lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N=[N+]=[N-])c(Cc3ccccc3)cnc2n1
InChIKey: GFTOIPQCHLKALF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 275.32, ALogP 4.47, HBA 3, HBD 0, PSA 74.54, QED 0.4
Compound (SMILES): Cc1ccc2c(S)c(Cc3ccccc3)cnc2n1
InChIKey: JNNOALSYCGYTDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.37, ALogP 3.82, HBA 3, HBD 1, PSA 25.78, QED 0.71
Compound (SMILES): CN(C)c1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: ZPFVOJKWFWIWKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 322.37, ALogP 2.33, HBA 5, HBD 2, PSA 78.35, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(N(CCO)CCO)ccc2c1O
InChIKey: YPOSBFDSHKBNNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 1.06, HBA 7, HBD 4, PSA 118.81, QED 0.46
Compound (SMILES): Cc1ccc2c(NC3CCCCC3)c(Cc3ccccc3)cnc2n1
InChIKey: RHHLBQWOANJNGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 5.27, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): Cc1ccc2c(NN)c(Cc3ccccc3)cnc2n1
InChIKey: DJJCXLWOUHOPRW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 264.33, ALogP 2.81, HBA 4, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): Cc1ccc2c(O)c(Cc3ccccc3Cl)cnc2n1
InChIKey: TVGXHFOPOIUKGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 284.75, ALogP 3.89, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2ncccc2c1O
InChIKey: GMZBBHDOTINUDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 2748 nM (pChEMBL 5.559999942779541)
Descriptors: MW 279.3, ALogP 2.27, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(NCc3ccccc3)ccc2c1O
InChIKey: USYBDHKDWAGJOV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.44, ALogP 3.88, HBA 5, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(CNc1ccccc1)n2Cc1ccccc1F
InChIKey: PELMSXQTEQOWAF-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.57, ALogP 6.82, HBA 3, HBD 2, PSA 46.06, QED 0.33
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)cc3Cl)cn2-c2ccc(O)cc2)cc1
InChIKey: VIMDFWOMPNGDMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human cyclooxygenase-1 evaluated by enzyme linked immunosorbent assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 378.82, ALogP 4.98, HBA 5, HBD 3, PSA 78.51, QED 0.47
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)cc2)c(Cl)c1
InChIKey: RYDWJBNYCSGOFO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 3605 nM (pChEMBL 5.440000057220459)
Descriptors: MW 313.14, ALogP 4.12, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(Br)c2)c(Cl)c1
InChIKey: AVSKLCKLTAIMHU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.03, ALogP 4.88, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(Cl)c(-c2cccc3cc(O)ccc23)c(Cl)c1
InChIKey: WFYCNZXXXWEGHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 347.2, ALogP 5.15, HBA 2, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2nc(C)ccc2c1O
InChIKey: KPXWNJGVBKCXKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 1.82, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): Cc1ccc2c(O)c(C(=O)OCc3ccccc3)cnc2n1
InChIKey: KMTZBDNNZJPRFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 3, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: MRUDLHYHNREGHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 293.33, ALogP 2.57, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC(C)(C)CCC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIKey: OYKLVWKWZOIPKT-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 471.58, ALogP 6.85, HBA 3, HBD 2, PSA 63.13, QED 0.31
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(-c1nc(-c3ccccc3)no1)n2Cc1ccccc1F
InChIKey: MNLRJHZEOCBDLW-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.56, ALogP 6.92, HBA 5, HBD 1, PSA 72.95, QED 0.29
Compound (SMILES): O=C(O)Cc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: COOBJKRJONOFHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 426.09, ALogP 5.91, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): O=C(O)CNc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: SWLMBQBHXJFLIR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.11, ALogP 5.78, HBA 3, HBD 3, PSA 69.56, QED 0.48
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc2n1
InChIKey: BCPIVBRTJNYLEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 327.77, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NN3CCOCC3)cnc2n1
InChIKey: JSMGSYKGVHOBBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 0.62, HBA 6, HBD 2, PSA 87.58, QED 0.84
Compound (SMILES): O=C(CC1CC2CCC1C2)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIKey: OTJDIPUAISRLOZ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 495.6, ALogP 6.85, HBA 3, HBD 2, PSA 63.13, QED 0.29
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)c(C(=O)Nc1ccccc1)cn2Cc1ccccc1F
InChIKey: BQYDLTJWAOTGJQ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.55, ALogP 6.46, HBA 3, HBD 2, PSA 63.13, QED 0.35
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c1)n2Cc1ccccc1F
InChIKey: PTOMITCDMBEDLZ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 655.75, ALogP 6.36, HBA 6, HBD 4, PSA 152.39, QED 0.15
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3cc4cc(NC(=O)CC(C)(C)C)ccc4n3Cc3ccccc3F)c2)cc1
InChIKey: REDMUQMEGPUGBW-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 669.78, ALogP 6.62, HBA 6, HBD 4, PSA 138.4, QED 0.13
Compound (SMILES): C[S+]([O-])c1ccc(NC(=O)c2cccc(NC(=O)c3cc4cc(NC(=O)CC(C)(C)C)ccc4n3Cc3ccccc3F)c2)cc1
InChIKey: BCDVXPHWQORTOX-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 638.77, ALogP 7.45, HBA 5, HBD 3, PSA 115.29, QED 0.15
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c1)n2Cc1ccccc1F
InChIKey: VGTYJLKTYHJALS-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 654.76, ALogP 7.11, HBA 6, HBD 3, PSA 126.37, QED 0.16
Compound (SMILES): C[C@]1(C(=O)OCc2ccccc2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: KMEJLXYWBXIHMZ-JRFVFWCSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.49, ALogP 5.15, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): O=C(O)CCNc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: BTHQJOROLTXSRV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.13, ALogP 6.17, HBA 3, HBD 3, PSA 69.56, QED 0.43
Compound (SMILES): O=C(O)C(=O)Nc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: BPNAEYPMWGNDGQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 455.09, ALogP 5.3, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NN3CCN(C)CC3)cnc2n1
InChIKey: PFSDRKNZQWWEQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 0.54, HBA 6, HBD 2, PSA 81.59, QED 0.84
Compound (SMILES): CC1(CC(=O)Nc2ccc3c(c2)cc(C(=O)Nc2ccccc2)n3Cc2ccccc2F)CCCC1
InChIKey: HLJNGIXNJBKBBG-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.59, ALogP 6.99, HBA 3, HBD 2, PSA 63.13, QED 0.3
Compound (SMILES): C=CCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: WJRBGHXSPIFNBU-RLLQIKCJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 314.43, ALogP 4.13, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C=CCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DIWGSLNGJZKMCD-NRSPTQNISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.45, ALogP 4.52, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): O=C(O)CC(=O)Nc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: SSPTZMICBQOZRJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 469.12, ALogP 5.69, HBA 3, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): O=C(O)CCC(=O)Nc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: DIKVWUHCQNFJQS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.15, ALogP 6.09, HBA 3, HBD 3, PSA 86.63, QED 0.41
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC3CCCCC3)cnc2n1
InChIKey: UAOHPZFNVPCRPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 2.71, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC3CCC(C)CC3)cnc2n1
InChIKey: LJEDDMCIFWLERA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 299.37, ALogP 2.95, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCCC(C)C)cnc2n1
InChIKey: XPPSZUBTUCEBEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 2.42, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): O=C(CC1CCCC1)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIKey: VBNBMVNAVUHCMQ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 469.56, ALogP 6.6, HBA 3, HBD 2, PSA 63.13, QED 0.32
Compound (SMILES): CC(C)(C)C/C(S)=N/c1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIKey: LOZRUXDPWUMZCV-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 473.62, ALogP 7.48, HBA 3, HBD 2, PSA 46.39, QED 0.17
Compound (SMILES): C=CCCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: OGWPEHWENJNJMA-FCEUIQTBSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 342.48, ALogP 4.91, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): C[C@]1(C(=O)NCCc2ccccc2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DYNZVVWJZHKCKP-GPXOXTDOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 377.53, ALogP 4.76, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1c(O)ccc2c(-c3c(Cl)cc(NC(=O)O)cc3Cl)cccc12
InChIKey: HOFMVIZUUIREPR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 362.21, ALogP 5.92, HBA 2, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): O=C(O)Nc1cc(Cl)c(-c2cccc3c(-c4ccccc4)c(O)ccc23)c(Cl)c1
InChIKey: YTJRUGBPZHFBMK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.28, ALogP 7.28, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(F)cc3)cnc2n1
InChIKey: QMAMYFKQVIXZAF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 311.32, ALogP 2.71, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1
InChIKey: BCUYZUSIUCGMDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 2.58, HBA 5, HBD 2, PSA 84.34, QED 0.77
Compound (SMILES): CC(C)(C)CS(=O)(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIKey: SIDSHIMHJXKZBS-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 493.6, ALogP 5.87, HBA 4, HBD 2, PSA 80.2, QED 0.34
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIKey: PKFHERFNDOXPBE-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 457.55, ALogP 5.86, HBA 3, HBD 2, PSA 63.13, QED 0.38
Compound (SMILES): C[C@]1(C(=O)NC2CC3CCC2C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QFGBXMNKPLHDLK-SMPAFLLBSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.53, ALogP 4.71, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): C[C@]1(C(=O)NCC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DHBIWVAWNUNKJG-WPKHNGPTSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.63, ALogP 5.74, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc2c(-c3c(Cl)cc(NC(=O)CC(=O)O)cc3Cl)cccc2c1C(C)C
InChIKey: ZJBJLVZJXUYGMP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory concentration against cloned human thyroid hormone receptor alpha 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.33, ALogP 6.36, HBA 3, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): C(#Cc1ccccn1)C1=CCCC1
InChIKey: PJMNINJICZHJJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 169.23, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): C(#Cc1ccccn1)C1=CCCCC1
InChIKey: ZWQFPYQWWDBORG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 183.25, ALogP 2.93, HBA 1, HBD 0, PSA 12.89, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1
InChIKey: CWPSZVWRTWBHKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.35, ALogP 2.88, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCCc3ccccc3)cnc2n1
InChIKey: NOPDFTZVAJQFFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 307.35, ALogP 2.62, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC(C)(C)CC(=O)Nc1cccc2c1cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIKey: OBZXKXPZMYAOGF-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 457.55, ALogP 6.46, HBA 3, HBD 2, PSA 63.13, QED 0.35
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cc[nH]n1)n2Cc1ccccc1F
InChIKey: ZIPIQUIDYUNNDM-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.51, ALogP 5.18, HBA 4, HBD 3, PSA 91.81, QED 0.38
Compound (SMILES): CC(NC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12)C12CC3CC(CC(C3)C1)C2
InChIKey: AEORYXMWRGDQDS-LIFQUHLFSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.65, ALogP 6.12, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): CC1(C)C2CCC(NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)C1C2
InChIKey: GREUENDQALGMMV-XSYRNFCJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.59, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C(#CC1CCCCC1)c1ccccn1
InChIKey: WDQDPHLOSGNFKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 185.27, ALogP 3.01, HBA 1, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Sc2ccc3ccccc3c2)CCC1
InChIKey: TYYBKQGONXRWMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 341.48, ALogP 5.86, HBA 2, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccco3)cnc2n1
InChIKey: YTAXNXDGKHGYIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 283.29, ALogP 2.17, HBA 5, HBD 2, PSA 88.25, QED 0.77
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC(C)c3ccccc3)cnc2n1
InChIKey: MSQYTUVOQBAORZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 307.35, ALogP 3.13, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1nncs1)n2Cc1ccccc1F
InChIKey: OXBIKOOULJYAKT-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 465.55, ALogP 5.31, HBA 6, HBD 2, PSA 88.91, QED 0.4
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cccnc1)n2Cc1ccccc1F
InChIKey: YNCRJUOFYKWWKH-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 458.54, ALogP 5.85, HBA 4, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)[C@@]1(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]13)C2(C)C
InChIKey: AWFKUZKMHLKRBA-LRZFQQLUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.61, ALogP 5.59, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): C[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: YYIDRXGXLIOEDJ-DXYQEDLISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.6, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Sc2ccncc2)CCC1
InChIKey: GUFUFYFRTYYYNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 292.41, ALogP 4.1, HBA 3, HBD 0, PSA 25.78, QED 0.78
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Oc2ccncc2)CCC1
InChIKey: MIIYQQFUHBXFKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 276.34, ALogP 3.39, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc([N+](=O)[O-])cc3)cnc2n1
InChIKey: HHAVWYHRLUEVRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 338.32, ALogP 2.48, HBA 6, HBD 2, PSA 118.25, QED 0.56
Compound (SMILES): Oc1ccc(-n2cc(-c3ccc(O)cc3Cl)nc2-c2ccc(O)cc2Cl)cc1
InChIKey: HZOJRKQNFXRROG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human cyclooxygenase-1 evaluated by enzyme linked immunosorbent assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 413.26, ALogP 5.63, HBA 5, HBD 3, PSA 78.51, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(C(N)=O)cc1)n2Cc1ccccc1F
InChIKey: SCRMLTMONJRUCH-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.57, ALogP 5.55, HBA 4, HBD 3, PSA 106.22, QED 0.31
Compound (SMILES): C[C@]1(C(=O)NC2C3CC4CC(C3)CC2C4)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: GBNHOQWDXVLAFY-SRYDNDORSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.6, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Nc2cccnc2)CCC1
InChIKey: WRGWVZSYGZNHDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 275.36, ALogP 3.42, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Oc2cccnc2)CCC1
InChIKey: QWERJDMEHCRBGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 276.34, ALogP 3.39, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): Clc1cncc(OC2C=C(C#Cc3ccccn3)CCC2)c1
InChIKey: PQYUZQUNWXAGHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 310.78, ALogP 4.04, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(N)cc3)cnc2n1
InChIKey: QZGMXJAEOXKUSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 2864 nM (pChEMBL 5.539999961853027)
Descriptors: MW 308.34, ALogP 2.16, HBA 5, HBD 3, PSA 101.13, QED 0.64
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1
InChIKey: HTZUVTTUPQMHOG-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 528.63, ALogP 6.16, HBA 4, HBD 2, PSA 83.44, QED 0.3
Compound (SMILES): CCOC(=O)C12CC3CC(CC(NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)(C3)C1)C2
InChIKey: DYTISOKVYHWYCW-ZOQHKRPUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.66, ALogP 5.42, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): C[C@]1(C(=O)N2C3CCCCC3C3CCCCC32)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QBUILYGRQMFSAV-MCUVCGQJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.65, ALogP 6.36, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): C(#Cc1ccccn1)C1=CCC(Nc2ccc3ccccc3c2)CC1
InChIKey: GXNDHQVYOXLGFK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 324.43, ALogP 5.18, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): C(#Cc1ccccn1)C1=CCC(NC2CCCC2)CC1
InChIKey: YIDWDVLMCROUKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 266.39, ALogP 3.44, HBA 2, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): CC(=O)N(C(C)=O)c1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1
InChIKey: UINJTCGTOJIYTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.42, ALogP 2.47, HBA 6, HBD 2, PSA 112.49, QED 0.71
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(NC(=O)c4ccccc4)cc3)cnc2n1
InChIKey: WSOLOFVPWSPKSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of bovine brain cortical membrane
Measurement: Ki = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 412.45, ALogP 3.83, HBA 5, HBD 3, PSA 104.21, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: MUENRDYXOADTOC-ZBRFXRBCSA-N
Target: Estrogen sulfotransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q95MF8
Assay: Compound was tested for inhibition of porcine endometrial estrogen sulfotransferase
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 256.39, ALogP 3.9, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): COc1cc(COC(=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(OC)c1OC
InChIKey: KGQMIJVIIHJLMD-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit NDUFA4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00483
Assay: Inhibitory concentration against NADH ubiquinone oxidoreductase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 384.43, ALogP 4.25, HBA 6, HBD 0, PSA 63.22, QED 0.69
Compound (SMILES): CC(C)(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: LGOMWSIGEIXWPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 405.5, ALogP 4.51, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): C=C(Cc1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)CCC(C)(C)O2
InChIKey: YDNOOMPTRZAXFS-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit NDUFA4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00483
Assay: Inhibitory concentration against NADH ubiquinone oxidoreductase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.47, ALogP 5.07, HBA 4, HBD 0, PSA 36.92, QED 0.71
Compound (SMILES): COc1c(CN(C(=O)C2CC2)c2ccccc2)ccc2c1OC(C)(C)C=C2
InChIKey: AYBGMHSHUIBQAY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR); range is 5-10 uM
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.82, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)O[C@H]1C
InChIKey: POOXLZWOEPOPHO-RCWXEYQLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory concentration against binding to FKBP12
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 672.78, ALogP 0.48, HBA 10, HBD 3, PSA 180.88, QED 0.3
Compound (SMILES): CC(C)N(Cc1cccc2c1OC(C)(C)C=C2)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CFKNGULBDDHDNU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration against PPAR delta receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.55, ALogP 6.59, HBA 2, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: IOIGVVYTXMGUFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 379.42, ALogP 3.32, HBA 6, HBD 1, PSA 88.69, QED 0.67
Compound (SMILES): C[C@H]1CCC[C@@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: FPQFYIAXQDXNOR-PMRAARRBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.38, ALogP 3.37, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: BUBRUGRTGCDHOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 391.47, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: QTKLDIPKJJAYHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 391.47, ALogP 4.26, HBA 5, HBD 1, PSA 79.46, QED 0.62
Compound (SMILES): Cc1ccc(-c2c[nH]nn2)cc1
InChIKey: ZPCIKQLLQORQCV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): c1ccc(-c2cnn[nH]2)cc1
InChIKey: LUEYUHCBBXWTQT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCCCCCCOc1ccc(O)cc1
InChIKey: HZBABTUFXQLADL-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inverse agonist activity at SF-1
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 208.3, ALogP 3.74, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): COc1c(C(C)n2cnc3ncccc32)ccc2c1C=CC(C)(C)O2
InChIKey: MCVWPJZBARCDLJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Effective concentration to inhibit production of hypoxia inducible factor 1-alpha protein
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 335.41, ALogP 4.23, HBA 5, HBD 0, PSA 49.17, QED 0.72
Compound (SMILES): c1ccc2c(c1)Cc1n[nH]nc1-2
InChIKey: SKHGPNWYRNEYRY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 157.18, ALogP 1.38, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1ccccc1-c1c[nH]nn1
InChIKey: UCFUJBVZSWTHEG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1ccccc1-c1c[nH]nn1
InChIKey: DXFUGJOFNXTOGO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 175.19, ALogP 1.48, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): c1ccc(-c2ccccc2-c2c[nH]nn2)cc1
InChIKey: YACUKHPVIIYUIY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): COc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1
InChIKey: GZADQGXCIZUJOR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 295.17, ALogP 4.6, HBA 2, HBD 1, PSA 29.46, QED 0.9
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1
InChIKey: AHJKRLASYNVKDZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: GTZFBQFSZBMRCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 393.44, ALogP 3.71, HBA 6, HBD 1, PSA 88.69, QED 0.65
Compound (SMILES): CCc1ccc(-c2c[nH]nn2)cc1
InChIKey: CTPJEZVMISPIBV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 173.22, ALogP 2.03, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCc1ccc(-c2c[nH]nn2)cc1
InChIKey: IPKJAYICSIGFDG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 187.25, ALogP 2.42, HBA 2, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIKey: AKMFGWWEWTVUTP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 417.51, ALogP 4.97, HBA 5, HBD 1, PSA 79.46, QED 0.61
Compound (SMILES): Oc1ccc(-c2c[nH]nn2)cc1
InChIKey: HXNHIOBHKDBCAB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 161.16, ALogP 1.18, HBA 3, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): Nc1ccc(-c2c[nH]nn2)cc1
InChIKey: VMWYCRABJPLFCJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): Brc1ccc(-c2c[nH]nn2)cc1
InChIKey: RYKZCPFWGNDOQV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Ic1ccc(-c2c[nH]nn2)cc1
InChIKey: QOZRMBBTTGJVHA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 271.06, ALogP 2.08, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: VRAGHPQXFBYHBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.53, ALogP 5.04, HBA 5, HBD 1, PSA 79.46, QED 0.46
Compound (SMILES): Nc1ccc(SSCCNC(=O)/C(Cc2ccc(O)c(Cl)c2)=N/O)cc1
InChIKey: FKNGYYDVLVQTNP-RCCKNPSSSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 411.94, ALogP 3.56, HBA 7, HBD 4, PSA 107.94, QED 0.13
Compound (SMILES): Oc1cccc(-c2c[nH]nn2)c1
InChIKey: FAYFDHFGXKGPQA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 161.16, ALogP 1.18, HBA 3, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): Nc1cccc(-c2c[nH]nn2)c1
InChIKey: WSRYWQPIUCQKLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): c1ccc(CNc2cccc(-c3c[nH]nn3)c2)cc1
InChIKey: ICNTYHGHXVHTHC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 250.31, ALogP 3.08, HBA 3, HBD 2, PSA 53.6, QED 0.75