)=O
InChIKey: OCONJRWSQQWUHJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.49, ALogP 4.28, HBA 7, HBD 0, PSA 86.47, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: QDCMZTFMQGRCMY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.91, ALogP 3.86, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: WZJHBZJWISYVPY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.41, ALogP 2.43, HBA 4, HBD 2, PSA 86.71, QED 0.83
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1
InChIKey: KRAIUPRXDBGXEG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.06, ALogP 4.8, HBA 5, HBD 1, PSA 96.69, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)NCC(C)(C)CNC1=NS(=O)(=O)c2ccccc21
InChIKey: KGENKERBCWQBSH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.49, ALogP 2.19, HBA 5, HBD 2, PSA 96.86, QED 0.77
Compound (SMILES): C=CCN1C(=O)C(Cc2ccccc2)S/C1=N/c1ccc(C(=O)O)cc1
InChIKey: ABIJCMVYPICPRH-QZQOTICOSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.44, ALogP 3.75, HBA 4, HBD 1, PSA 69.97, QED 0.79
Compound (SMILES): O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1ccccc1
InChIKey: JHNMPWQZQRVOIC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.52, ALogP 3.96, HBA 6, HBD 1, PSA 89.02, QED 0.51
Compound (SMILES): O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1ccccc1Cl
InChIKey: BIELEMKJLDICFV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.96, ALogP 4.61, HBA 6, HBD 1, PSA 89.02, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: BYEHTQBHZQCTEU-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.88, ALogP 3.47, HBA 4, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): CCN(c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: SVSJUNZYYITEBY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.43, ALogP 3.13, HBA 5, HBD 1, PSA 83.91, QED 0.71
Compound (SMILES): Cn1c(SCC(N)=O)nnc1-c1ccc(NS(C)(=O)=O)cc1
InChIKey: FMSJVUVSYIOOPU-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.42, ALogP 0.43, HBA 7, HBD 2, PSA 119.97, QED 0.74
Compound (SMILES): COC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C
InChIKey: PTQWKLGGEHREFZ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 1.12, HBA 8, HBD 1, PSA 103.18, QED 0.61
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1Cc1ccccc1
InChIKey: QBBZCBOZXMGBJY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.61, ALogP 2.75, HBA 7, HBD 1, PSA 111.18, QED 0.51
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccco1
InChIKey: NVQMSRRHOGGJPY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.53, ALogP 1.78, HBA 9, HBD 1, PSA 127.76, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)c2cccs2)nnc1-c1ccc(NS(C)(=O)=O)cc1
InChIKey: HTQLSXXKLDIVDM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.56, ALogP 3.37, HBA 8, HBD 1, PSA 93.95, QED 0.44
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)cc1
InChIKey: IHEAIFLGUWGGEJ-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 464.55, ALogP 2.85, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1
InChIKey: UKQYVXYCMJEBRU-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.5, ALogP 2.82, HBA 8, HBD 1, PSA 114.1, QED 0.46
Compound (SMILES): CCS(=O)(=O)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1
InChIKey: HQQKRHSEKFTVRB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.48, ALogP 1.5, HBA 8, HBD 1, PSA 114.1, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: LVFIMCKQCMBWBK-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 3.44, HBA 5, HBD 0, PSA 76.3, QED 0.69
Compound (SMILES): Nc1nc(-c2ccco2)c2nn[nH]c2n1
InChIKey: WNLHTRPMOARHIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 3624 nM (pChEMBL 5.440000057220459)
Descriptors: MW 202.18, ALogP 0.59, HBA 6, HBD 2, PSA 106.51, QED 0.6
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: BNLXLVWITDZVIM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 310.29, ALogP 2.25, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)o1
InChIKey: ZTAHTOOYAQNJRV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.32, ALogP 2.56, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2cc[nH]n2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: GOWVUTAYJUJMJP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.3, ALogP 1.38, HBA 7, HBD 2, PSA 111.19, QED 0.59
Compound (SMILES): Nc1nc(-c2nccs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: IZQQVCLSEFCBFN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 2204 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.35, ALogP 2.11, HBA 8, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): COc1ccccc1Cn1nnc2c(-c3ccco3)nc(N)nc21
InChIKey: BBLIPTCQCVIILX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.33, ALogP 2.12, HBA 8, HBD 1, PSA 104.88, QED 0.61
Compound (SMILES): COc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: AOXADOPTSUIEGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 322.33, ALogP 2.12, HBA 8, HBD 1, PSA 104.88, QED 0.61
Compound (SMILES): N#Cc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: LMKCBJGIOMTJNM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 317.31, ALogP 1.98, HBA 8, HBD 1, PSA 119.44, QED 0.61
Compound (SMILES): N#Cc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: WIHSJLOSNYAKOB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 317.31, ALogP 1.98, HBA 8, HBD 1, PSA 119.44, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3[N+](=O)[O-])c2n1
InChIKey: RPESVFFSTNXZGQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 337.3, ALogP 2.02, HBA 9, HBD 1, PSA 138.79, QED 0.44
Compound (SMILES): Nc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: YHYOCBNJVOUOHL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.32, ALogP 1.69, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: PLFGEAYNLHZLDP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.32, ALogP 1.69, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): NCc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: OCXRYSQGQKZANZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 1.57, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c(F)c1
InChIKey: YSVWVOXTRYQTHL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.31, ALogP 1.83, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(F)c3)c2n1
InChIKey: HQQSMDYDRILQNC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 325.31, ALogP 1.83, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: HQSBCDPYXDGTCL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 321.34, ALogP 2, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: SNTCRRMCALVGNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human N-terminal -His6 tagged FAAH (32 to 579 residues) expressed in Escherichia coli BL21-AI preincubated for 5 mins followed by olamide substrate addition measured every 10 sec intervals for 30 mins by spectrophotometry
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 346.43, ALogP 3.58, HBA 3, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIKey: IVGKSFUEBSXSAE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1
InChIKey: CJSGBKCJBNPFME-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.59, ALogP 4.27, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2cnc3ccccc3n2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: LQUHLVNEMGAFDF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 478.6, ALogP 4.4, HBA 6, HBD 1, PSA 92.26, QED 0.46
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)oc2c1
InChIKey: AEFGIHSBBMCCBV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 481.6, ALogP 4.9, HBA 6, HBD 1, PSA 92.51, QED 0.44
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)[nH]c2c1
InChIKey: PPPMBKRVAHBJJQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.62, ALogP 4.64, HBA 5, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: AXEYTFGWEFGVSD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.64, ALogP 5.06, HBA 6, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): COc1ccc(C(Cn2ccnc2)Sc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RUUOJGYNYNPAKU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.31, ALogP 5.73, HBA 4, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): Oc1cc2c(cc1C(c1ccc3c(c1)OCO3)n1ccnc1)OCO2
InChIKey: SADZUGZPRKRGTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 338.32, ALogP 2.68, HBA 7, HBD 1, PSA 74.97, QED 0.79
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(F)cc1)n1ccnc1)OCO2
InChIKey: WOTHQAYNAPHLDM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 312.3, ALogP 3.09, HBA 5, HBD 1, PSA 56.51, QED 0.81
Compound (SMILES): NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: MSDIBQMGZPXKLS-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 501.65, ALogP 1.45, HBA 6, HBD 4, PSA 147.62, QED 0.37
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(CN)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: VAZFEYPFKDVWTR-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 550.73, ALogP 3.3, HBA 6, HBD 3, PSA 127.75, QED 0.34
Compound (SMILES): O=C(NCCO)c1cc(-c2cc(F)c(F)cc2F)n[nH]1
InChIKey: VWSXBQMMZOALNE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 285.22, ALogP 1.22, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(F)cc2F)n[nH]1
InChIKey: BDBCAAMLGLZIMS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 267.24, ALogP 1.08, HBA 3, HBD 3, PSA 78.01, QED 0.78
Compound (SMILES): CNCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: XFBCITOTFIMYEP-BTQNPOSSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 333.26, ALogP 5.22, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: WQRNAUKHCRQACW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 539.41, ALogP 7.89, HBA 7, HBD 2, PSA 65.97, QED 0.27
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCOCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: VTJQJHRTJJODCI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.39, ALogP 6.74, HBA 8, HBD 2, PSA 75.2, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCNCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: KOKWUMJGDGLYBY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 540.4, ALogP 6.31, HBA 8, HBD 3, PSA 78, QED 0.27
Compound (SMILES): CC(C)N1CCN(c2nc(Nc3ccc(C(F)(F)F)cc3)c3nc(Nc4c(Cl)cccc4Cl)sc3n2)CC1
InChIKey: HQZDRXPOOGVWGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 582.48, ALogP 7.43, HBA 8, HBD 2, PSA 69.21, QED 0.25
Compound (SMILES): CCCCCCc1ccc(O)cc1O
InChIKey: WFJIVOKAWHGMBH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 194.27, ALogP 3.22, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIKey: ZVRPHGZPZLMEPV-PIKZIKFNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki < 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 485.52, ALogP 4.16, HBA 5, HBD 3, PSA 114.54, QED 0.26
Compound (SMILES): NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: BKHGWMSYWJIRLD-LXFBAYGMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 467.53, ALogP 4.02, HBA 5, HBD 3, PSA 114.54, QED 0.27
Compound (SMILES): Cc1nc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)Nc1ccccc1
InChIKey: WABDTDYVRBXZKB-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.47, ALogP 3.21, HBA 4, HBD 2, PSA 91.4, QED 0.86
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4F)no3)ccc21
InChIKey: BVIHFTLHUNNBFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C3(S(=O)(=O)c4ccccc4)CC3)ccc21
InChIKey: YHKPMVCCUDABBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.52, ALogP 4.76, HBA 4, HBD 1, PSA 68.17, QED 0.51
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)nn1
InChIKey: WWQJMQMALOQQBJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.43, ALogP 2.24, HBA 7, HBD 3, PSA 147.58, QED 0.52
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2\SC(=S)NC2=O)c2ccccc21
InChIKey: LGKPLVYDSREBLT-KTKRTIGZSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.35, ALogP 0.98, HBA 5, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S
InChIKey: DDHULUGLYLPFHQ-YPKPFQOOSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 406.44, ALogP 1.55, HBA 6, HBD 2, PSA 115.22, QED 0.54
Compound (SMILES): CC(Oc1cc(OC(C)C(=O)O)c2c(c1)oc(=O)c1ccccc12)C(=O)O
InChIKey: UZFGLYBIRURIOB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.33, ALogP 2.65, HBA 6, HBD 2, PSA 123.27, QED 0.5
Compound (SMILES): O=C(O)CC1OC(=O)c2cc3c(cc21)C(=O)OC3CC(=O)O
InChIKey: IUKYJNCDSUILBM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.23, ALogP 1.06, HBA 6, HBD 2, PSA 127.2, QED 0.79
Compound (SMILES): Cc1nc2ccc(C(=O)O)cc2c(O)c1CCC(=O)O
InChIKey: XITMHTOADOFJJM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.26, ALogP 1.96, HBA 4, HBD 3, PSA 107.72, QED 0.79
Compound (SMILES): O=C(O)CSc1cc(-c2ccccc2)nc(SCC(=O)O)n1
InChIKey: YXRSGGUGXBFALF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 336.39, ALogP 2.5, HBA 6, HBD 2, PSA 100.38, QED 0.45
Compound (SMILES): Cc1oc(C)c(C(=O)NCC(=O)O)c1C(=O)NCC(=O)O
InChIKey: MLXCUECEOUMAHU-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 298.25, ALogP -0.47, HBA 5, HBD 4, PSA 145.94, QED 0.55
Compound (SMILES): NC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: QAIGLWIBJKERDJ-IEBWSBKVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538, ALogP 4.98, HBA 8, HBD 3, PSA 111.39, QED 0.3
Compound (SMILES): CNC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: XNBMKLASHVMECR-UYAOXDASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 552.03, ALogP 5.24, HBA 8, HBD 3, PSA 97.4, QED 0.28
Compound (SMILES): CCNC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-TZIWHRDSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CNCC[C@@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: ZAQWLTCPVRBBIN-UNTBIKODSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 281.42, ALogP 4.64, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CNCC[C@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: ZAQWLTCPVRBBIN-LMOVPXPDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.42, ALogP 4.64, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CNCCC[C@@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: RWMJVKUVPIHLMV-GMUIIQOCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 295.45, ALogP 5.03, HBA 2, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CNCCC[C@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: RWMJVKUVPIHLMV-FERBBOLQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.45, ALogP 5.03, HBA 2, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CNCC[C@@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: MASIZGXZLCEQNH-PFEQFJNWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 270.4, ALogP 3.97, HBA 2, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CN(C)c1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: YVRFHLUDZODOSV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 499.35, ALogP 6.97, HBA 7, HBD 2, PSA 65.97, QED 0.31