lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: MSSQOQPKGAMUSY-LEAFIULHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 539.03, ALogP 5.41, HBA 6, HBD 1, PSA 90.23, QED 0.43
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(C(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: OJQADIGNEXQKKR-AOYPEHQESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 525, ALogP 5.02, HBA 6, HBD 1, PSA 90.23, QED 0.49
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: NQEXNUZFXBFSAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.09, ALogP 6.21, HBA 6, HBD 1, PSA 75.55, QED 0.37
Compound (SMILES): CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: UOTAFSKJYBNPQN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 486.04, ALogP 5.43, HBA 6, HBD 1, PSA 75.55, QED 0.43
Compound (SMILES): CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: VYSFGXIJBMVHLD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.6, ALogP 5.02, HBA 6, HBD 1, PSA 90.11, QED 0.51
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: IPVDZHXIOYMFOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.68, ALogP 5.84, HBA 6, HBD 1, PSA 90.11, QED 0.4
Compound (SMILES): CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: RJZRVEYPSAOCRA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 474.63, ALogP 5.06, HBA 6, HBD 1, PSA 90.11, QED 0.47
Compound (SMILES): CCc1c(CCN2CC(O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: GSINUWBRRMXBHH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.62, ALogP 4.72, HBA 6, HBD 1, PSA 73.04, QED 0.54
Compound (SMILES): CCc1c(CCN2CCCCC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: NFRPQAOXAFIHRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.68, ALogP 6.53, HBA 5, HBD 0, PSA 52.81, QED 0.38
Compound (SMILES): C[C@]12CC[C@H](NC(N)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MTTJAODBMLLQPF-NKURYSMOSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.49, ALogP 3.64, HBA 2, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CNC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: ZJXPXWXINLWHCV-GPYRIXEGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 346.51, ALogP 3.9, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IAFCPJBLADLACE-LCDGHNAASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.54, ALogP 4.29, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CCCCNC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: MCNCGWWNGCOCTA-LWYMFVSZSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.6, ALogP 5.07, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: QUSJHWWZBZTSAD-GPYRIXEGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.5, ALogP 4.32, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): C[C@]12CC[C@H](NS(C)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OWLJBFPMVOUGPP-WSVRAQSBSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 367.56, ALogP 3.52, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: JFSHVUWHWHQLCX-HGDYXINXSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 381.58, ALogP 3.91, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): C[C@]12CC[C@H](NS(=O)(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UEFXXFBMXCGZJA-QAAGPNLSSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 429.63, ALogP 4.95, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): C[C@]12CC[C@H](NS(N)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QLIJDTTVUNSTPX-LUJOEAJASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.54, ALogP 2.76, HBA 3, HBD 2, PSA 89.26, QED 0.79
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-FZCSVUEKSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FBUKQNAFJCJMPR-FHOBHBODSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.54, ALogP 4.27, HBA 2, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KTXPIROOASTZFM-BPNMPVEJSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 395.61, ALogP 4.15, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIKey: UOCXCVRXVINRCQ-POBGKJHXSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.64, ALogP 4.54, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NS(=O)(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PKWFDBFRFFODRV-OTXLFJBLSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 457.68, ALogP 5.58, HBA 3, HBD 1, PSA 63.24, QED 0.64
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NS(N)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CNKDNBLUPNATQZ-FZCSVUEKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.6, ALogP 3.4, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NS(=O)(=O)N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BOZUIUFLFXDIRT-POBGKJHXSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 424.65, ALogP 4, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): CCNC(=O)NC1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1
InChIKey: BUZBLZXAHHJJTE-JKHUQBATSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 404.6, ALogP 3.89, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): COC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1
InChIKey: KQTXYQZHMGJNCG-WVSXPFAOSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 391.55, ALogP 3.93, HBA 4, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): C[C@]12CC[C@H](NS(C)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: NYKVWUZHTBBSKW-QNEXQYMPSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.61, ALogP 3.12, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): O=C(O)C(F)(F)F.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: LFBROBFDCPLXOA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 648.76, ALogP 5.79, HBA 8, HBD 2, PSA 102.2, QED 0.16
Compound (SMILES): O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCCCCO
InChIKey: NBDGCYGVKPROEU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine (N14Y) incubated with 5 pM recombinant Tdp1 in the absence or presence of inhibitor for 15 min at room temperature in a buffer containing 50 mM Tris HCl, pH 7.5, 80 mM KCl, 2 mM EDTA, 1 mM DTT, 40 ug/ml BSA and 0.01% Tween-20. Reactions were terminated by the addition of 1 volume of gel loading buffer [99.5% (v/v) formamide, 5 mM EDTA, 0.01% (w/v) xylene cyanol, and 0.01% (w/v) bromophenol blue]. Samples were subjected to a 16% denaturing PAGE and dried gels were exposed to a PhosphorImager screen (GE Healthcare). Gel images were scanned using a Typhoon 8600 (GE Healthcare) and densitometric analyses were performed using the ImageQuant software (GE Healthcare).Binding experiments were performed as recently described. Briefly, Tdp1 was amine coupled to a CM5 sensor chip (GE Healthcare, Piscataway N.J.).
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.41, ALogP 3.77, HBA 4, HBD 1, PSA 59.3, QED 0.54
Compound (SMILES): O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCCCCCO
InChIKey: URBMESQGRXDLSS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine (N14Y) incubated with 5 pM recombinant Tdp1 in the absence or presence of inhibitor for 15 min at room temperature in a buffer containing 50 mM Tris HCl, pH 7.5, 80 mM KCl, 2 mM EDTA, 1 mM DTT, 40 ug/ml BSA and 0.01% Tween-20. Reactions were terminated by the addition of 1 volume of gel loading buffer [99.5% (v/v) formamide, 5 mM EDTA, 0.01% (w/v) xylene cyanol, and 0.01% (w/v) bromophenol blue]. Samples were subjected to a 16% denaturing PAGE and dried gels were exposed to a PhosphorImager screen (GE Healthcare). Gel images were scanned using a Typhoon 8600 (GE Healthcare) and densitometric analyses were performed using the ImageQuant software (GE Healthcare).Binding experiments were performed as recently described. Briefly, Tdp1 was amine coupled to a CM5 sensor chip (GE Healthcare, Piscataway N.J.).
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 361.44, ALogP 4.16, HBA 4, HBD 1, PSA 59.3, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc(N)nn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: UCIZAIFZGCLTCQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 < 19 nM (pChEMBL 7.7210001945495605)
Descriptors: MW 411.47, ALogP 4.26, HBA 6, HBD 2, PSA 103.02, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncnc3nc[nH]c23)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: UGRDXUPKHPRFPG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 436.48, ALogP 4.55, HBA 6, HBD 2, PSA 105.68, QED 0.4
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)Nc4ccccc4)nn3c2)c1
InChIKey: ZHQQAUZUCZADLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.54, ALogP 3.51, HBA 7, HBD 3, PSA 130.38, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCc4ccccc4)nn3c2)c1
InChIKey: VZNIRAZUNUQBIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.57, ALogP 3.19, HBA 7, HBD 3, PSA 130.38, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4ccccc4)nn3c2)c1
InChIKey: WCZUQCRTCZORNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 493.59, ALogP 3.23, HBA 7, HBD 3, PSA 130.38, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: GABNZMRCOCJMDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 512.6, ALogP 2.84, HBA 9, HBD 3, PSA 156.41, QED 0.34
Compound (SMILES): CN(C)C(=O)CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: RXGDQEJCSZROIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 474.55, ALogP 1.08, HBA 8, HBD 3, PSA 150.69, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4cccn4)nn3c2)c1
InChIKey: KFYHKGHTVWFWKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.56, ALogP 1.89, HBA 9, HBD 3, PSA 148.2, QED 0.36
Compound (SMILES): Cc1nc(CCNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)cs1
InChIKey: GUXYVZVGGMEFRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.64, ALogP 3, HBA 9, HBD 3, PSA 143.27, QED 0.34
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4cnccn4)nn3c2)c1
InChIKey: XXTRABUBNQCLAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 495.57, ALogP 2.02, HBA 9, HBD 3, PSA 156.16, QED 0.35
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4nnc(C5CC5)o4)nn3c2)c1
InChIKey: FPXFSAATUVYBTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.6, ALogP 2.49, HBA 10, HBD 3, PSA 169.3, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4nnc(C5CC5)n4)nn3c2)c1
InChIKey: CTMJHHLZQLYKLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 525.6, ALogP 1.55, HBA 11, HBD 3, PSA 173.98, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCCn4nnc(C5CC5)n4)nn3c2)c1
InChIKey: KWIPWMYEDATTRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 539.63, ALogP 1.94, HBA 11, HBD 3, PSA 173.98, QED 0.27
Compound (SMILES): CNC(=O)CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: JNHDBBKZWUWKLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.52, ALogP 0.74, HBA 8, HBD 4, PSA 159.48, QED 0.42
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1
InChIKey: PVOKBUZWKYUCKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 500.59, ALogP 1.61, HBA 8, HBD 3, PSA 150.69, QED 0.47
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1
InChIKey: YYHMQTWHCVOTAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.58, ALogP 0.85, HBA 9, HBD 3, PSA 159.92, QED 0.43
Compound (SMILES): CN1CCN(C(=O)CNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)CC1
InChIKey: HYIDZNMZGFEUTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 529.63, ALogP 0.76, HBA 9, HBD 3, PSA 153.93, QED 0.42
Compound (SMILES): CCCC(=O)Nc1nc2c(OC)ccc(C)c2s1
InChIKey: MGLGMPYSSRJNNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.35, ALogP 3.35, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3ccco3)nc12
InChIKey: FWZCIOXZASSUTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 288.33, ALogP 3.46, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)C3CCCCC3)nc12
InChIKey: ONUIASSIERJVNF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 4.13, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COCC(=O)Nc1nc2c(OC)ccc(C)c2s1
InChIKey: OCAYVIOFPCISBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.32, ALogP 2.2, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)C3CC3C)nc12
InChIKey: QIOTVBNIHOBZOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.36, ALogP 3.21, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)C3CCC3)nc12
InChIKey: ZWGPQKCTIWOISZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.36, ALogP 3.35, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)C3CCCC3)nc12
InChIKey: MCAWQCVBAUTJBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.39, ALogP 3.74, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)C3CCCCO3)nc12
InChIKey: ZTQFUUZTSSAMMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.39, ALogP 3.12, HBA 5, HBD 1, PSA 60.45, QED 0.95
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)C3CCCOC3)nc12
InChIKey: SMUATKFBEKMVIQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.39, ALogP 2.98, HBA 5, HBD 1, PSA 60.45, QED 0.95
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3cccnc3)nc12
InChIKey: WPFJQMFATHXIHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 299.36, ALogP 3.26, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3ccncc3)nc12
InChIKey: MADRUEVBYJEFFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 299.36, ALogP 3.26, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3cnccn3)nc12
InChIKey: ZIFWTZSLHLXCAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.34, ALogP 2.66, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)NC3CC3)nc12
InChIKey: FVXDAUGNDAHAJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.35, ALogP 2.9, HBA 4, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)N3CCCC3)nc12
InChIKey: GLEDNZYIDQROTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 3.24, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)NC3CCCC3)nc12
InChIKey: VMKACTCQIHEMKP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.4, ALogP 3.68, HBA 4, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccncc3)nc12
InChIKey: RYPOAJUPGYRIIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.33, ALogP 2.95, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Positive allosteric modulation of rat muscarinic M5 receptor assessed as acetylcholine response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(c1CO)C[C@H]1c3cc4c(cc3CCN1C2)OCO4
InChIKey: WQKIFVVNHWIOKA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 599.89 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.42, ALogP 2.58, HBA 6, HBD 1, PSA 60.39, QED 0.9
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(OC)cc3[C@@H]1C2
InChIKey: JVNZVNCHIUVRJV-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as receptor protein were loaded into the reaction tube and incubated in 30° C. water bath for 60 minutes. The reaction was terminated in a refrigerator. The reaction mixture was put in a Millipore filter (millipore) cell sample collector, filtered through suction filtration using GF/C glass fiber filter paper, and dried. The resulting sample was placed into 0.5 mL tube. 500 μL liquid scintillation fluid was added and intensity of radioactivity was determined by counting. For dopamine D1 receptor: isotope receptor ligands [3H] SCH23390 (85.0 Ci/mmol) (D1-selective, purchased from Amersham Corporation), D1 receptor protein expressed in HEK-293 cells; For D2 dopamine receptor: isotope receptor ligands [3H] Spiperone (77.0 Ci/mmol) (D2-selective, purchased from Amersham Corporation); D2 receptor protein expressed in HEK-293 cells; For 5-HT1A receptor: isotope receptor ligands [3H] 8-OH-DPAT; 5-HT1A receptor protein expressed in HEK-293 cells; For 5-HT2A receptor: isotope receptor ligands [3H]-Ketanserin; 5-HT2A receptor protein expressed in HEK-293 cells.
Measurement: Ki = 64.12 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3c(CO)c(OC)cc(OC)c3CN1CC2
InChIKey: FDMHBTAXJFCYLV-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 730.02 nM (pChEMBL 6.139999866485596)
Descriptors: MW 385.46, ALogP 2.87, HBA 6, HBD 1, PSA 60.39, QED 0.85
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: IYEFMXWWGFOWHC-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Radioligand Binding Assay: The affinity of compounds to D1 and D2 dopamine receptors were determined by competition binding assays. Membrane homogenates of HEK293T cells were stably transfected with D1, or D2 receptors. Duplicated tubes were incubated at 30° C. for 50 mins (for D1, and D2) with increasing concentrations of respective compound and with [3H]SCH23390 (for D1 dopamine receptors), or [3H]Spiperone (for dopamine D2 receptor) in a final volume of 200 μL binding buffer containing 50 mM Tris, 4 mM MgCl2, pH 7.4. Nonspecific binding was determined by parallel incubations with either 10 μM SCH23390 for D1, or Spiperone for D2 receptors respectively. The reaction was started by addition of membranes (15 ng/tube) and stopped by rapid filtration through Whatman GF/B glassfiber filter and subsequently washed with cold buffer (50 mM Tris, 5 mM EDTA, pH 7.4) using a Brandel 24-well cell harvester. Scintillation cocktail was added and the radioactivity was determined in a MicroBeta liquid scintillation counter.
Measurement: Ki = 64.12 nM (pChEMBL 7.190000057220459)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)cc(OC)c3[C@@H]1C2
InChIKey: HFKSXXFKEYZDQL-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 14.29 nM (pChEMBL 7.840000152587891)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(OC)c(OC)c3[C@@H]1C2
InChIKey: OWQWXZCNCVEPNZ-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 45.45 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.46, ALogP 3.39, HBA 6, HBD 0, PSA 49.39, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: BEZZGCHAIFWOPE-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity Assay: Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-incubated at 37° C. for 10 min, and then 10 μM Forskoline and 10 μM Dopanie were added at the same time to react for 10 min. 100 μL, of pre-cooled 1 M of HClO4 was added and the reaction was terminated at 4° C. for 1 hour. 20 μL of 2 M K2CO3 was added to neutralize the reaction. The resulting mixture was centrifugated at 3000 rpm for 15 min, and the precipitate KClO4 was discarded. A certain amount of the supernatant was taken for cAMP detection. Spiperone and Quinpirole were used as positive control.
Measurement: EC50 = 16190 nM (pChEMBL 4.789999961853027)
Descriptors: MW 323.44, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: BEZZGCHAIFWOPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity Assay: Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-incubated at 37° C. for 10 min, and then 10 μM Forskoline and 10 μM Dopanie were added at the same time to react for 10 min. 100 μL, of pre-cooled 1 M of HClO4 was added and the reaction was terminated at 4° C. for 1 hour. 20 μL of 2 M K2CO3 was added to neutralize the reaction. The resulting mixture was centrifugated at 3000 rpm for 15 min, and the precipitate KClO4 was discarded. A certain amount of the supernatant was taken for cAMP detection. Spiperone and Quinpirole were used as positive control.
Measurement: EC50 = 15610 nM (pChEMBL 4.809999942779541)
Descriptors: MW 323.44, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: XZPOSTRUOZYGKG-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: IC50 = 873.14 nM (pChEMBL 6.059999942779541)
Descriptors: MW 311.38, ALogP 3.06, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(O)c(OC)c3[C@@H]1C2
InChIKey: COLMLJLOZPVXNR-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 98.13 nM (pChEMBL 7.010000228881836)
Descriptors: MW 371.43, ALogP 3.08, HBA 6, HBD 1, PSA 60.39, QED 0.89
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
InChIKey: FRWMMTRZIGEDEP-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 4.86 nM (pChEMBL 8.3100004196167)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3c(CO)c(OC)cc(OC)c3CN1CC2
InChIKey: MGVDVMXKPXRHQC-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: IC50 = 514.46 nM (pChEMBL 6.289999961853027)
Descriptors: MW 371.43, ALogP 2.57, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: OGNNKKYFJYJQEU-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: IC50 = 456.13 nM (pChEMBL 6.340000152587891)
Descriptors: MW 309.41, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COc1ccc(-c2ncnc3c2nc(C)c(=O)n3C(C2CC2)C2CC2)c(C)c1
InChIKey: QEFLCLJGYWJNOQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.46, ALogP 3.84, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): CCC(COC)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ncnc21
InChIKey: RVOWIUNAJDIOCU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.85, ALogP 3.56, HBA 7, HBD 0, PSA 79.13, QED 0.62
Compound (SMILES): COCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ncnc21
InChIKey: QOFUEIJYWQQFJE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 418.86, ALogP 3.56, HBA 7, HBD 0, PSA 79.13, QED 0.61
Compound (SMILES): CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)nccc21
InChIKey: OLMXSXAZHPWBDC-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 388.3, ALogP 5.43, HBA 4, HBD 0, PSA 47.78, QED 0.6
Compound (SMILES): CC[C@H](COC)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)nccc21
InChIKey: ICYSJJKETKNVBM-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.29, ALogP 4.67, HBA 5, HBD 0, PSA 57.01, QED 0.63
Compound (SMILES): COc1ccc(-c2ccnc3c2nc(C)c(=O)n3C(C2CC2)C2CC2)c(C)c1
InChIKey: HMIZAWPUXCDKHY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.47, ALogP 4.45, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): CCC(COC)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ccnc21
InChIKey: ZEDBPLSFZAIKJI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 405.86, ALogP 4.17, HBA 6, HBD 0, PSA 66.24, QED 0.62
Compound (SMILES): COCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ccnc21
InChIKey: XSFXPKGADGAPKT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 417.87, ALogP 4.17, HBA 6, HBD 0, PSA 66.24, QED 0.6
Compound (SMILES): Cc1nnc2n(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c3ccccc3n12
InChIKey: IHTWZHOQGBESPE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 492.63, ALogP 4.15, HBA 7, HBD 0, PSA 58.67, QED 0.34
Compound (SMILES): O=C(NCCCN1CCC(C(c2ccccc2)c2ccccc2)CC1)N1CCc2cc(F)ccc2C1=O
InChIKey: CKELZMRWTINUSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.63, ALogP 5.47, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1
InChIKey: DBWKEBCQXCVXLS-VSGBNLITSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.58, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(F)c2)C1)N1CCN(c2ccncc2)CC1
InChIKey: AEFRRLXAXLOWAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.47, ALogP 1.19, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2F)C1)N1CCN(c2ccncc2)CC1
InChIKey: IZNWMKAMINDAQQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.91, ALogP 1.84, HBA 5, HBD 0, PSA 73.82, QED 0.73
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2)C1)N1CCN(c2ccncc2)CC1
InChIKey: PABSFRKSYBREHM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 420.92, ALogP 1.7, HBA 5, HBD 0, PSA 73.82, QED 0.75
Compound (SMILES): Cc1ccnc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)c1
InChIKey: NIHGMBOIYFWDGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 0.75, HBA 6, HBD 0, PSA 86.71, QED 0.75
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc(Cl)cn2)C1)N1CCN(c2ccncc2)CC1
InChIKey: SFXJJBKOXLHYOV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.91, ALogP 1.1, HBA 6, HBD 0, PSA 86.71, QED 0.73
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3ncccc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: GLJRUHNTCQSZIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.53, ALogP 1.6, HBA 6, HBD 0, PSA 86.71, QED 0.62