lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc2c(c1)NC(=O)C2=O
InChIKey: HLRUCDIVVJMXEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.38, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1Nc2cc(Cl)ccc2C1=O
InChIKey: RVXLBLSGEPQBIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): Cc1cccc2c1NC(=O)C2=O
InChIKey: UEHZKEABUOAZSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.13, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C1Nc2c(F)cccc2C1=O
InChIKey: HGBGVEOXPHGSOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.12, ALogP 0.96, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C1Nc2c(Cl)cccc2C1=O
InChIKey: MPLXQMMMGDYXIT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): COc1cccc2c1NC(=O)C2=O
InChIKey: URXIUXOJSICGOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.83, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)C1=O
InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.13, ALogP 1.84, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2C1=O
InChIKey: ROODQCZSWXEDJL-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 191.14, ALogP 0.52, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)C2=O
InChIKey: VYRDPBOVRAVNKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.44, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VDLOJRUTNRJDJO-ZYNSJIGGSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 193.2, ALogP -3.48, HBA 6, HBD 6, PSA 127.17, QED 0.26
Compound (SMILES): O=C1Nc2ccc(Cl)c(Cl)c2C1=O
InChIKey: WWSWHYAXEFLETD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: CGCVHJCZBIYRQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(Cl)ccc(Cl)c2C1=O
InChIKey: NUXYYWOWNFEMNH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2C1=O
InChIKey: KIFKRDLEAQUAAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(Cl)cc(Cl)cc2C1=O
InChIKey: AYGGQJHJRFZDFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)C1=O
InChIKey: XTXIILHWOQZVAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1ccc(Cl)c2c1NC(=O)C2=O
InChIKey: MWCJCUFHPFXQLS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.6, ALogP 1.78, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)C2=O
InChIKey: LDFQLYHDZZPAGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.6, ALogP 1.78, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)C2=O
InChIKey: SFWRUGVSPIELCW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.6, ALogP 1.78, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Br)NC(=O)C2=O
InChIKey: DQZFCBOXZKQQPM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 240.06, ALogP 1.89, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C1C(=O)N(CN2CCSCC2)c2ccccc21
InChIKey: VUDXQUPHRIDGMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 262.33, ALogP 1.22, HBA 4, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C1C(=O)N(CN2CCCCC2)c2ccccc21
InChIKey: SUNRAOPHWRLAPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): O=C1C(=O)N(CN2CCOCC2)c2ccccc21
InChIKey: ZRUIMDMDIRQCKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.51, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
InChIKey: GQEQKTGRIPEAKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 315.46, ALogP 5.14, HBA 2, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
InChIKey: JLUGWHXZCKLPBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 371.57, ALogP 6.7, HBA 2, HBD 0, PSA 37.38, QED 0.25
Compound (SMILES): O=C1C(=O)N(CCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: ZICIZFBOAQLOTF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 320.3, ALogP 1.45, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc54)cc3)cc2)c2ccccc21
InChIKey: OGTUYARYUMRJAT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.53, ALogP 4.74, HBA 4, HBD 0, PSA 74.76, QED 0.37
Compound (SMILES): O=C1C(=O)N(CO)c2ccccc21
InChIKey: MHGOPQDELUOKPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.17, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cl)c2ccccc21
InChIKey: ZGPFGHSOYPBCGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.58, ALogP 1.37, HBA 2, HBD 0, PSA 37.38, QED 0.45
Compound (SMILES): O=C1C(=O)N(CCBr)c2ccccc21
InChIKey: SJALPCXFOSGNST-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 254.08, ALogP 1.61, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C1C(=O)N(CCI)c2ccccc21
InChIKey: OBYVXAUONRVYHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.08, ALogP 1.65, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): CC(=O)N1C(=O)C(=O)c2ccccc21
InChIKey: LPGDEHBASRKTDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 189.17, ALogP 0.76, HBA 3, HBD 0, PSA 54.45, QED 0.57
Compound (SMILES): O=C1C(=O)N(C(=O)CCl)c2ccccc21
InChIKey: QIIJWWPCEHPDIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.62, ALogP 0.98, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): CCC(=O)N1C(=O)C(=O)c2ccccc21
InChIKey: IHNYAHBLLCMRCD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.15, HBA 3, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): CCCC(=O)N1C(=O)C(=O)c2ccccc21
InChIKey: LYWOFWNKZLWLPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.22, ALogP 1.54, HBA 3, HBD 0, PSA 54.45, QED 0.71
Compound (SMILES): O=C(O)CN1C(=O)C(=O)c2ccccc21
InChIKey: KYAMYNWIAQNFEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 205.17, ALogP 0.3, HBA 3, HBD 1, PSA 74.68, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: VEBLIIOSJXGVAW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 271.7, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: KGRJPLRFGLMQMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.15, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: UFTXSYLWLUWMAC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 266.3, ALogP 2.59, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc32)cc1C
InChIKey: NKKWAKKVEVLEPX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 294.35, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CCc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: RSHQIUJQSSPXSC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 280.33, ALogP 2.85, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: CUJLSJKIJGUGKA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.38, ALogP 3.58, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1cc(NCN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC
InChIKey: PMOXSSDYTPGESZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 2.31, HBA 6, HBD 1, PSA 77.1, QED 0.81
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UICFGOSRHHZBHZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 334.16, ALogP 4.87, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cccc(Br)c23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GBCVNJCVWVIDED-BGIGGGFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccccc2)cc1)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIKey: MDWWHBBQBHUAQF-UHFFFAOYSA-N
Target: Creatine kinase M-type (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00563
Assay: Inhibition of rabbit muscle creatine kinase-MgATP complex by pH-stat assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 411.41, ALogP 5.13, HBA 4, HBD 2, PSA 96.61, QED 0.43
Compound (SMILES): Nc1nc(OCCc2cccs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BVOKQKZIUWGDTK-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.43, ALogP -0.3, HBA 11, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2ccsc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OISMCBJDQAPTCF-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 393.43, ALogP -0.3, HBA 11, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2c[nH]c3c(Br)cccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DKKUXTZYGGOBFU-BGIGGGFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): O=Cc1cc2ccccc2[nH]1
InChIKey: SBNOTUDDIXOFSN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 30 mins prior to substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 145.16, ALogP 1.98, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UIPASAROPWUJRQ-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 426.43, ALogP 0.12, HBA 10, HBD 5, PSA 164.56, QED 0.29
Compound (SMILES): Nc1nc(OCCc2cc[nH]c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OBDCLFIHFXHMSJ-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 376.37, ALogP -1.03, HBA 10, HBD 5, PSA 164.56, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C)c(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2c1
InChIKey: XQGKDEOQGUAZRW-QTQZEZTPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 470.49, ALogP 0.44, HBA 11, HBD 5, PSA 173.79, QED 0.25
Compound (SMILES): Nc1nc(OCCc2cc3ccccc3[nH]2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VWETWISDPZSJHC-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.43, ALogP 0.12, HBA 10, HBD 5, PSA 164.56, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)cc3ccccc32)cc1
InChIKey: ZJDAEJJMDHYEGB-HUBRGWSESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 580.62, ALogP 1.14, HBA 13, HBD 4, PSA 187.84, QED 0.21
Compound (SMILES): COc1ccc2[nH]cc(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2c1
InChIKey: HIDGDYNRSPJOMR-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.46, ALogP 0.13, HBA 11, HBD 5, PSA 173.79, QED 0.26
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(O)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CPKNPTKTLVLFFU-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.43, ALogP -0.17, HBA 11, HBD 6, PSA 184.79, QED 0.23
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(F)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VEJNLHIDLOHNST-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.42, ALogP 0.26, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): O=C(Nc1ccccn1)c1cccs1
InChIKey: GFDOUDIYCCVPDR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Nc1nc(OCCn2cnc3ccccc32)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KTEOQJBVVWABJA-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 427.42, ALogP -0.55, HBA 12, HBD 4, PSA 166.59, QED 0.31
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(Cl)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RBLGZQGAVZQMSY-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.88, ALogP 0.78, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): O=C(Nc1cccnc1)c1cccs1
InChIKey: UPLHUDRMLWWFRE-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 950.48 nM (pChEMBL 6.019999980926514)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(Br)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZUYSJPWNKBPSJB-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(OCCc4c[nH]c5ccccc45)nc32)[C@H](O)[C@@H]1O
InChIKey: LMJAPBLXLKIKOZ-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.49, ALogP 0.27, HBA 10, HBD 5, PSA 173.43, QED 0.26
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(I)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RPHVWFYWABZLPJ-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 552.33, ALogP 0.73, HBA 10, HBD 5, PSA 164.56, QED 0.22
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cc(Cl)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QEBJMUICJFPGLR-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 460.88, ALogP 0.78, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=N)N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QMUIGEKTFVSTGA-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.34, ALogP -2.11, HBA 9, HBD 6, PSA 184.29, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WOAZCBPWCCREDO-UQDAOCEXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.44, ALogP -0.75, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OXLUZSPXALFOBX-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NFMJXEMKAVCGPF-IOSLPCCCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 311.3, ALogP -1.58, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): Nc1nc(OCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VHMUQIWMOXQFBP-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.44, ALogP 0.37, HBA 10, HBD 4, PSA 148.77, QED 0.55
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccco1
InChIKey: DWJOEJDGHVXXEB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.62, ALogP 2.55, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): Nc1nc(OCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LNJMSJMYTVMMGS-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.4, ALogP -0.36, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UDWLAWJOABGYPL-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.42, ALogP 0.03, HBA 10, HBD 4, PSA 148.77, QED 0.4
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccco1
InChIKey: HMICIXHTRIFAET-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 268.07, ALogP 2.66, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VZCKGCMWUBEJIH-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.45, ALogP 0.42, HBA 10, HBD 4, PSA 148.77, QED 0.38
Compound (SMILES): C[C@@H](CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: SMVWSEWROWANMH-KFAHYOAQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.45, ALogP 0.59, HBA 10, HBD 4, PSA 148.77, QED 0.43
Compound (SMILES): Nc1nc(OCCc2ccccc2F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HZNIOQJYVBRCCU-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2cccc(F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VJSICGUJMFZSKL-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1cccs1
InChIKey: DJOJRYLDSBEZMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 240.31, ALogP 1.94, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1
InChIKey: LJTINUKMKJKLBT-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): Nc1nc(OCCc2ccc(F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WJXSIJUIBOTFHQ-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LCDBQJZQQFLFGG-QTQZEZTPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 437.46, ALogP 0.79, HBA 10, HBD 4, PSA 148.77, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c3ccccc32)cc1
InChIKey: XLGOPZUMYJVFMX-HUBRGWSESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 580.62, ALogP 1.14, HBA 13, HBD 4, PSA 187.84, QED 0.21
Compound (SMILES): COc1cccc(C(=O)Oc2cncc(Cl)c2)c1
InChIKey: UIXQHURPUVBNCZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 263.68, ALogP 2.96, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): Cc1c(O)cc2oc3c(c(=O)c2c1O)-c1ccc(O)cc1OC3O
InChIKey: NCWLTPKGFNPAMP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using RhEVNLDAEFK-Quencher as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 328.28, ALogP 2.27, HBA 7, HBD 4, PSA 120.36, QED 0.5
Compound (SMILES): CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-NXWOVTFFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]beta-CIT from rat SERT expressed in HeLa cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): COC(=O)C1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1
InChIKey: BDSYECBSUUOPCT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 379.5, ALogP 3.41, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): Oc1ccc(/C=N/Nc2ccccc2)cc1
InChIKey: YHAWESUIYFBDOI-GXDHUFHOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 212.25, ALogP 2.84, HBA 3, HBD 2, PSA 44.62, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(CCN2C[C@H](N)[C@@H](c3cc(F)c(F)cc3F)CC2=O)c1
InChIKey: GLUOLZICVAKESK-BEFAXECRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 426.46, ALogP 2.39, HBA 4, HBD 1, PSA 80.47, QED 0.74
Compound (SMILES): N[C@H]1CN(CCc2cccc(C(=O)O)c2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: QXKPQSPVHRYOGI-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 392.38, ALogP 2.69, HBA 3, HBD 2, PSA 83.63, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](N)[C@@H](c4cc(F)c(F)cc4F)CC3=O)ncn2)c1
InChIKey: QIEGWZCSDXFINY-BEFAXECRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.48, ALogP 2.81, HBA 6, HBD 1, PSA 106.25, QED 0.58
Compound (SMILES): N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: LKUGIJRTOCZQPS-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 427.38, ALogP 2.59, HBA 5, HBD 1, PSA 75.35, QED 0.6
Compound (SMILES): N[C@H]1CN(c2cc(N3CC[C@@H](O)C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: CQYNEYNAGPMZNH-SIVJFFJCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.4, ALogP 1.31, HBA 6, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: KLKHVLINJXRNBG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): O=C1C=C(N2CCOCC2)CC(c2ccccc2)C1
InChIKey: VLZQFDDJCCNSCZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.33, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)CCC/C1=C\c1ccc(O)c(Br)c1
InChIKey: YOLKEKNTCBWPSD-VOMDNODZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of GST-p300 HAT assessed as histone acetylation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.15, ALogP 5.84, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): N[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: DIRIFWIKLRTNMB-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 392.38, ALogP 2.72, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): O=c1cc(-c2cccs2)oc(N2CCOCC2)c1
InChIKey: MEBJAUWWCSKYMY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.32, ALogP 2.2, HBA 5, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): O=c1cc(-c2ccsc2)oc(N2CCOCC2)c1
InChIKey: LICYALMZYZNUAP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.32, ALogP 2.2, HBA 5, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): O=c1cc(-c2ccco2)oc(N2CCOCC2)c1
InChIKey: AHAIOLWQJGMAQA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.25, ALogP 1.74, HBA 5, HBD 0, PSA 55.82, QED 0.81
Compound (SMILES): O=Cc1sccc1-c1cc(=O)cc(N2CCOCC2)o1
InChIKey: MRKOHWNNDFLKKM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.33, ALogP 2.02, HBA 6, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): O=c1cc(-c2ccc3[nH]ccc3c2)oc(N2CCOCC2)c1
InChIKey: AWODDYAKSFDGCI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.62, HBA 4, HBD 1, PSA 58.47, QED 0.79
Compound (SMILES): O=c1cc(-c2csc3ccccc23)oc(N2CCOCC2)c1
InChIKey: OHDSUVFBAQUPBM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(-c2cc3ccccc3s2)oc(N2CCOCC2)c1
InChIKey: PNTHQTGJVXEBNI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(-c2cc3ccccc3o2)oc(N2CCOCC2)c1
InChIKey: FFDIMOCTDZWGJB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 297.31, ALogP 2.89, HBA 5, HBD 0, PSA 55.82, QED 0.73
Compound (SMILES): O=c1cc(-c2cccc3ccccc23)oc(N2CCOCC2)c1
InChIKey: VSXKSTFHVOSHSV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc3ccccc3c2)oc(N2CCOCC2)c1
InChIKey: FNMVAZNGFWLDOQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)c2ccccc12
InChIKey: NTNWMKZFNSPZSP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.61, HBA 4, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc(N2CCOCC2)c1
InChIKey: ZJOMZZQTJIYOSC-VOTSOKGWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 2.65, HBA 4, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): O=c1cc(-c2ccccc2C(F)(F)F)oc(N2CCOCC2)c1
InChIKey: UOLLQCUFJVRTEB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.29, ALogP 3.16, HBA 4, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): Nc1ccccc1-c1cc(=O)cc(N2CCOCC2)o1
InChIKey: SGCZGVONFZVNLU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 1.73, HBA 5, HBD 1, PSA 68.7, QED 0.84
Compound (SMILES): O=Cc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)c2ccccc12
InChIKey: CMSOIWCOJOCLLQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 3.11, HBA 5, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIKey: FXWMYWWDFVNVOA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 3.49, HBA 6, HBD 1, PSA 81.01, QED 0.89
Compound (SMILES): O=C(Nc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1)OCc1ccccc1
InChIKey: UYFSNCXAHVBFRI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 3.89, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): O=c1cc(-c2cccc3cccnc23)oc(N2CCOCC2)c1
InChIKey: GJFZIARIYRYNDJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.69, HBA 5, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: IBXUISQIAHYEGD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.02, HBA 5, HBD 0, PSA 66.47, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIKey: GGAAWYRRMFPEHA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.02, HBA 5, HBD 0, PSA 66.47, QED 0.84
Compound (SMILES): O=c1cc(-c2cccc(OC(F)(F)F)c2)oc(N2CCOCC2)c1
InChIKey: JPLBUPJVHSQCHM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.29, ALogP 3.04, HBA 5, HBD 0, PSA 51.91, QED 0.86
Compound (SMILES): O=c1cc(-c2cccc3c2oc2ccccc23)oc(N2CCOCC2)c1
InChIKey: YREPYLIFIQVESI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 347.37, ALogP 4.04, HBA 5, HBD 0, PSA 55.82, QED 0.55
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1
InChIKey: XRKYMMUGXMWDAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.51, ALogP 4.76, HBA 6, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): O=c1cc(-c2ccc(OC(F)(F)F)cc2)oc(N2CCOCC2)c1
InChIKey: SLTOCNIDNJVXOE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.29, ALogP 3.04, HBA 5, HBD 0, PSA 51.91, QED 0.86
Compound (SMILES): O=c1cc(-c2ccccc2OCc2ccccc2)oc(N2CCOCC2)c1
InChIKey: WTBJFFHLMLEZKK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 363.41, ALogP 3.72, HBA 5, HBD 0, PSA 51.91, QED 0.69
Compound (SMILES): O=c1cc(-c2cccc(OCc3ccccc3)c2)oc(N2CCOCC2)c1
InChIKey: NQVXBNYJXVKZBA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.41, ALogP 3.72, HBA 5, HBD 0, PSA 51.91, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc(N2CCOCC2)c1
InChIKey: QEXYPSGIECCYPS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 3.72, HBA 5, HBD 0, PSA 51.91, QED 0.69
Compound (SMILES): CC(=O)c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: MUGFHNCVHGYLEQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.35, HBA 5, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): O=Cc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: JXTKUJIDCHLXDV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 1.96, HBA 5, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): O=C(O)c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: DIBMCWVULMJJDM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 1.84, HBA 5, HBD 1, PSA 79.98, QED 0.93
Compound (SMILES): COC(=O)c1ccccc1-c1cc(=O)cc(N2CCOCC2)o1
InChIKey: NOHUBHMKBHQSCG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 1.93, HBA 6, HBD 0, PSA 68.98, QED 0.81
Compound (SMILES): COC(=O)c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: HPDCYDAYQUYXPR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 1.93, HBA 6, HBD 0, PSA 68.98, QED 0.81
Compound (SMILES): O=C(OCc1ccccc1)c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIKey: JTKPYFIRSCGPQI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.42, ALogP 3.5, HBA 6, HBD 0, PSA 68.98, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(-c3ccccc3)cc2)oc(N2CCOCC2)c1
InChIKey: MIZPDLBPZZKHCN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.81, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): COC(=O)c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)c(N)c1
InChIKey: KALAKFDLSMBUAE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.34, ALogP 1.51, HBA 7, HBD 1, PSA 95, QED 0.67