lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2cccc3[nH]ccc23)cn1
InChIKey: CIXAFKHKIKPJAF-STQMWFEESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
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]1CN2c1cnc(-c2ccc3cc[nH]c3c2)cn1
InChIKey: IIYJKDRXCXLZDR-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
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(-c2ccccc2)cn1
InChIKey: OODPDBZXZQDRMJ-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3occc3c2)cn1
InChIKey: PRASMQLZOLEZGH-HOTGVXAUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3sccc3c2)cn1
InChIKey: GONGSLGOCPNPSS-HOTGVXAUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 322.44, ALogP 3.25, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WPBFUFSZAPUNPD-LTYLLROCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 569.66, ALogP 1.62, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FXSPYKUYSUZEFV-LCYFZASWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 569.66, ALogP 1.62, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)/C(=C/c1ccccc1)NC(=O)/C(=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XFYFZIUMRTWCIL-INUMRJPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 567.65, ALogP 2.05, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): CC(C)(CC(=O)N1CCN(S(C)(=O)=O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: NSHBZQRESYODEB-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP -0.69, HBA 6, HBD 1, PSA 113.82, QED 0.61
Compound (SMILES): CN1CCN(C(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIKey: ZNGYFCWWKOONKG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.44, ALogP -0.02, HBA 5, HBD 1, PSA 79.68, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIKey: GULFOOMFOLZGEA-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.48, ALogP 0.51, HBA 6, HBD 1, PSA 105.98, QED 0.68
Compound (SMILES): CC(C)(CC(=O)N1CCCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VTDRHIJOQBZZOM-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.45, ALogP 1.61, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1C2CCC1CC2)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XVFSIVKBGYSYKS-PPWQZUPISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.44, ALogP 1.36, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: VGGJZHQRPQJWBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 398.29, ALogP 6.47, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): CCC1(CC)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: MXXXNKVWQALSKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 426.34, ALogP 7.25, HBA 3, HBD 0, PSA 39.19, QED 0.44
Compound (SMILES): CC1CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: QSEBFWPMFWCVGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.26, ALogP 6.08, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): CC(C)C1CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: YAKMQYYIRBCXQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 412.32, ALogP 6.71, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CC(C)(C)C1CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: QVZCMVDSTYUQDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 426.34, ALogP 7.1, HBA 3, HBD 0, PSA 39.19, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)n1ccc2ccccc21
InChIKey: ZJXVKDOITQFQHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.21, ALogP 3.64, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: BCTGWINDWUUVQL-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.35, ALogP 3.08, HBA 4, HBD 0, PSA 56.14, QED 0.7
Compound (SMILES): O=C(c1cccs1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NZMPJXCOZWTZBJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.51, ALogP 4.32, HBA 5, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: GNAMIGXXUZCPQC-UHFFFAOYSA-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 384.44, ALogP 3.85, HBA 5, HBD 0, PSA 62.47, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(CCc2ccc(F)cc2F)cc1
InChIKey: NFZVIQPFHKWWOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.41, ALogP 4.58, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIKey: CJGYRCCRCWSGRT-VMPITWQZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.42, ALogP 4.07, HBA 3, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3F)cc2)c1
InChIKey: CJYNZADQWSGLAG-QPJJXVBHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.42, ALogP 4.07, HBA 3, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3F)cc2)cc1
InChIKey: UZLABACTMPVNHT-DAFODLJHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 399.42, ALogP 4.07, HBA 3, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): CC(O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: VARRTAZUISVFHX-VOTSOKGWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.46, ALogP 4.88, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)C(F)(F)c2[nH]ncc2[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-GOEBONIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-HOCLYGCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 311.86, ALogP 5.41, HBA 1, HBD 1, PSA 12.03, QED 0.8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 608.55, ALogP 5.5, HBA 8, HBD 2, PSA 108.86, QED 0.26
Compound (SMILES): C[C@H](O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: VARRTAZUISVFHX-MOEXGYKKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.46, ALogP 4.88, HBA 3, HBD 1, PSA 54.37, QED 0.64
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: Inhibition of VMAT2-mediated [3H]dopamine uptake in rat synaptic vesicle membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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: Inhibition of VMAT2-mediated [3H]dopamine uptake in rat synaptic vesicle membranes
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2656 nM (pChEMBL 5.579999923706055)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 995 nM (pChEMBL 6)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 439.46, ALogP 4.08, HBA 4, HBD 1, PSA 83.13, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3occc3c2)cn1
InChIKey: UYSJVSDAZQUFEH-IRXDYDNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 1000 nM (pChEMBL 6)
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.84, ALogP 3.62, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1-c1cccc(Cl)c1)NC1CCNCC1
InChIKey: HQIXQFFDDIVACN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 328.84, ALogP 3.42, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): O=C1CC2(CCS(=O)(=O)CC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XURGCSXOVSOUHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1706 nM (pChEMBL 5.769999980926514)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 519.61, ALogP 5.01, HBA 8, HBD 2, PSA 101.02, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)NCC2CCNCC2)cc1Cl
InChIKey: CWSRXZGMHUIVTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic M2 receptor expressed in CHO cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
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: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
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): CN1[C@@H](CCc2ccncc2)CCC[C@H]1CCc1ccncc1
InChIKey: VFBKHLHYLOMLIM-BGYRXZFFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]dopamine uptake in rat synaptic vesicle membranes
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
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: Inhibition of VMAT2-mediated [3H]dopamine uptake in rat synaptic vesicle membranes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
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: Inhibition of VMAT2-mediated [3H]dopamine uptake in rat synaptic vesicle membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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: Inhibition of VMAT2-mediated [3H]dopamine uptake in rat synaptic vesicle membranes
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
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 = 1854 nM (pChEMBL 5.730000019073486)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.88, ALogP 3, HBA 5, HBD 1, PSA 83.13, QED 0.88
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 255.27, ALogP 0.63, HBA 7, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): O=S(=O)(CCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: XLNXEIMQNXKDGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.28, ALogP 4.53, HBA 2, HBD 2, PSA 41.13, QED 0.82
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 [35S]GTPgammaS binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 538.7, ALogP 5.1, HBA 7, HBD 3, PSA 103.82, QED 0.32
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)N(C)C6CCCCC6)cc5)cnc34)c2)CC1
InChIKey: NXCRYXWTLYEUAS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 538.7, ALogP 5.19, HBA 7, HBD 2, PSA 95.03, QED 0.36
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cc(Cl)ccc1F
InChIKey: FYHNYIIANJTURE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic M2 receptor expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: VFLOCXPTWZLDFY-LCMPSIMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 593.51, ALogP 4.9, HBA 5, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O
InChIKey: MNLIWUHXDSRCED-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.39, ALogP 3.6, HBA 4, HBD 1, PSA 69.54, QED 0.59
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIKey: UULFOUCELPTWQU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 364.39, ALogP 3.51, HBA 6, HBD 1, PSA 112.68, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2)CCOCC1
InChIKey: XFIZGIIZTOASLY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.54, ALogP 1.84, HBA 7, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): CC1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: VAPRIZYIVOPQLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 282.39, ALogP 3.33, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCCC3)n2)cc1
InChIKey: MIALFBONYMMUFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 268.36, ALogP 2.73, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCOCC3)n2)cc1
InChIKey: QCZVHPUPIBZBLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 284.36, ALogP 1.97, HBA 5, HBD 1, PSA 50.28, QED 0.91
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCSCC3)n2)cc1
InChIKey: LNJWYRWYXZPMBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.43, ALogP 2.68, HBA 5, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CN1CCN(c2nccc(NCCc3ccccc3)n2)CC1
InChIKey: WUFOFZBXUSTQCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CC1CCN(c2nccc(NCCc3ccccc3)n2)CC1
InChIKey: JAXXPQUWOTTXGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 296.42, ALogP 3.37, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): C[C@H]1CNCC[C@@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: ARRNZUHFFUCBML-DZGCQCFKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.86, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): C[C@H]1CNCC[C@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: ARRNZUHFFUCBML-ZFWWWQNUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.86, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(NCC1=CCNCC1)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: MNXZAZYAHAQZFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 344.82, ALogP 3.8, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C[C@@H](O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: CBNQOXMUNJAOJO-BPNWFJGMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 511.45, ALogP 6.75, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CC1(C)CC(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: XNNYTAVOTLXAAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.75, ALogP 6.97, HBA 3, HBD 1, PSA 42.35, QED 0.47
Compound (SMILES): CC1(C)CC(C)(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: DNIMVDXXSHCQLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 448.78, ALogP 7.14, HBA 3, HBD 1, PSA 42.35, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)CCC6CCCC6)cc5)cnc34)cc2)CC1
InChIKey: NPSXOCPQKKCBFX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.69, ALogP 5.31, HBA 7, HBD 2, PSA 91.79, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc5)cnc34)cc2)CC1
InChIKey: FIENVLBRUWEWDS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1000 nM (pChEMBL 6)
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(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)cc2)CC1
InChIKey: QPSCCNWGOLMGKW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 519.61, ALogP 5.01, HBA 8, HBD 2, PSA 101.02, QED 0.34
Compound (SMILES): CC1CNCCC1CNC(=O)c1ccccc1-c1cccc(Cl)c1
InChIKey: COFVSAVKXZLUQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic M2 receptor expressed in CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.87, ALogP 3.98, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN(C)C(=O)N1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
InChIKey: BRAWVUJRLDASDM-XGUBFFRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 17380 nM (pChEMBL 4.760000228881836)
Descriptors: MW 333.44, ALogP 0.48, HBA 4, HBD 1, PSA 79.68, QED 0.81
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4F)CC3)cc2)CCOCC1
InChIKey: NHBOIMAIUCLQKQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 463.53, ALogP 1.98, HBA 7, HBD 2, PSA 99.18, QED 0.52