lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(O)C[C@H]1C[C@H](F)CN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: FFCBZUAKNXYRTA-CMXBXVFLSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 353.44, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)cc1
InChIKey: CCIDSDCHIWRPAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.4, ALogP 2.67, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cccn3C)nc(N)n2)o1
InChIKey: ZGQWFONFARBCNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 311.35, ALogP 1.9, HBA 6, HBD 2, PSA 98.97, QED 0.77
Compound (SMILES): COc1cc(C(=O)NCc2ncccc2C)nc(N)n1
InChIKey: FUTWRVQKLRHQKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 273.3, ALogP 0.7, HBA 6, HBD 2, PSA 103.02, QED 0.85
Compound (SMILES): Cc1ccc(-c2nc(N)nc(C(=O)NCc3ccccn3)c2C)o1
InChIKey: YRCMAVSQCRYFRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.36, ALogP 2.26, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc[nH]3)nc(N)n2)o1
InChIKey: OHYATDXPRIBEDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.32, ALogP 1.89, HBA 5, HBD 3, PSA 109.83, QED 0.68
Compound (SMILES): NCCC(c1ccccc1)c1ccccc1
InChIKey: KISZTEOELCMZPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.31, ALogP 3.17, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: BAXFMLZOUPMNQW-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.46, ALogP 4.8, HBA 4, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1ccc(CN2CCCC2=O)cc1OCCc1ccc2ccccc2c1
InChIKey: UZFYCISOWWEDLU-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.49, ALogP 4.68, HBA 3, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ncccc2C)nc(N)n1
InChIKey: SKIXXTANEXOQMD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.39, ALogP 2.37, HBA 6, HBD 2, PSA 103.02, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)c1
InChIKey: BOJBVPSBZMUXPG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.39, ALogP 2.37, HBA 6, HBD 2, PSA 103.02, QED 0.73
Compound (SMILES): CCc1c(C(=O)NCc2ccccn2)nc(N)nc1-c1ccc(C)o1
InChIKey: HZJBTXVDTJIKKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.38, ALogP 2.51, HBA 6, HBD 2, PSA 106.93, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(N)nc(C(=O)NCc3ncccc3C)c2C)o1
InChIKey: CIVPEXGIYUUOTF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 337.38, ALogP 2.57, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)n3C)nc(N)n2)o1
InChIKey: LEABFFRGVMYHEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.37, ALogP 2.2, HBA 6, HBD 2, PSA 98.97, QED 0.77
Compound (SMILES): CNCCC(c1ccccc1)c1ccccc1
InChIKey: AKEGHAUFMKCWGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: Ki = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 225.34, ALogP 3.43, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccc1
InChIKey: YHDCGYWZEFIUHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: Ki = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 239.36, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): NCCCC(c1ccccc1)c1ccccc1
InChIKey: MAAQGZFMFXQVOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: Ki = 2589 nM (pChEMBL 5.590000152587891)
Descriptors: MW 225.33, ALogP 3.56, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CNCCCC(c1ccccc1)c1ccccc1
InChIKey: GRKYNTKPAFRLLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 239.36, ALogP 3.82, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ncc[nH]3)nc(N)n2)o1
InChIKey: HHRCJSSFNCDUDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 298.31, ALogP 1.28, HBA 6, HBD 3, PSA 122.72, QED 0.67
Compound (SMILES): O=C(O)COCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: BHCJZNGDYXVVII-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.48, ALogP 4.31, HBA 5, HBD 1, PSA 73.58, QED 0.42
Compound (SMILES): Cc1ccsc1C(=CCCN1C[C@H](F)C[C@@H]1CC(=O)O)c1sccc1C.Cl
InChIKey: WFHWJXSYSQHJAE-QNBGGDODSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 393.55, ALogP 5.14, HBA 4, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Cc1ccsc1C(=CCCN1C[C@@H](F)C[C@@H]1CC(=O)O)c1sccc1C.Cl
InChIKey: WFHWJXSYSQHJAE-IDVLALEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 393.55, ALogP 5.14, HBA 4, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CCc1c(C(=O)NCc2ncccc2C)nc(N)nc1-c1ccc(C)o1
InChIKey: YOVOVQDSVQMVGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 351.41, ALogP 2.82, HBA 6, HBD 2, PSA 106.93, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)ncn2)o1
InChIKey: WIWUJNVPPHZIBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 294.31, ALogP 2.37, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cc1nc(C(=O)NCc2ccccn2)cc(-c2ccc(C)o2)n1
InChIKey: IUZJLAZMQMGQLI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.34, ALogP 2.68, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CN(C)CCCC(c1ccccc1)c1ccccc1
InChIKey: BDSUMBDGCUOHGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: Ki = 1151 nM (pChEMBL 5.940000057220459)
Descriptors: MW 253.39, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: RYBCVAAJKUTVPY-FQEVSTJZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 321.42, ALogP 4.06, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(O)C[C@@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: ZSHXWEIQLMBKTH-FQEVSTJZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.45, ALogP 4.45, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(C(C)C)n2)o1
InChIKey: DLQORZCPFGRCDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.4, ALogP 3.49, HBA 5, HBD 1, PSA 80.91, QED 0.77
Compound (SMILES): O=C(O)/C=C/c1ccc(COc2ccccc2)cc1OCCc1ccc2ccccc2c1
InChIKey: HHJYFJGRTMWIMW-CCEZHUSRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.5, ALogP 6.14, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): O=C(O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1ccc2ccccc2c1
InChIKey: IXFAJVJBLAGTDS-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 424.5, ALogP 6.14, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): O=C(O)C[C@@H]1C[C@@H](O)CN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: XFXHMSATEXGCHY-VQTJNVASSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): CNc1nc(C(=O)NCc2ccccn2)cc(-c2ccc(C)o2)n1
InChIKey: HBWXRCCGCWQONM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.36, ALogP 2.41, HBA 6, HBD 2, PSA 92.94, QED 0.75
Compound (SMILES): CNCCC1c2ccccc2Cc2ccccc21
InChIKey: PVWQFOKNAQZORV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 237.35, ALogP 3.33, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: SREGRCFSXVBPIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 400.48, ALogP 4.72, HBA 4, HBD 1, PSA 64.35, QED 0.44
Compound (SMILES): O=C(O)C#Cc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: CUWDWCVTMUTFJT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 396.45, ALogP 4.14, HBA 4, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: AIAVVLSHFBZLKB-QUCCMNQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.42, ALogP 3.03, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@@H](F)CN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: PYNVAQCIVBRKTO-VDWUQFQWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 339.41, ALogP 4.01, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@H]1C(=O)O)c1sccc1C
InChIKey: XBTCVKGYDAMJGM-INIZCTEOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.53, ALogP 4.8, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCn1ccnc1CNC(=O)c1cc(-c2ccc(C)o2)nc(N)n1
InChIKey: QSZUYZGRKRZVOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 326.36, ALogP 1.77, HBA 7, HBD 2, PSA 111.86, QED 0.74
Compound (SMILES): CCCn1ccnc1CNC(=O)c1cc(-c2ccc(C)o2)nc(N)n1
InChIKey: PAFRDJZWUBUWJO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.39, ALogP 2.16, HBA 7, HBD 2, PSA 111.86, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3nccn3C(C)C)nc(N)n2)o1
InChIKey: FOBLNBXDRQYXQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 340.39, ALogP 2.33, HBA 7, HBD 2, PSA 111.86, QED 0.74
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3ccnc3)ccc1/C=C/C(=O)O)O2
InChIKey: RUCOQAKDGFQSIK-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.57, ALogP 5.21, HBA 6, HBD 2, PSA 93.81, QED 0.43
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccccc1/C=C/C(=O)O)O2
InChIKey: FFXXDYJVLLGASF-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.48, ALogP 4.97, HBA 4, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2ccccc2)cc1OCCc1ccc2ccccc2c1
InChIKey: WUSLPNBZMRDEEB-CCEZHUSRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 408.5, ALogP 6.15, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2cccs2)cc1OCCc1ccc2ccccc2c1
InChIKey: XGKGVJIBKHFKMF-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.53, ALogP 6.21, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H](F)CN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: PYNVAQCIVBRKTO-MKSBGGEFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.41, ALogP 4.01, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(c1ccco1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIKey: OWUOBCQQFIQUAK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.38, ALogP 4.27, HBA 5, HBD 0, PSA 59.23, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1F
InChIKey: DWIRVJIYXZLKBW-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 278.71, ALogP 4.43, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CC(=O)c2cc(Cl)ccc2O)cc1
InChIKey: BGEULKLIKKJDIZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.81, ALogP 4.8, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: LPMUIPFHMOGKEV-UHFFFAOYSA-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 420.42, ALogP 2.36, HBA 6, HBD 1, PSA 104.22, QED 0.81
Compound (SMILES): COc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc2c1
InChIKey: DFAPSRVPHLAGPM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 400.46, ALogP 4.42, HBA 6, HBD 0, PSA 79.11, QED 0.5
Compound (SMILES): CCOc1cccc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)c1O
InChIKey: PNTBUADRDKJBID-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.43, ALogP 4.9, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2
InChIKey: PDSVCVIYQCAHPK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 315.84, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: MWQWZIWMSWUMLW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.42, ALogP 4.29, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): Cc1ccc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)c2c1.Cl
InChIKey: KHVHAQIJCRZTCR-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 316.33, ALogP 5.61, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): COc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1
InChIKey: VSTQHVUEYSKIPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): CC(C)N1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1CCO
InChIKey: YRTRVVOUPZVYFC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 344.5, ALogP 2.09, HBA 4, HBD 2, PSA 46.94, QED 0.8
Compound (SMILES): CC(C)OCc1cc(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c2ncccc12
InChIKey: IENYQAIEIIEHTE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 425.96, ALogP 4.84, HBA 5, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12
InChIKey: HUNTUYGOSLDWGM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.58, ALogP 5.35, HBA 5, HBD 1, PSA 49.64, QED 0.4
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc2n1
InChIKey: RSMKRDIAVCGWQO-UHFFFAOYSA-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 393.49, ALogP 4.66, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.Cl
InChIKey: OMULIADPFGXXQF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: OAMVIBKEICGPKK-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)ccc4O)CC3)ccc21.O=C(O)C(=O)O
InChIKey: PBTLWJTZPUSMCL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 4.85, HBA 5, HBD 1, PSA 40.87, QED 0.48
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3ccc(Br)c(C)c3)cc2CC1C
InChIKey: UKEJDCLUYWYEBI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 493.42, ALogP 4.25, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIKey: KUJSJBGRNMTXSM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.45, ALogP 3.36, HBA 6, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): Oc1c(CN2CCN(c3ccccc3F)CC2)cc(Br)c2cccnc12
InChIKey: VNMWKWVDDVPSBF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 6384 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.29, ALogP 4.16, HBA 4, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2c(C)cccc2c1NCCCN1CCOCC1
InChIKey: STOGPKPFDLLBDD-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  16590 nM (pChEMBL 4.78000020980835)
Descriptors: MW 357.45, ALogP 2.85, HBA 6, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): COc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1O
InChIKey: UTQRIOBWBSBXPN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 321.8, ALogP 3.4, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1
InChIKey: CPJKJYRQDTXRIM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 383.49, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): CCCCN(CCCC)CC1OCc2ccccc2CO1
InChIKey: CSKUMZNKDOLGDT-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. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 291.44, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1.Cl
InChIKey: AOLWGWFOTMKZOC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.43, ALogP 4.13, HBA 5, HBD 1, PSA 46.62, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: UZLRNDHSQJVNMP-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 487.03, ALogP 3.59, HBA 6, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): CCCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: DLOKIPLRZLLUNJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.52, ALogP 4.25, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): Cc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCCCC3)nc12
InChIKey: MMEGXGKPJBFANM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.5, ALogP 5.11, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): OC(CNC1CCCC1)Cn1c2ccccc2c2ccccc21
InChIKey: UIWHEXAVANZGHK-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 308.43, ALogP 3.69, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CCCCCC(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1.Cl
InChIKey: LESRJBCVPLMQJX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.53, ALogP 4.57, HBA 3, HBD 1, PSA 32.7, QED 0.66
Compound (SMILES): O=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIKey: MXEWFUONLMVUJE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.39, ALogP 3.49, HBA 7, HBD 2, PSA 114.18, QED 0.53
Compound (SMILES): Oc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1
InChIKey: ZGCNQHDVSASYMK-VQHVLOKHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.3, ALogP 3.82, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): O=C(C1CCCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIKey: QTKNMWPRIAHBLL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.47, ALogP 4.94, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): Oc1ccc(Br)cc1CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UDBUKNAECQQGSK-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 395.73, ALogP 4.13, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): COc1ccc(C(O)(CCC(C)C)C(CN2CCOCC2)c2ccccc2)cc1.Cl
InChIKey: IVFYVKWDQAKUBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.56, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1
InChIKey: IGKWIHYNVWWXOU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.52, ALogP 3.73, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): Br.CCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: KDEBGIMNCASXLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 216.33, ALogP 2.35, HBA 2, HBD 1, PSA 28.78, QED 0.75
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc(Cl)cc2)c1C
InChIKey: PPMOOBOFWGQFGC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.79, ALogP 4.21, HBA 3, HBD 0, PSA 39.07, QED 0.79
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCCC(C)C1
InChIKey: JVFMMAIMHHHKEZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 279.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: IIDBTGTXYSBETK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.34, ALogP 4.1, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1C.Cl
InChIKey: ZGZOYCYIXXYYOB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.39, ALogP 3.39, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1
InChIKey: QJAVBEBOJYWTSB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.28, ALogP 4.44, HBA 5, HBD 1, PSA 89.15, QED 0.55
Compound (SMILES): Cc1cccc(NC(c2ccccc2C)c2ccc3ccc(C)nc3c2O)n1
InChIKey: CJMZOSQIZSOMOE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.47, ALogP 5.46, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: GDEYSCBSQAECPV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 384.5, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1nc(-c2ccncc2)nc2ccccc12
InChIKey: CITNOEGVWLNGTQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.26, ALogP 2.7, HBA 4, HBD 0, PSA 47.9, QED 0.69
Compound (SMILES): CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: UQCPLKYCEZJXES-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(C)cc3)CC21
InChIKey: CFQPOWRJAPPJEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.46, ALogP 5.24, HBA 4, HBD 0, PSA 51.13, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIKey: UANYQOUDIMIUKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.89, ALogP 5.65, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): CCOCc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2ncccc12
InChIKey: KNEUIQKLGWBCKQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.49, ALogP 4.82, HBA 5, HBD 1, PSA 48.83, QED 0.59
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: DTIIIBSMXCOVDS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CNC2CCCC2)CCCC1.O=C(O)C(=O)O
InChIKey: STHKERSTWXSVOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.48, ALogP 3.72, HBA 3, HBD 2, PSA 37.19, QED 0.88
Compound (SMILES): O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: COTQFOUJZXUUCG-NRFANRHFSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.49, ALogP 2.92, HBA 6, HBD 2, PSA 98.66, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccc(F)cc3)nn2)CC1
InChIKey: XRTAVSIPSGJVGV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.53, ALogP 3.49, HBA 6, HBD 2, PSA 95.42, QED 0.52