lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3[nH]ncc3c2)cn1
InChIKey: DNEMIAXANLHOHH-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 306.37, ALogP 1.91, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3[nH]ccc3c2)cn1
InChIKey: HNQJXORKLNZIFI-HOTGVXAUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIKey: XXPIPRYYDWMLIM-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.38, ALogP 3.54, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2cccc3[nH]ccc23)cn1
InChIKey: HKBXSDZHLWXIDN-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)cn1
InChIKey: FSBKKFGQSCIUHX-HOTGVXAUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 265.36, ALogP 2.64, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): OC(CCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: XFNFSPCSZMPISP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 329.87, ALogP 4.82, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): Clc1cccc(-c2ccccc2/C=C/CC2CCNCC2)c1
InChIKey: SGNIBEHDIDGYPB-XVNBXDOJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.86, ALogP 5.41, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1cccc(-c2ccccc2OCCC2CCNCC2)c1
InChIKey: SIGGULXZWOEEQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.84, ALogP 4.78, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Clc1cccc(-c2ccccc2COCC2CCNCC2)c1
InChIKey: FQGYUBIIWBPAPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.84, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cccc(-c2ccccc2CNCC2CCNCC2)c1
InChIKey: IEMTYINPRAQQOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.86, ALogP 4.1, HBA 2, HBD 2, PSA 24.06, QED 0.87
Compound (SMILES): CC(=O)N(Cc1ccccc1-c1cccc(Cl)c1)CC1CCNCC1
InChIKey: YEWCYYKVALDDRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.9, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(C)(CC(=O)NC1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VRUYSUVZZKKTLS-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.43, ALogP 1.27, HBA 4, HBD 2, PSA 85.23, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1OC
InChIKey: VQNOMKDKYPNXAG-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.46, ALogP 1.86, HBA 6, HBD 2, PSA 103.69, QED 0.68
Compound (SMILES): CC(C)(CC(=O)Nc1ccccn1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: UBDLOLAVKCYEGN-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.39, ALogP 1.24, HBA 5, HBD 2, PSA 98.12, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1
InChIKey: SNWIPCLNWCCNCJ-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.42, ALogP 1.25, HBA 6, HBD 2, PSA 107.35, QED 0.74
Compound (SMILES): O=C1CC(c2cccc(F)c2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: QUYRRBBIPJEXPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.32, ALogP 7.57, HBA 3, HBD 0, PSA 39.19, QED 0.31
Compound (SMILES): O=C1CC2(CCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: OMWKLZJZJXOYOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.33, ALogP 7, HBA 3, HBD 0, PSA 39.19, QED 0.44
Compound (SMILES): O=C1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: YGMBRTXNNDMADZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 438.35, ALogP 7.39, HBA 3, HBD 0, PSA 39.19, QED 0.42
Compound (SMILES): O=C1CC2(CCSCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: JDBYNYRWGYDPPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 456.39, ALogP 6.95, HBA 4, HBD 0, PSA 39.19, QED 0.42
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(O)cc5)cnc34)c2)CC1
InChIKey: JNIIGOXKPNCTTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.49, ALogP 3.1, HBA 7, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(O)cc5)cnc34)cc2)CC1
InChIKey: WSGHPGAVEJYWCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 400.49, ALogP 3.1, HBA 7, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)cc5)cnc34)c2)CC1
InChIKey: MNJJBVNCZHNWCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 608.55, ALogP 5.5, HBA 8, HBD 2, PSA 108.86, QED 0.26
Compound (SMILES): O=C(NCc1ccncc1)c1ccccc1-c1cccnc1
InChIKey: MKJKIPBNPFREQQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 3.07, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(NCc1ccncc1)c1ccccc1-c1ccncc1
InChIKey: SBVGWMHFLVEBFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 3.07, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(NCc1ccncc1)c1ccccc1-c1ccco1
InChIKey: WWGHNPOQMSUFNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.27, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=C(NCc1ccncc1)c1ccccc1-c1cccc2ccccc12
InChIKey: KBMZKSGPLSCAMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 4.83, HBA 2, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): O=C(NCc1ccncc1)c1ccccc1-c1ccc2ccccc2c1
InChIKey: CTFHVLQBPBPOLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 4.83, HBA 2, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1ccc(Cl)s1
InChIKey: KLKHLRYDPZLOLI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.87, ALogP 3.8, HBA 3, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: UUIBULQVFCMBIS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 332.41, ALogP 2.97, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: OEZQQFDHMPRYIY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.48, ALogP 4.26, HBA 4, HBD 0, PSA 49.33, QED 0.52
Compound (SMILES): C[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: YNEHHYSBEUXFNE-IBGZPJMESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 408.51, ALogP 4.65, HBA 4, HBD 0, PSA 49.33, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: YNEHHYSBEUXFNE-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.51, ALogP 4.65, HBA 4, HBD 0, PSA 49.33, QED 0.5
Compound (SMILES): C[C@H](O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: VARRTAZUISVFHX-MOEXGYKKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 382.46, ALogP 4.88, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2)cc1)c1ccccc1CO
InChIKey: FVPLZFJOCQVBPV-AATRIKPKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2C9
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.43, ALogP 4.32, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1.O=S(=O)(O)O
InChIKey: ZFPQHQDQHSWWPU-WHXBIKBMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat synaptic vesicle membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1[C@@H](CCc2cccnc2)CCC[C@H]1CCc1cccnc1
InChIKey: JGROWXLAZQOEAI-BGYRXZFFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat synaptic vesicle membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 309.46, ALogP 3.89, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): CC1(C)C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ROOMENDPDNTBJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.42, ALogP 3.55, HBA 4, HBD 1, PSA 83.13, QED 0.83
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CC2
InChIKey: PIDRLYPJVSIRPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.41, ALogP 3.3, HBA 4, HBD 1, PSA 83.13, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CCCC2
InChIKey: FEVSHGTXBDMNIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.46, ALogP 4.08, HBA 4, HBD 1, PSA 83.13, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)NCCCN3CCOCC3)c3ccccc32)c2ccccc12
InChIKey: IWYSYZVYXJRDME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 509.63, ALogP 2.98, HBA 6, HBD 1, PSA 88.18, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)NCCCn3ccnc3)c3ccccc32)c2ccccc12
InChIKey: GHIRHVLEGJYFDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.59, ALogP 3.54, HBA 6, HBD 1, PSA 93.53, QED 0.38
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3cccc4c(Cl)cccc34)c3ccccc32)CC1
InChIKey: VCTMDBUJYNNLFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.05, ALogP 4.34, HBA 4, HBD 0, PSA 60.93, QED 0.54
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3cccc4ccccc34)c3ccccc32)CC1
InChIKey: XRWWWVOXIQROPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 463.6, ALogP 3.68, HBA 4, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CCc4ccccc4)CCC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: HBPWCTQXZZRMEW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 556.98, ALogP 7.72, HBA 4, HBD 0, PSA 25.47, QED 0.21
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN4CCCC4c4ccccc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: CEZDODXJQXTEFV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 486.97, ALogP 7.06, HBA 4, HBD 0, PSA 25.47, QED 0.31
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN4CCCC4Cc4ccccc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: SOBWJJMARWEHLE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 501, ALogP 6.93, HBA 4, HBD 0, PSA 25.47, QED 0.3
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN4CCC(c5ccccc5)C4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: IYRGIUKTJQZQGM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 486.97, ALogP 6.71, HBA 4, HBD 0, PSA 25.47, QED 0.32
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3occc3c2)cn1
InChIKey: UYSJVSDAZQUFEH-IRXDYDNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 305.38, ALogP 3.39, HBA 4, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3sccc3c2)cn1
InChIKey: PBHJNCFSKUFXJI-IRXDYDNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 321.45, ALogP 3.86, HBA 4, HBD 0, PSA 19.37, QED 0.71
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ncc3c2)cn1
InChIKey: ITIAUUGMGIVTSE-HOTGVXAUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ccc3c2)cn1
InChIKey: GFMDHQIKVJNHNJ-IRXDYDNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 304.4, ALogP 3.12, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIKey: NVAIDUCTTKMBKT-HOTGVXAUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.39, ALogP 4.14, HBA 3, HBD 1, PSA 35.16, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCNc2ccn(O)c(=O)n2)cc1
InChIKey: QSURZHVKXQNDMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 367.39, ALogP -0.04, HBA 8, HBD 4, PSA 156.41, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNc2ccn(O)c(=O)n2)cc1
InChIKey: RFVGTVBDVNJIPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.44, ALogP -0.32, HBA 8, HBD 4, PSA 156.41, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1-c1cccc(Cl)c1)C1CCNCC1
InChIKey: KOWTVWBNPHVWND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.84, ALogP 3.62, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CN(Cc1ccccc1-c1cccc(Cl)c1)C(=O)C1CCNCC1
InChIKey: KMOSCYPQQAYAGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 3.97, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(Cc1ccccc1-c1cccc(Cl)c1)NC1CCNCC1
InChIKey: HQIXQFFDDIVACN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.84, ALogP 3.42, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CN(C(=O)Cc1ccccc1-c1cccc(Cl)c1)C1CCNCC1
InChIKey: UPEZSWRDIKOCFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 342.87, ALogP 3.76, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=S(=O)(NCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: LMUMWOWJRBMYMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.9, ALogP 3.28, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CN(CC1CCNCC1)S(=O)(=O)c1ccccc1-c1cccc(Cl)c1
InChIKey: ALYOWQBRPGWMST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.93, ALogP 3.63, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C1CC2(CCS(=O)(=O)CC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XURGCSXOVSOUHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.39, ALogP 5.64, HBA 5, HBD 0, PSA 73.33, QED 0.47
Compound (SMILES): CN1CCC2(CC1)CC(=O)c1cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc1O2
InChIKey: VGKXNIJYPLGLEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.37, ALogP 6.15, HBA 4, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): CC(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: WNEJQZXNUUXBPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 481.42, ALogP 7.39, HBA 3, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): O=C(CO)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: BCESLUSANYXCOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 497.42, ALogP 6.36, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)CCC6CCCC6)cc5)cnc34)c2)CC1
InChIKey: BHIWBHXJQRREGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.69, ALogP 5.31, HBA 7, HBD 2, PSA 91.79, QED 0.34
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc5)cnc34)c2)CC1
InChIKey: PHVRYQBXECZHNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 571.61, ALogP 5.67, HBA 7, HBD 2, PSA 91.79, QED 0.28
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)cc1
InChIKey: FLOXVEVSESQZRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)c2)CC1
InChIKey: RNRCLARSVNONBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.61, ALogP 5.01, HBA 8, HBD 2, PSA 101.02, QED 0.34
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1F
InChIKey: VGEONSNXIGLTNX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1Cl
InChIKey: UHWGQKZOAQFOIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1c(Cl)cccc1-c1ccccc1C(=O)NCC1CCNCC1
InChIKey: ZBOXDPBJAOCCQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1ccc(F)c(Cl)c1
InChIKey: YJVKFPFWTIEGGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1ccc(Cl)c(Cl)c1
InChIKey: MKEDPXZPXYVNQK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)NCC2CCNCC2)cc1Cl
InChIKey: CWSRXZGMHUIVTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)nn(C(C)C3CC3)c2=O)c(C)c1
InChIKey: IWSRFZHWFFEMTG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 312.42, ALogP 3.59, HBA 5, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): Cc1nc(Nc2c(C)cc(Cl)cc2Cl)c(=O)n(C(C)C2CC2)n1
InChIKey: WRBVRSQZIWSSGT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 353.25, ALogP 4.28, HBA 5, HBD 1, PSA 59.81, QED 0.89
Compound (SMILES): COc1cc(C)c(Nc2nc(C)nn(C(C)C3CC3)c2=O)c(C)c1
InChIKey: DODLHVUSXHMDKU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 328.42, ALogP 3.29, HBA 6, HBD 1, PSA 69.04, QED 0.91
Compound (SMILES): COCC(C1CC1)n1nc(C)nc(Nc2c(C)cc(OC)cc2C)c1=O
InChIKey: NRPDDEJXLJAYLM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 358.44, ALogP 2.91, HBA 7, HBD 1, PSA 78.27, QED 0.82
Compound (SMILES): COc1cc(Cl)c(Nc2nc(C)nn(C(C)C3CC3)c2=O)c(Cl)c1
InChIKey: FHRBLGNXGIAMBR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.25, ALogP 3.98, HBA 6, HBD 1, PSA 69.04, QED 0.86
Compound (SMILES): CCS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: NBTDDGIXDNBYKH-JKXTWKSPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Pharmacological Assay: Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.02, ALogP 4.04, HBA 5, HBD 1, PSA 89.54, QED 0.62
Compound (SMILES): O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: VNUKGGMNIGEIQE-LCMPSIMXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Pharmacological Assay: Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 559.96, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.54
Compound (SMILES): C[C@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ccccc12
InChIKey: YBTKSWFANAPRIN-IBGZPJMESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.51, ALogP 4.65, HBA 4, HBD 0, PSA 49.33, QED 0.5
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ccccc12
InChIKey: YBTKSWFANAPRIN-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 408.51, ALogP 4.65, HBA 4, HBD 0, PSA 49.33, QED 0.5
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(Cl)c(Cl)c3)c3ccccc23)CC1
InChIKey: MXFIWOYHQSHCOX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 463.37, ALogP 5.57, HBA 4, HBD 0, PSA 49.33, QED 0.4
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIKey: SVXZBNFZXBKVGT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 428.92, ALogP 4.91, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): CN1[C@@H](CCc2ccncc2)CCC[C@H]1CCc1ccncc1
InChIKey: VFBKHLHYLOMLIM-BGYRXZFFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat synaptic vesicle membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 309.46, ALogP 3.89, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): CN1[C@@H](CCc2ccc3ccccc3n2)CCC[C@H]1CCc1ccc2ccccc2n1.Cl
InChIKey: TYWDYOUUPCKMTQ-AYEGBANISA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat synaptic vesicle membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 409.58, ALogP 6.2, HBA 3, HBD 0, PSA 29.02, QED 0.38
Compound (SMILES): CN1[C@@H](CCc2ccnc3ccccc23)CCC[C@H]1CCc1ccnc2ccccc12.Cl
InChIKey: QJMKUDMVAVGNCJ-HQPOOZHGSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat synaptic vesicle membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 409.58, ALogP 6.2, HBA 3, HBD 0, PSA 29.02, QED 0.38
Compound (SMILES): CN1[C@@H](CCc2c[nH]c3ccccc23)CCC[C@H]1CCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: MLCTWQZFDCMOHY-GXMLHWGRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat synaptic vesicle membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 26010 nM (pChEMBL 4.579999923706055)
Descriptors: MW 385.56, ALogP 6.07, HBA 1, HBD 2, PSA 34.82, QED 0.42
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(Cl)s2)C12CC2
InChIKey: IDEVZAXGGOQXOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 383.88, ALogP 3, HBA 5, HBD 1, PSA 83.13, QED 0.88
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3ccc4ccccc4c3)c3ccccc32)CC1
InChIKey: PRFSOMOJBAKDBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.6, ALogP 3.68, HBA 4, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)C3=CC4CCOC4C=C3)c3ccccc32)CC1
InChIKey: PTMJIKPPEHPYSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 457.6, ALogP 2.33, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)c3ccccc32)CC1
InChIKey: SWMSBVBSLRZXPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.58, ALogP 2.3, HBA 6, HBD 0, PSA 79.39, QED 0.68
Compound (SMILES): Cc1cnc2c(S(=O)(=O)N3CC(C(=O)N(C)C4CCN(C)CC4)c4ccccc43)cccc2c1
InChIKey: VVFPEFIJIGGTGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 478.62, ALogP 3.39, HBA 5, HBD 0, PSA 73.82, QED 0.57
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN4CCCCC4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: PZVJWVZLYDXGAQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.9, ALogP 5.71, HBA 4, HBD 0, PSA 25.47, QED 0.54
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN4CCCCC4C)c(C(F)(F)F)nc23)c(C)c1
InChIKey: RFESIMSYYNXDDZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.93, ALogP 6.1, HBA 4, HBD 0, PSA 25.47, QED 0.49
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN4CCCC(C)C4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: ZFZKTDQPHJCYKI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 438.93, ALogP 5.95, HBA 4, HBD 0, PSA 25.47, QED 0.5
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN4CCC(C)CC4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: UKYBIZRBNHPETF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 438.93, ALogP 5.95, HBA 4, HBD 0, PSA 25.47, QED 0.5
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccc3[nH]ccc23)cn1
InChIKey: CIUHWQDJGXODPO-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 304.4, ALogP 3.12, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3cc[nH]c3c2)cn1
InChIKey: JHVKOOCZASOHSP-IRXDYDNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 304.4, ALogP 3.12, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): c1ccc(CNc2ccnc(N3CCCC3)n2)cc1
InChIKey: PGBNXXDXGXQQRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 254.34, ALogP 2.69, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): c1ccc(CNc2ccnc(N3CCOCC3)n2)cc1
InChIKey: PKTXFNWLILBNOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.34, ALogP 1.93, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): c1ccc(CNc2ccnc(N3CCSCC3)n2)cc1
InChIKey: SPJWTUJGKPIRMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 286.4, ALogP 2.64, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CN1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: RIUXJXNHHCERLO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.38, ALogP 1.84, HBA 5, HBD 1, PSA 44.29, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCCCNc2ccn(O)c(=O)n2)cc1
InChIKey: ZLEFMSDDPRCZDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.44, ALogP 0.74, HBA 8, HBD 4, PSA 156.41, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCCCNc2ccn(O)c(=O)n2)cc1
InChIKey: CPYZPVGLLDAHCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.5, ALogP 0.46, HBA 8, HBD 4, PSA 156.41, QED 0.3
Compound (SMILES): COC(=O)CCCCCNc1ccn(O)c(=O)n1
InChIKey: BGVJFYPWEWEHMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 255.27, ALogP 0.63, HBA 7, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): CS(=O)(=O)N(Cc1c(F)cccc1-c1cccc(Cl)c1)CC1CCNCC1
InChIKey: SSLQXNFBHFVQQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.94, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=S(=O)(CCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: XLNXEIMQNXKDGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.91, ALogP 4.17, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Fc1cccc(-c2cc(Cl)ccc2Cl)c1-c1nc(C2CCNCC2)no1
InChIKey: SFXHRHJZVXBMCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.26, ALogP 5.32, HBA 4, HBD 1, PSA 50.95, QED 0.66
Compound (SMILES): O=C(NCC1CCNCC1)c1c(F)cccc1-c1cc(Cl)ccc1Cl
InChIKey: NAKZMBCUNDKEPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.28, ALogP 4.53, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Fc1cccc(-c2cccc(Cl)c2)c1-c1noc(C2CCNCC2)n1
InChIKey: VEAPZTZLGFDHAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.82, ALogP 4.66, HBA 4, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1
InChIKey: LDWBOMUFSWMQIR-VQNDASPWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL10 induced calcium flux by flow cytometry
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 589.12, ALogP 5.84, HBA 5, HBD 2, PSA 107.94, QED 0.18
Compound (SMILES): CC(C)(O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: UTPSWDIIQDVVTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 525.48, ALogP 7.14, HBA 4, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): C[C@H](O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: CBNQOXMUNJAOJO-KEJDIYNNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 511.45, ALogP 6.75, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)c2)CC1
InChIKey: FRBJLBMEOUWTOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 553.07, ALogP 5.69, HBA 7, HBD 3, PSA 103.82, QED 0.26
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)NCC6CCCCC6)cc5)cnc34)c2)CC1
InChIKey: WYYDKVUNYRLXHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.7, ALogP 5.1, HBA 7, HBD 3, PSA 103.82, QED 0.32