lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCC1COc1ccccn1
InChIKey: FVYOREQUPSCRIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CN1CCCC1COc1ccncc1
InChIKey: NXWSSMDCQHIARP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 7914 nM (pChEMBL 5.099999904632568)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[N+]1(C)[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1.[I-]
InChIKey: KXFKNDDGDPGMGK-ZJXXCOCUSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 322.52, ALogP 5.25, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): C[N+]1(C)[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1.[I-]
InChIKey: KXFKNDDGDPGMGK-SJEIDVEUSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 322.52, ALogP 5.25, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): CN(C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIKey: WDQDHROPTFGYNF-VOMDNODZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1CCCC1c1ccc(CCCc2ccccc2)nc1
InChIKey: LFHBFKJSAJMNAX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.41, ALogP 4.02, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CCN(C)CCc1ccc(CCc2ccccc2)nc1
InChIKey: XWOFQJCRPGZMNW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.4, ALogP 3.36, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CN1CCCC1c1ccc(C(=O)O)nc1
InChIKey: ZLAXYPFUZRJJEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 206.24, ALogP 1.55, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): c1ccc2c(CC[C@H]3CCC[C@@H](CCc4cccc5ccccc45)N3)cccc2c1
InChIKey: GIBBNBIFDMULGI-MKPDMIMOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.57, ALogP 7.07, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-GLDDHKADSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-AEKMKHNFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1CCCC1c1ccc(CC(O)c2ccccc2)nc1
InChIKey: XRCWMJGEDJYVOL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 282.39, ALogP 3.12, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): CN1CCCC1c1ccc(/C=C/c2ccccc2)nc1
InChIKey: IAIMFIRBZCRBRR-PKNBQFBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 264.37, ALogP 4.02, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): c1ccc2cc(CC[C@H]3CCC[C@@H](CCc4ccc5ccccc5c4)N3)ccc2c1
InChIKey: WRVWWMVDMLSBEJ-ISILISOKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.57, ALogP 7.07, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): COc1ccc(CCc2ccc(C3CCCN3C)cn2)cc1
InChIKey: YYKBTIZVIYSDEW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 296.41, ALogP 3.64, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CCN(C)CCc1cccnc1
InChIKey: QZTFLMIFZZZMFH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 164.25, ALogP 1.58, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN1[C@@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-JNQSZTNGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1[C@@H](CCc2ccccc2)C=CC[C@H]1/C=C/c1ccccc1
InChIKey: UCDMZWGIPMAITB-XFYDLJOTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): c1ccc(CC[C@H]2CCC[C@@H](CCc3ccccc3)N2)cc1
InChIKey: FTHIJNIJEUKTEC-OYRHEFFESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.45, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-VCYPYNMISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
InChIKey: WTCQCWGLSGOPNV-HNRBIFIRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.6, ALogP 7.41, HBA 1, HBD 0, PSA 3.24, QED 0.32
Compound (SMILES): CN1CCCC1c1ccc(CCc2ccc(Cl)cc2)nc1
InChIKey: CNWFGERWDRNGCN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.83, ALogP 4.29, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN1[C@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-GKQVGWSZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1[C@H](/C=C/c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-IMWRMMLDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1[C@@H](CCc2ccc3ccccc3c2)CCC[C@H]1CCc1ccc2ccccc2c1
InChIKey: XGQNKIJPKQPFJG-RNPORBBMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.6, ALogP 7.41, HBA 1, HBD 0, PSA 3.24, QED 0.32
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-RASLGIBBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1[C@H](CCc2ccccc2)CC=C[C@@H]1CCc1ccccc1
InChIKey: GJJYZRACNSYYMB-YADHBBJMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.47, ALogP 4.88, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C(O)CC(c1cccnc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIKey: NNOYJUNBGWLDGM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 442.52, ALogP 4.48, HBA 6, HBD 2, PSA 89.27, QED 0.42
Compound (SMILES): Fc1cccc2c1CC1CNCC2C1
InChIKey: LUECZUZBDUKVMO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 191.25, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Fc1ccc2c(c1)CC1CNCC2C1
InChIKey: PSHDKMKDEJGTHJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 191.25, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)CC1CNCC2C1
InChIKey: SUAOTTUOTKDAFW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 231.29, ALogP 1.72, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)C1CNCC(C2)C1
InChIKey: DICOOVAUGLVWQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 in rat cortex
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 189.26, ALogP 1.64, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): c1cc2c(c3c1CC1CNCC3C1)OCO2
InChIKey: JCOOLTXCASTQDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 217.27, ALogP 1.66, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): c1ccc(-c2ccc3c(c2)CC2CNCC3C2)cc1
InChIKey: MDGLXPGRXDKFKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 249.36, ALogP 3.6, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC2CNCC3C2)cc1
InChIKey: XDYLQNMRNGKDFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 279.38, ALogP 3.61, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=[N+]([O-])c1cccc2c1C1CNCC(C2)C1
InChIKey: QAOGJKYLKKJSNB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 218.26, ALogP 1.84, HBA 3, HBD 1, PSA 55.17, QED 0.58
Compound (SMILES): Oc1cccc2c1CC1CNCC2C1
InChIKey: WHWGPUNVTOQEIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 189.26, ALogP 1.64, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): COc1ccc2c(c1O)CC1CNCC2C1
InChIKey: ZIFKLIOWIKMCIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 219.28, ALogP 1.65, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): O=C(O)CC(c1ccccc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIKey: BEOOWKDNVJKISL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 441.53, ALogP 5.08, HBA 5, HBD 2, PSA 76.38, QED 0.4
Compound (SMILES): Fc1ccc2c(c1F)CC1CNCC2C1
InChIKey: HYDLTSOVXCUHPA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 209.24, ALogP 2.21, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)CC1CNCC2C1
InChIKey: UEUSVFILMLMQMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 189.26, ALogP 1.64, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): FC(F)Oc1ccc2c(c1)CC1CNCC2C1
InChIKey: NUQOQQYEHCYTBU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 239.26, ALogP 2.54, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CCOc1ccc2c(c1)CC1CNCC2C1
InChIKey: FRPOHHKGFSZXFJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 217.31, ALogP 2.33, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CC(C)c1ccc2c(c1)CC1CNCC2C1
InChIKey: WOACWYIUZSUINZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 215.34, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CC1CNCC2C1
InChIKey: NTFKOQBZSNCLLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 218.26, ALogP 1.84, HBA 3, HBD 1, PSA 55.17, QED 0.58
Compound (SMILES): c1cncc(-c2ccc3c(c2)CC2CNCC3C2)c1
InChIKey: MMBSWSRTSFXQOO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 250.35, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C1CNCC(C2)C1
InChIKey: GZIFREAWIVCPFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 in rat cortex
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 203.28, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): c1ccc2c(c1)CC1CNCC2C1
InChIKey: PKAUAOBCDVMNHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 173.26, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): COc1cccc2c1CC1CNCC2C1
InChIKey: MTWWZHMZOAQABR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 203.28, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: KVWSUPBEKULILJ-OBFLODNTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 669.76, ALogP 0.92, HBA 11, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): c1cncc(OCC2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from Alpha3 Beta4 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CN1CCCC1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration against alpha3-beta4 nicotinic acetylcholine receptor (nAChR) expressed in IMR32 cell 
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CN1CCCC1c1cc2ccccc2o1
InChIKey: UFURGWJSEGJTTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 19430 nM (pChEMBL 4.710000038146973)
Descriptors: MW 201.27, ALogP 3.2, HBA 2, HBD 0, PSA 16.38, QED 0.7
Compound (SMILES): CN1CCCC1c1ccc(CCCc2ccccc2)nc1
InChIKey: LFHBFKJSAJMNAX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.41, ALogP 4.02, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Fc1ccc2c(c1)CC1CNCC2C1
InChIKey: PSHDKMKDEJGTHJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 191.25, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): c1cc2c(c3c1CC1CNCC3C1)OCO2
InChIKey: JCOOLTXCASTQDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 217.27, ALogP 1.66, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Fc1ccc2c(c1F)CC1CNCC2C1
InChIKey: HYDLTSOVXCUHPA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 209.24, ALogP 2.21, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CC1CNCC2C1
InChIKey: NTFKOQBZSNCLLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 218.26, ALogP 1.84, HBA 3, HBD 1, PSA 55.17, QED 0.58
Compound (SMILES): c1ccc2c(c1)CC1CNCC2C1
InChIKey: PKAUAOBCDVMNHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 in rat cortex
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 173.26, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase (unknown origin) assessed as reduction in amyloid beta levels
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase (unknown origin) assessed as reduction in amyloid beta levels
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase (unknown origin) assessed as reduction in amyloid beta levels
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase (unknown origin) assessed as reduction in amyloid beta levels
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: GKWBRFGCZAYVJV-XEZIGOATSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 932.14, ALogP -0.82, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: RYNHNIDEKCRWHJ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 425.53, ALogP 5.36, HBA 5, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): CCOC(=O)CCCOc1ccc(OC)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: YDVFDQCYFMIIKR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 425.49, ALogP 2.82, HBA 9, HBD 2, PSA 135.47, QED 0.39
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=C(C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)c1c(F)cc(F)cc1F)NC1CCCCC1
InChIKey: WGQWSPXLSXKUKP-UIOOFZCWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 560.64, ALogP 5.35, HBA 5, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCc4ccccc43)C(F)(F)F)cc12
InChIKey: SEXWDRQEUDFISX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity for Glucocorticoid receptor in MMTV transactivation assay in human A549 lung epithelial cells at 10 uM
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.45, ALogP 4.63, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): CCCc1cc2c(oc(=O)n2C(C)C)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: CMBADTBQKXKEOM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.58, ALogP 6.41, HBA 5, HBD 1, PSA 81.67, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: GXPNPXHBPYGFKO-KXPNRLJCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 656.7, ALogP 3.36, HBA 6, HBD 5, PSA 159.85, QED 0.16
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1Br
InChIKey: DWQGRIVGUVJVRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 405.25, ALogP 2.22, HBA 6, HBD 3, PSA 124.35, QED 0.65
Compound (SMILES): COc1ccc(C#CCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: ODQMECXEXHILDP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 391.43, ALogP 2.31, HBA 7, HBD 3, PSA 137.24, QED 0.56
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: QXRNAOYBCYVZCD-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing HeLa cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 217.27, ALogP -0.97, HBA 4, HBD 4, PSA 118.44, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: XYHRVSDQGNTVRS-WBPCDWGQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 2701 nM (pChEMBL 5.570000171661377)
Descriptors: MW 700.71, ALogP 3.09, HBA 8, HBD 5, PSA 178.31, QED 0.15
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(-c3ccccc3)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIKey: CTXDQIFHYWGFBV-CONSDPRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki > 5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 606.64, ALogP 5.2, HBA 5, HBD 3, PSA 96.89, QED 0.18
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(-c3ccsc3)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIKey: TUYZMTOTGANLMU-VMPREFPWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 612.67, ALogP 5.27, HBA 6, HBD 3, PSA 96.89, QED 0.18
Compound (SMILES): O=C(C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)c1c(F)cc(F)cc1F)NC1CCCCC1
InChIKey: NDWHOWIMYBKFHZ-NSOVKSMOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 554.61, ALogP 5.29, HBA 4, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(-c2ccsc2)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: KRMVRQTVFPNOPS-HCFKQQSISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 708.88, ALogP 2.54, HBA 9, HBD 6, PSA 201.84, QED 0.11
Compound (SMILES): COc1ccc(OCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: XDSAURPJEDMHGD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 3, PSA 146.47, QED 0.49
Compound (SMILES): CCOC(=O)CCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MXQNQGPRVZDOOS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 439.52, ALogP 3.21, HBA 9, HBD 2, PSA 135.47, QED 0.36
Compound (SMILES): CC(C)COC(=O)[C@@H]1C[C@H]2C[C@@H](Oc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: ZOQOMMJLTPWGSU-DFGXFYAUSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]KA binding to iontropic glutamate receptor 6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.5, ALogP 2.59, HBA 7, HBD 2, PSA 102.02, QED 0.72
Compound (SMILES): CCCc1cc(C(=O)C(C)C)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: HPJVMPDKCNLPBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.5, ALogP 5.64, HBA 3, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): CCCc1cc2c(oc(=O)n2C)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VSBAWOCZJWUIIT-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.53, ALogP 5.36, HBA 5, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC(F)(F)F)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: AQKZTRLPJFOUNN-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 493.52, ALogP 6.39, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: KGIGVDGEORZUCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 419.49, ALogP 3.09, HBA 7, HBD 3, PSA 137.24, QED 0.39
Compound (SMILES): CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 4, PSA 107.47, QED 0.54
Compound (SMILES): CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: KQDBQKHPLFHNIW-NYUBLWNDSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]KA binding to iontropic glutamate receptor 6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 426.57, ALogP 3.4, HBA 7, HBD 3, PSA 104.82, QED 0.56
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNCc1ccccc1
InChIKey: SXQQUIDMNYCBEU-GRYCIOLGSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 35020 nM (pChEMBL 4.460000038146973)
Descriptors: MW 222.29, ALogP -0.53, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Binding constant for MAPKAPK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCC(=O)O)cccc43)cnc2n1
InChIKey: KOMMMDLJBSKWOZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.47, ALogP 3.23, HBA 8, HBD 3, PSA 144.14, QED 0.4
Compound (SMILES): CCCc1cc(C(=O)CC)cc(Cl)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VMIYOZFIEXHSPN-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.92, ALogP 6.21, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OHGNSVACHBZKSS-KWQFWETISA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: Displacement of [14C]Gly-Sar from rat PEPT2 in SKPT0193 C1.2 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 0.63, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MAWHZPJVFGJFTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.46, ALogP 2.7, HBA 7, HBD 3, PSA 137.24, QED 0.42
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: CUXFGPHBQAHDES-PQQNNWGCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: IHNVGECPERYALR-PQQNNWGCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: ORGNWZMVZFBZJX-DIPNUNPCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 918.11, ALogP -1.31, HBA 10, HBD 8, PSA 317.84, QED 0.02
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: KVWSUPBEKULILJ-OBFLODNTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 669.76, ALogP 0.92, HBA 11, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Concentration required to inhibit cyclooxygenase-1 in rat blood
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit cyclooxygenase-2 in human blood
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1ccc(OCCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: MMMXXNOXIQPQHJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 425.49, ALogP 3.12, HBA 8, HBD 3, PSA 146.47, QED 0.42
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1
InChIKey: WNFYHXIHRPVKKQ-XSVYLIDLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 578.71, ALogP 7.64, HBA 6, HBD 1, PSA 77.1, QED 0.13
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: HRTLXQVBSLLONR-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.58, ALogP 6.59, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): CNCc1ccccc1Sc1ccc(CO)cc1N
InChIKey: MVOUTMRHQVFORJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 483.55 nM (pChEMBL 6.320000171661377)
Descriptors: MW 274.39, ALogP 2.63, HBA 4, HBD 3, PSA 58.28, QED 0.73
Compound (SMILES): CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1
InChIKey: LODDUXNJHHRABT-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 383.44, ALogP 4.24, HBA 5, HBD 1, PSA 81.67, QED 0.63
Compound (SMILES): COc1ccc(OCc2ccccc2)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: DSEIBQNRLLYRRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 401.47, ALogP 3.68, HBA 7, HBD 2, PSA 109.17, QED 0.51
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: GJRWWAJUJBKGQU-QGBCWPEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: HXZUURPOFOTOOL-QGBCWPEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: QTKFKVVSWRNJTC-MPQUPPDSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: YFRQSEJYHOCRNR-MPQUPPDSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: LZRRYVADQMKIHK-MPQUPPDSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: ZOTOEZBDEXRVQQ-PSXMRANNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 904.09, ALogP -1.35, HBA 10, HBD 8, PSA 317.84, QED 0.02
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCCC(=O)O)cccc43)cnc2n1
InChIKey: BAGQIJPKNANUQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 477.53, ALogP 4.01, HBA 8, HBD 3, PSA 144.14, QED 0.29
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: BMPWRPJAGOEYLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.47, ALogP 5.39, HBA 3, HBD 1, PSA 63.6, QED 0.57