lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3cccc(Cc4ccccc4)n3)[C@H]12
InChIKey: NCAYYLYJZJAIJB-QGQOSMOKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.55, ALogP 5.69, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: PQLBJVPZXNPVOS-HLBWOJLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.52, ALogP 6.78, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): O=c1cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2o1
InChIKey: FIRKPDSIWCEKFV-RMKNXTFCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.46, ALogP 4.38, HBA 4, HBD 1, PSA 45.48, QED 0.69
Compound (SMILES): Cn1cccc1CNC(=O)c1[nH]nc2c1CC1C3CCc4cc(O)ccc4C3CC[C@]21C
InChIKey: KZGFFOLRMVIQPW-JNCCZOJWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.55, ALogP 3.95, HBA 4, HBD 3, PSA 82.94, QED 0.59
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(Cc4ccccc4)cn3)[C@H]12
InChIKey: CIYFANMJXAJDRQ-PXFMIGGCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 3681 nM (pChEMBL 5.429999828338623)
Descriptors: MW 401.55, ALogP 5.69, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): O=c1cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc2o1
InChIKey: HMDKIXQRZGNMNZ-QPJJXVBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.9, ALogP 5.04, HBA 4, HBD 1, PSA 45.48, QED 0.62
Compound (SMILES): COc1ccc2oc(O)c/c(=N\C3CCN(C/C=C/c4ccccc4)CC3)c2c1
InChIKey: VZFMYWBHEYLPMY-ZYDZLLHBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.48, ALogP 4.23, HBA 5, HBD 1, PSA 58.2, QED 0.71
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc(CC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LTBDUUVNJFIMTM-RWYGWLOXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Negative logarithm of the drug concentration against H2 histamine receptor
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 743.91, ALogP 5.27, HBA 7, HBD 4, PSA 144.47, QED 0.12
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1Cc1c2n[nH]c1C(=O)NCc1cccnc1
InChIKey: LAASPRZCSGRTBU-JNCCZOJWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.54, ALogP 4.01, HBA 4, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIKey: PAZTVWMUEFXHCJ-CNQBRFMGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 341.45, ALogP 4.11, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(OCc4ccccc4)cn3)[C@H]12
InChIKey: WVADOAPMYIWNHV-GUDAJNQRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.55, ALogP 5.68, HBA 4, HBD 0, PSA 48.42, QED 0.59
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: OPTNEFBOFIJLSP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.92, ALogP 5.68, HBA 4, HBD 1, PSA 45.48, QED 0.43
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1
InChIKey: FBKMRPXQTLKWBJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.87, ALogP 4.25, HBA 6, HBD 1, PSA 63.94, QED 0.65
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1Cc1c2n[nH]c1C(=O)NCc1ccccn1
InChIKey: HUEZAYQWEHAOOR-JNCCZOJWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 428.54, ALogP 4.01, HBA 4, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1Cc1c2n[nH]c1C(=O)NCCc1cccnc1
InChIKey: JWDOKNDGPMTOKG-ZOXVPRFXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.56, ALogP 4.05, HBA 4, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): Cc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: ZMFUPPRTLMBMMF-ATEXLJOTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.45, ALogP 4.41, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): Cc1cccc(/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)n1
InChIKey: ZMFUPPRTLMBMMF-VVZPFDPASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.45, ALogP 4.41, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)CCO4)CC2)c2cc(Cl)ccc2o1
InChIKey: HXHZJLLLLXIFNR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.9, ALogP 4.46, HBA 5, HBD 1, PSA 54.71, QED 0.64
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)c2cc(Cl)ccc2o1
InChIKey: KSHGPOSCFJFCQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.85, ALogP 4.84, HBA 6, HBD 1, PSA 63.94, QED 0.58
Compound (SMILES): CCCN(CCC)C1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: High binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-GFCCVEGCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity towards porcine dopamine receptor 1 against radioligand [3H]-SCH- 23390
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCc1cccc(/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)n1
InChIKey: BIPJMTJKFWKTPB-JNUOBGGJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.48, ALogP 4.66, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4ocnc4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: WGWDDVTVUIMJOE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.87, ALogP 4.66, HBA 6, HBD 1, PSA 71.51, QED 0.49
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4ncoc4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: LYKCYSWDPGDWES-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.87, ALogP 4.66, HBA 6, HBD 1, PSA 71.51, QED 0.49
Compound (SMILES): CCCN(CCC)[C@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: High binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCn2ncc(Cl)c2C1
InChIKey: SHBKBFYVWDZZMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: High binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 255.79, ALogP 2.97, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): CCCNC1CCn2ncc(C(=O)OC)c2C1
InChIKey: YTVZWXSONDLPSZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity towards porcine dopamine receptor 1 against radioligand [3H]-SCH- 23390
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.3, ALogP 0.98, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4)cn3)[C@H]12
InChIKey: HHZIMMNFCYQCMJ-HOGJXEMQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.52, ALogP 5.77, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)cc1
InChIKey: SRSAJMUUGWBWRX-BZXXIZLTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 401.55, ALogP 6.07, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4[nH]ccc4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: BFIQZZJZWAZAOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.9, ALogP 5, HBA 4, HBD 2, PSA 61.27, QED 0.47
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4sccc4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: MHJBIYWKMDQWTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.95, ALogP 5.74, HBA 5, HBD 1, PSA 45.48, QED 0.42
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1Cc1c[nH]nc12
InChIKey: LYPKZGCWSASPDL-QMUDONBSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 294.4, ALogP 3.69, HBA 2, HBD 2, PSA 48.91, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCn2ncc(C(=O)OC)c2C1
InChIKey: PBNAEPBSIPQZEL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity towards porcine dopamine receptor 1 against radioligand [3H]-SCH- 23390
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.38, ALogP 2.11, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): CCCN(CCC)C1CCn2ncc(CO)c2C1
InChIKey: RVLMLEAKRSXVHD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity towards porcine dopamine receptor 1 against radioligand [3H]-SCH- 23390
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.37, ALogP 1.81, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): CCCN(CCC)C1CCn2ncc(C=O)c2C1
InChIKey: GFJQMJYOLGYPBB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity towards porcine dopamine receptor 1 against radioligand [3H]-SCH- 23390
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.36, ALogP 2.13, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)cc1
InChIKey: BHDWIWHASKLYGV-AAWXZMRRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 417.55, ALogP 5.77, HBA 4, HBD 0, PSA 48.42, QED 0.59
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccc(F)cc4)cn3)[C@H]12
InChIKey: BIMJRYUDZHNDRO-NWLSSWCYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.51, ALogP 5.9, HBA 3, HBD 0, PSA 39.19, QED 0.6
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4cc[nH]c4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: UHHIJJVXGANMKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 407.9, ALogP 5, HBA 4, HBD 2, PSA 61.27, QED 0.47
Compound (SMILES): Cn1ccc2ccc(CN3CCC(/N=c4\cc(O)oc5ccc(Cl)cc45)CC3)cc21
InChIKey: LBIYINAQWOZHMS-YYADALCUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration aganist melanin concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.93, ALogP 4.85, HBA 5, HBD 1, PSA 53.9, QED 0.51
Compound (SMILES): Cn1cc2c(n1)[C@@]1(C)CCC3c4ccc(O)cc4CCC3C1C2
InChIKey: NIDKEHYVRPGDLE-MPTUAUJUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 308.43, ALogP 3.7, HBA 3, HBD 1, PSA 38.05, QED 0.81
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccc(Cl)cc4)cn3)[C@H]12
InChIKey: APCDHORXRPILDB-NWLSSWCYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.97, ALogP 6.42, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)[C@H]12
InChIKey: RNFCGHVXHFGZTK-NWLSSWCYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 455.52, ALogP 6.78, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): COc1ccc2oc(O)c/c(=N\C3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: ZVVXUNMBLOALQB-LYBHJNIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.45, ALogP 3.44, HBA 7, HBD 1, PSA 76.66, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(CN2CCC(/N=c3\cc(O)oc4ccc(Cl)cc34)CC2)cc1
InChIKey: LCUDDISCOUEHMA-HPNDGRJYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.97, ALogP 5.65, HBA 4, HBD 1, PSA 48.97, QED 0.59
Compound (SMILES): COC(=O)Cn1cc2c(n1)[C@@]1(C)CCC3c4ccc(O)cc4CCC3C1C2
InChIKey: LBHLXRSCRQWUHK-MUJSTJFPSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 366.46, ALogP 3.33, HBA 5, HBD 1, PSA 64.35, QED 0.83
Compound (SMILES): COCCn1cc2c(n1)[C@@]1(C)CCC3c4ccc(O)cc4CCC3C1C2
InChIKey: YSZGTYAHCXJWGC-JJECGNGTSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.48, ALogP 3.81, HBA 4, HBD 1, PSA 47.28, QED 0.91
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccccn3)[C@H]12
InChIKey: TZEXWKAHTVFRCB-STLPRRMESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.43, ALogP 4.1, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): Cc1ccccc1-c1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIKey: BQGPQWKNFRIWCM-OFOKSQAISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.55, ALogP 6.07, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4C(F)(F)F)cn3)[C@H]12
InChIKey: QRNBWXXQNYSTQE-ALOJTJLXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 455.52, ALogP 6.78, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: UDUYCVOUOVCOFL-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.96, ALogP 3.85, HBA 6, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MAOZUYDDGGFCKF-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.9, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): O=c1ccn(C2CC(O)C(CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: TUZNCXRMWDUVNX-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.54, ALogP 2.77, HBA 6, HBD 3, PSA 96.35, QED 0.36
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc23)c(Cl)cc1Cl
InChIKey: YCQZJQGHFXBTSP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 553.45, ALogP 6.04, HBA 8, HBD 1, PSA 88.87, QED 0.26
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cccc3ccccc23)c2ccc(I)cc21
InChIKey: KEZJSZDVAAWYLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.4, ALogP 6.11, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): COc1ccccc1CCNC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@H](CCCCN)C(=O)NCCc1ccccc1
InChIKey: DHTVEQNFBKOXKZ-IZLXSDGUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 747.53, ALogP 4.35, HBA 6, HBD 6, PSA 154.81, QED 0.11
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIKey: LEDPJHJPZLJOPR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.93, ALogP 3.87, HBA 7, HBD 1, PSA 88.77, QED 0.43
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIKey: HQGCUZWLQSVONB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.37, ALogP 4.65, HBA 6, HBD 1, PSA 64.98, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccccc2C(=O)O)c1F
InChIKey: DUZHOJGEINDSQU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.35, ALogP 4.24, HBA 5, HBD 3, PSA 118.52, QED 0.42
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F
InChIKey: HFAGXMFFSVNIFM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.42, ALogP 4.3, HBA 6, HBD 3, PSA 121.76, QED 0.37
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccccc2C(=O)O)c1F
InChIKey: BUZNVJZUYOBGFM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 532.55, ALogP 6.36, HBA 6, HBD 4, PSA 130.55, QED 0.13
Compound (SMILES): C[C@H](CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccccc2C(=O)O)c1F
InChIKey: BUZNVJZUYOBGFM-QGZVFWFLSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.55, ALogP 6.36, HBA 6, HBD 4, PSA 130.55, QED 0.13
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: MJSXZJITRXAMNL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 574.63, ALogP 7.48, HBA 6, HBD 4, PSA 130.55, QED 0.1
Compound (SMILES): Cc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ZWPUSUVJSWLAIB-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.57, ALogP 6.67, HBA 6, HBD 4, PSA 130.55, QED 0.12
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(C)(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: ORLUTPZFCAVWRF-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.66, ALogP 7.66, HBA 6, HBD 4, PSA 130.55, QED 0.1
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: PZKOEVMQSIIXBX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.56, ALogP 5.94, HBA 7, HBD 5, PSA 156.57, QED 0.09
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: LKWJZYANXRMNDY-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 575.62, ALogP 6.43, HBA 7, HBD 4, PSA 133.79, QED 0.11
Compound (SMILES): CCN(CC)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: WCZMVMOGJTXXSE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 603.67, ALogP 7.21, HBA 7, HBD 4, PSA 133.79, QED 0.09
Compound (SMILES): CNc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ZUPGFALOXBNQDG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 561.59, ALogP 6.4, HBA 7, HBD 5, PSA 142.58, QED 0.1
Compound (SMILES): CCCCN(CCCC)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ABCWOUHEMVLCPX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 659.78, ALogP 8.77, HBA 7, HBD 4, PSA 133.79, QED 0.06
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(O)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: RKAZLUJVTMWGFR-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 548.55, ALogP 6.07, HBA 7, HBD 5, PSA 150.78, QED 0.11
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(OC(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: XBTZPGVJYAAGSD-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.63, ALogP 7.15, HBA 7, HBD 4, PSA 139.78, QED 0.1
Compound (SMILES): CCCOc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: RMNRSRIJBIVREN-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 590.63, ALogP 7.15, HBA 7, HBD 4, PSA 139.78, QED 0.09
Compound (SMILES): CCOc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: OHZOTTQXYRGNCI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 576.6, ALogP 6.76, HBA 7, HBD 4, PSA 139.78, QED 0.1
Compound (SMILES): COc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: AFUYUWPYIKCQHO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 562.57, ALogP 6.37, HBA 7, HBD 4, PSA 139.78, QED 0.12
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccccc3)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: ORKUICKSKHTSKN-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 608.65, ALogP 8.03, HBA 6, HBD 4, PSA 130.55, QED 0.08
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Oc3nc(Oc4cccc(C(=N)N)c4)c(F)c(NC(C)CCc4ccccc4)c3F)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIKey: UZDSHHOJEZSORT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 695.72, ALogP 7.3, HBA 8, HBD 5, PSA 168.88, QED 0.06
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCc3cccc(O)c3)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: FQLIKMPSGYHVEA-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 681.7, ALogP 7, HBA 8, HBD 6, PSA 179.88, QED 0.05
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCc3ccc(O)c(O)c3)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: RGCSOPKUCRBJQB-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 697.7, ALogP 6.7, HBA 9, HBD 7, PSA 200.11, QED 0.04
Compound (SMILES): CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ZCNCVJKZFRKREU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 631.68, ALogP 6.75, HBA 7, HBD 5, PSA 159.65, QED 0.08
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC(C)C(C)(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: OYSVUPDIORPOHP-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 659.73, ALogP 7.52, HBA 7, HBD 5, PSA 159.65, QED 0.07
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCCCCO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: INOHIFJWPVXYFX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 647.68, ALogP 5.86, HBA 8, HBD 6, PSA 179.88, QED 0.05
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCCCO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: WZAQKXKUNHQWQX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 633.65, ALogP 5.47, HBA 8, HBD 6, PSA 179.88, QED 0.06
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC(C)(C)CO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: PDMQGISGWGVTCA-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 647.68, ALogP 5.86, HBA 8, HBD 6, PSA 179.88, QED 0.07
Compound (SMILES): CCC(CO)NC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: BNDSNFGCNZIAPX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 647.68, ALogP 5.86, HBA 8, HBD 6, PSA 179.88, QED 0.07
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC(CO)CO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: XAFXNMWKEUUZTI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 649.65, ALogP 4.44, HBA 9, HBD 7, PSA 200.11, QED 0.07
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)O)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: OSHBNENFNJWBLV-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 576.56, ALogP 6.06, HBA 7, HBD 5, PSA 167.85, QED 0.1
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)N[C@H](O)C(=O)O)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: CPQFEOUMSXRLAI-KCHXJTDGSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 649.61, ALogP 4.49, HBA 9, HBD 7, PSA 217.18, QED 0.06
Compound (SMILES): CCNCCc1cccnc1
InChIKey: BLMSDGDROBLBIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 150.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CCN(C)CCc1cnccc1OC
InChIKey: NPEQTKAGKXQEPX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 194.28, ALogP 1.58, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CCN(C)CCc1cnccc1N
InChIKey: TULVRYOLTKEOHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 179.27, ALogP 1.16, HBA 3, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CCN(C)CCc1cncc(Br)c1
InChIKey: VNLVYBGWJONGOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 243.15, ALogP 2.34, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CCN(C)CCc1cncc(Cl)c1
InChIKey: XOZJOBNIXYZTMA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 198.7, ALogP 2.23, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCN(C)CCc1cncc(OC)c1
InChIKey: TUZJJRRFQCSPAI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 194.28, ALogP 1.58, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CCN(C)CCc1cncc(C)c1
InChIKey: CSHINQMWAQSNOJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 178.28, ALogP 1.88, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CCCc1cncc(CCN(C)CC)c1
InChIKey: PJMFPDQNWJFIAI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 206.33, ALogP 2.53, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)CCc1ccc(C)nc1
InChIKey: RIBCHPXNYZDOTB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 178.28, ALogP 1.88, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CCN(C)CCc1ccc(Cl)nc1
InChIKey: JKOQYYPZTNWHAE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 198.7, ALogP 2.23, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCN(C)CCc1ccc(CCc2ccc(OC)cc2)nc1
InChIKey: CGPWIWKXIOERQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.37, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CCN(C)CCc1ccc(Br)nc1
InChIKey: ABEWROGWCWJQBC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 243.15, ALogP 2.34, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCN(C)CCc1ccc(CCc2ccc(Cl)cc2)nc1
InChIKey: IIGLLBOLPLDAEZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.85, ALogP 4.01, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): COc1ccncc1C1CCCN1C
InChIKey: BMUIGBRHRHUIOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 2015 nM (pChEMBL 5.699999809265137)
Descriptors: MW 192.26, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CN1CCCC1c1cnccc1N
InChIKey: WDZYKJBMQJQBNJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 177.25, ALogP 1.43, HBA 3, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): Cc1cncc(C2CCCN2C)c1
InChIKey: WPPLPODBERCBRQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 176.26, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CCCc1cncc(C2CCCN2C)c1
InChIKey: HDNVCFZMZRSBIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 204.32, ALogP 2.8, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/CN3CCC(C(F)(F)F)CC3)cc2C1
InChIKey: NKHUILHBYOOZDF-NCOIWELASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 551.6, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: DIGSRNGZVYWJEK-HALDLXJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.92, ALogP 3.87, HBA 3, HBD 1, PSA 46.17, QED 0.89