lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCC(=O)N1CCc2c([nH]c3ccc(OC(F)(F)F)cc23)C1c1cccc(O)c1
InChIKey: FHAFMTSUGDDCSE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.4, ALogP 3.6, HBA 4, HBD 3, PSA 91.58, QED 0.6
Compound (SMILES): CCC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1cccc(O)c1
InChIKey: GMIYRMGIWWCELH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.42, ALogP 4.07, HBA 2, HBD 2, PSA 56.33, QED 0.74
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: TZUJORCXGLGWDV-DZBJMWFRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)C(O)c1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: RYAGDDFIYOTPHP-WZJCMBASSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 644.72, ALogP 4.24, HBA 10, HBD 3, PSA 140.98, QED 0.28
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)C(OC)c1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: XZBNTFBFJUPPKS-AJKWTAFTSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 658.74, ALogP 4.89, HBA 10, HBD 2, PSA 129.98, QED 0.28
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)C(OC(C)=O)c1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: IPCJGABZAXBYMQ-QBNMQOQTSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 686.75, ALogP 4.81, HBA 11, HBD 2, PSA 147.05, QED 0.28
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)C(C)c1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: QKSRTJSCISHWOH-YTUQFEGYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 642.75, ALogP 5.31, HBA 9, HBD 2, PSA 120.75, QED 0.29
Compound (SMILES): C=C(C(=O)OCC1=C[C@H]2[C@H]3O[C@@]4(Cc5ccccc5)O[C@@]2([C@H](C)C[C@]3(C(=C)C)O4)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1)c1ccc(O)c(OC)c1
InChIKey: IELGEIJMORZITR-NDGUYZLLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 640.73, ALogP 5.22, HBA 9, HBD 2, PSA 120.75, QED 0.23
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DLOJUQFSBUHCLZ-IHCAOMGNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 630.69, ALogP 5.17, HBA 10, HBD 2, PSA 129.98, QED 0.24
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: WCPKEBYJPDOASM-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 756.59, ALogP 5.78, HBA 10, HBD 2, PSA 129.98, QED 0.16
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: FUDQNOGEMXSUSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.32, ALogP 1.56, HBA 6, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2[C@@H]1COc1cccnc1
InChIKey: XXFPUZNLBBEBHL-CBQOVEMMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 387.49, ALogP 2.98, HBA 6, HBD 0, PSA 54.38, QED 0.67
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2[C@H]1COc1cccnc1
InChIKey: XXFPUZNLBBEBHL-KAGYGMCKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 387.49, ALogP 2.98, HBA 6, HBD 0, PSA 54.38, QED 0.67
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: GRTNSMJZOUBADB-YTOTVDJJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 292.38, ALogP 3.84, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1nn(C/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: FSOFHLFLALDBIC-VMMSNCAXSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 4.2, HBA 2, HBD 0, PSA 17.82, QED 0.82
Compound (SMILES): N#CCc1c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BPRPWFMPSMOCSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 545.47, ALogP 6.12, HBA 5, HBD 1, PSA 82.15, QED 0.32
Compound (SMILES): N#CCc1c(C(=O)N2CCCC2c2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JNYPFLGHBZFJQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 519.41, ALogP 7.03, HBA 4, HBD 0, PSA 61.92, QED 0.28
Compound (SMILES): N#CCc1c(C(=O)N2CC[C@@H](OCc3ccc(F)cc3)C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XXSLJISEFOLKBX-HSZRJFAPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.43, ALogP 6.48, HBA 5, HBD 0, PSA 71.15, QED 0.26
Compound (SMILES): CS(=O)(=O)C1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1
InChIKey: LROPOJCXLPZCHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.44, ALogP 4.56, HBA 6, HBD 0, PSA 96.06, QED 0.49
Compound (SMILES): CN1C(=O)C(c2cccc(NC(=O)c3ccco3)c2)(C2CCCCC2)N=C1N
InChIKey: JSEJOHYXWOWWPR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.45, ALogP 3.09, HBA 5, HBD 2, PSA 100.93, QED 0.85
Compound (SMILES): Cc1ccoc1C(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
InChIKey: CZSNUKITORTJBZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.48, ALogP 3.4, HBA 5, HBD 2, PSA 100.93, QED 0.83
Compound (SMILES): CN1C(=O)C(c2cccc(NC(=O)c3cccn3C)c2)(C2CCCCC2)N=C1N
InChIKey: BLPHJRSVVFXPQF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.49, ALogP 2.84, HBA 5, HBD 2, PSA 92.72, QED 0.84
Compound (SMILES): CCCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
InChIKey: AQMDTMDYMXRAFN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.47, ALogP 2.99, HBA 4, HBD 2, PSA 87.79, QED 0.85
Compound (SMILES): COCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
InChIKey: VAZKQVYVSGKYLY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.44, ALogP 1.83, HBA 5, HBD 2, PSA 97.02, QED 0.84
Compound (SMILES): CCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: JSBIMLQXMQAXBB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 514.53, ALogP 6, HBA 5, HBD 1, PSA 99.35, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: BYZAOZSASXJAQT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 514.53, ALogP 5.99, HBA 5, HBD 1, PSA 99.35, QED 0.34
Compound (SMILES): Cc1cccc2c(-c3cccc(Oc4cccc(S(C)(=O)=O)c4)c3)c(C(N)=O)cnc12
InChIKey: XBDCCVVGSIGGTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.5, ALogP 4.5, HBA 5, HBD 1, PSA 99.35, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(F)cccc34)c2)c1
InChIKey: POECRYKCKXHVLF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.46, ALogP 4.34, HBA 5, HBD 1, PSA 99.35, QED 0.5
Compound (SMILES): Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O
InChIKey: DLWWAEZPTACWPK-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 543.71, ALogP 5.05, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): COCc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O
InChIKey: ULGBSRGDBHJMRG-IOWSJCHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 573.73, ALogP 4.88, HBA 7, HBD 3, PSA 101.94, QED 0.35
Compound (SMILES): CC(C)c1cccc(C2(NC[C@@H](O)[C@@H]3Cc4cccc(c4)OCCCCOc4cc(cc(N5CCCC5=O)c4)C(=O)N3)CC2)c1
InChIKey: UPWNAHZYMBYMAH-SZAHLOSFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 611.78, ALogP 5.47, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
InChIKey: YTELHZGITUPWIN-OIDHKYIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 662.9, ALogP 5.55, HBA 7, HBD 4, PSA 120, QED 0.22
Compound (SMILES): COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(C)(C)c1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2
InChIKey: JQKDSQXCKPYWPA-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 573.78, ALogP 5.77, HBA 6, HBD 4, PSA 91.85, QED 0.27
Compound (SMILES): COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)(C)C)c3)CCC1)Cc1cccc(c1)OCCCCN2
InChIKey: WTYHKZJTJZAMMO-SZAHLOSFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 599.82, ALogP 6.09, HBA 6, HBD 4, PSA 91.85, QED 0.26
Compound (SMILES): COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)(C)C)c3)CCCC1)Cc1cccc(c1)OCCCCN2
InChIKey: PTOMBISXQDZHEZ-OIDHKYIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 613.84, ALogP 6.48, HBA 6, HBD 4, PSA 91.85, QED 0.24
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ncc(Br)s1
InChIKey: XOUHCSDCASEPBI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.26, ALogP 2.72, HBA 5, HBD 2, PSA 88.16, QED 0.86
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: VRHXEPNJEQXSSS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.68, ALogP 3.07, HBA 5, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(OC(F)F)c1
InChIKey: CSQRTNQHFALVNU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.24, ALogP 3.02, HBA 6, HBD 2, PSA 97.39, QED 0.76
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: VJVHUPIOHBGTKO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.23, ALogP 3.31, HBA 6, HBD 2, PSA 97.39, QED 0.75
Compound (SMILES): CC(C)c1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: AWYTUEYYWYQHLN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.31, ALogP 3.54, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): Nc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: ADIMXNMWUQPSQV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.25, ALogP 2, HBA 6, HBD 3, PSA 114.18, QED 0.71
Compound (SMILES): OCc1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: GSYUMLARWMDMOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 2894 nM (pChEMBL 5.539999961853027)
Descriptors: MW 311.35, ALogP 1.35, HBA 6, HBD 2, PSA 87.16, QED 0.76
Compound (SMILES): NC(=O)c1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: QEHPHKANKFCIMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.34, ALogP 0.96, HBA 6, HBD 2, PSA 110.02, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: ZGRFVCAKILQHFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 359.41, ALogP 1.26, HBA 7, HBD 1, PSA 101.07, QED 0.75
Compound (SMILES): c1cc2ccc(-c3nc(N4CCOCC4)c4nc[nH]c4n3)cc2[nH]1
InChIKey: LYJKHCYTQHFQLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 320.36, ALogP 2.34, HBA 5, HBD 2, PSA 82.72, QED 0.59
Compound (SMILES): c1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCCO4)nc2[nH]1
InChIKey: NQIWEABOQZQMOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 3477 nM (pChEMBL 5.460000038146973)
Descriptors: MW 339.36, ALogP 1.63, HBA 7, HBD 1, PSA 85.39, QED 0.76
Compound (SMILES): CC(C)CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIKey: IOBJMHIZVYPHEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 435.54, ALogP 4.44, HBA 3, HBD 2, PSA 57.36, QED 0.58
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CCCCC1)CO3
InChIKey: YSSIIPYBUIAJAO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 475.61, ALogP 5.37, HBA 3, HBD 2, PSA 57.36, QED 0.48
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3
InChIKey: DSNDRFNBUJSXEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.54, ALogP 4.63, HBA 3, HBD 2, PSA 74.43, QED 0.42
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCNC3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIKey: RQESDRFAXQLNBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.46, ALogP 2.81, HBA 4, HBD 3, PSA 89.94, QED 0.59
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCc3ccncc3)cc1CC2
InChIKey: ZEOONXVEWLIRMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.56, ALogP 5.72, HBA 7, HBD 2, PSA 104.29, QED 0.29
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCCN3CCOCC3)cc1CC2
InChIKey: MIPZKZGHHCXTSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 525.61, ALogP 4.45, HBA 8, HBD 2, PSA 103.87, QED 0.35
Compound (SMILES): CN1CCN(CCOc2ccc3c(c2)CCn2nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c2N3)CC1
InChIKey: XNWLBELCPUAJCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.65, ALogP 4.37, HBA 8, HBD 2, PSA 97.88, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(O)cc3)c(C(N)=O)c1N2
InChIKey: CTXNENCIDQVSFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 407.47, ALogP 2.59, HBA 7, HBD 3, PSA 105.64, QED 0.58
Compound (SMILES): CC(C)CC1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: ORABEIWEEDUFJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 277.37, ALogP 4.74, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CC(C)C1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: IANCEOVFWGACTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.34, ALogP 4.35, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CC(C)(C)C1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: JNAUYNUINIYNHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 277.37, ALogP 4.74, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): COC(=O)CC1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: RKLQUVRDCJEAGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 293.33, ALogP 3.26, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): c1ccc2c(c1)NCc1c[nH]c3nccc-2c13
InChIKey: KVJSVGONQQMVML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 221.26, ALogP 3.16, HBA 2, HBD 2, PSA 40.71, QED 0.61
Compound (SMILES): c1ccc2c(c1)NC(C1CCCCC1)c1c[nH]c3nccc-2c13
InChIKey: LKKUWWMFXRXQBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 303.41, ALogP 5.28, HBA 2, HBD 2, PSA 40.71, QED 0.64
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CN)C3c1cccc(O)c1
InChIKey: XYMZWJWOSMTTIN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 335.41, ALogP 2.61, HBA 3, HBD 3, PSA 82.35, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCCN)C3c1cccc(O)c1
InChIKey: ZHXBYINMTVWXRO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 363.46, ALogP 3.39, HBA 3, HBD 3, PSA 82.35, QED 0.66
Compound (SMILES): NCCS(=O)(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: HXGBCGAQILBVFM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 405.91, ALogP 2.76, HBA 4, HBD 3, PSA 99.42, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN1CCCCC1)C3c1cccc(O)c1
InChIKey: KAWLEOFRFLUVTP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.55, ALogP 4.53, HBA 3, HBD 2, PSA 59.57, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)C1CCCN(C)C1)C3c1cccc(O)c1
InChIKey: ILPBYDQWNIUYOS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.53, ALogP 4, HBA 3, HBD 2, PSA 59.57, QED 0.68
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCNCC4)c3n2)c1
InChIKey: ZNNJFEULXHWOFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.45, ALogP 1.96, HBA 8, HBD 2, PSA 88.33, QED 0.72
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)c1
InChIKey: WUPWZRMJIIYLMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 471.57, ALogP 3.27, HBA 9, HBD 1, PSA 92.43, QED 0.47
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(N6CCOCC6)nc5)CC4)c3n2)c1
InChIKey: AVZGSICCQIZYHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 556.67, ALogP 3.1, HBA 11, HBD 1, PSA 104.9, QED 0.38
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cncc(Cl)c5)CC4)c3n2)c1
InChIKey: FCTIIYYWTWBECW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.01, ALogP 3.92, HBA 9, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): Cc1nn(S(=O)(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: ZMMBHROVKDGNDE-HVMBIVEYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.44, ALogP 3.34, HBA 4, HBD 0, PSA 51.96, QED 0.87
Compound (SMILES): Cc1nn(C(=O)CCc2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: WTJVTHPFXIYQHY-RDTXWAMCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 294.4, ALogP 3.76, HBA 3, HBD 0, PSA 34.89, QED 0.86
Compound (SMILES): CCCCCCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: GKIQQXJIBCSBLZ-MLGOLLRUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 4.1, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: FZOFYAKHPAXACJ-NQBQSDHDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.48, ALogP 5.51, HBA 3, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): Cc1nn(C(=O)/C=C/C2CCCCC2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: UOYDCILPIGSOCH-YTOTVDJJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 4.26, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): CC(=O)C1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1
InChIKey: RWBKMOYFKRJDNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.38, ALogP 5.35, HBA 5, HBD 0, PSA 78.99, QED 0.49
Compound (SMILES): COC(=O)c1ccccc1C1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1
InChIKey: XLSLDHILMMPKDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 573.48, ALogP 6.72, HBA 6, HBD 0, PSA 88.22, QED 0.24
Compound (SMILES): N#CCc1c(C(=O)N2CCC(c3ccccc3C(=O)O)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PWZFXQQIDJNWEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 559.45, ALogP 6.63, HBA 5, HBD 1, PSA 99.22, QED 0.29
Compound (SMILES): N#CCc1c(C(=O)NCc2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QAKDNMTUXGFHFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 479.34, ALogP 5.98, HBA 4, HBD 1, PSA 70.71, QED 0.37
Compound (SMILES): COCCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
InChIKey: JKKLMAOQHPBFAO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 372.47, ALogP 2.22, HBA 5, HBD 2, PSA 97.02, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C3(C4CCCCC4)N=C(N)N(C)C3=O)c2)c1
InChIKey: DMXXMELVGMWDME-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 420.51, ALogP 3.51, HBA 5, HBD 2, PSA 97.02, QED 0.77
Compound (SMILES): CN1C(=O)C(c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)(C2CCCCC2)N=C1N
InChIKey: SNQQSEHSNGCNKM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.5, ALogP 3.23, HBA 6, HBD 2, PSA 106.25, QED 0.77
Compound (SMILES): CCCCCCN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N
InChIKey: ASRKRRQDKDMWOY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 341.5, ALogP 4.2, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CCCCCC(=O)O
InChIKey: RRIUOHGQLUNAMR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 371.48, ALogP 3.26, HBA 4, HBD 2, PSA 95.99, QED 0.69
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4ccccc34)c2)c1
InChIKey: BRIMRPVALXEWHB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.47, ALogP 4.2, HBA 5, HBD 1, PSA 99.35, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(Cl)cccc34)c2)c1
InChIKey: AIOWJRXDKURKOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.92, ALogP 4.85, HBA 5, HBD 1, PSA 99.35, QED 0.47
Compound (SMILES): CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
InChIKey: NUXUEZJTLCTLKE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.38, ALogP 4.65, HBA 5, HBD 2, PSA 88.16, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccc(F)nc1
InChIKey: MGILTQRFNXGDIM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 471.33, ALogP 3.93, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): COc1nc(-c2ccc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)cs1
InChIKey: VBEKOCDGOZPIRV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 489.4, ALogP 3.86, HBA 8, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1ccc(Cl)s1
InChIKey: LGWYGKDXWKKKBD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 402.7, ALogP 3.13, HBA 6, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
InChIKey: KCDHTUJNBLJXDX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.6, ALogP 3.89, HBA 6, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): COc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: CSJISBZQKAOPMI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.31, ALogP 2.79, HBA 7, HBD 2, PSA 97.39, QED 0.81
Compound (SMILES): c1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2[nH]1
InChIKey: HWVQDXXMHUAOHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.33, ALogP 1.59, HBA 7, HBD 1, PSA 85.39, QED 0.77
Compound (SMILES): c1nc2c(N3CCOCC3)nc(-c3ccsc3)nc2[nH]1
InChIKey: SQTGJTBXJLFTBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 2381 nM (pChEMBL 5.619999885559082)
Descriptors: MW 287.35, ALogP 1.92, HBA 6, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): c1nc2c(N3CCOCC3)nc(-c3ccoc3)nc2[nH]1
InChIKey: YMMOIRWTLTTWOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 3787 nM (pChEMBL 5.420000076293945)
Descriptors: MW 271.28, ALogP 1.45, HBA 6, HBD 1, PSA 80.07, QED 0.76
Compound (SMILES): Oc1cccc(-c2nc(N3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: HBKAYDPFQWXZQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 3769 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.35, ALogP 2.72, HBA 5, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: ZQVBDWNBAZLZQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 2915 nM (pChEMBL 5.539999961853027)
Descriptors: MW 306.33, ALogP 1.73, HBA 6, HBD 1, PSA 90.72, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN(CC3CC3)C3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIKey: MPWYHMZQNZPQHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.57, ALogP 4.32, HBA 4, HBD 2, PSA 81.15, QED 0.5
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(NCCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: SDTOSYQWYBTBGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.46, ALogP 3.47, HBA 3, HBD 3, PSA 66.15, QED 0.56
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(N)cc3)c(C(N)=O)c1N2
InChIKey: MQYXOQQSTUUSIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 406.49, ALogP 2.47, HBA 7, HBD 3, PSA 111.43, QED 0.54
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Nc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: HJOPCSCHXHRCGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 482.59, ALogP 4.63, HBA 7, HBD 3, PSA 97.44, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NCc4c(Cl)cccc4Cl)cc3)c(C(N)=O)c1N2
InChIKey: CQUYYMCZSYDWSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.51, ALogP 5.81, HBA 7, HBD 3, PSA 97.44, QED 0.24
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: GEMHYHOQPVZACM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.62, ALogP 4.64, HBA 8, HBD 3, PSA 123.74, QED 0.28
Compound (SMILES): c1ccc(COCC2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: WPMDUWWKHBVKST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 341.41, ALogP 4.91, HBA 3, HBD 2, PSA 49.94, QED 0.55
Compound (SMILES): c1ccc(CC2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: LXEVBBVJFDSXQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 311.39, ALogP 4.94, HBA 2, HBD 2, PSA 40.71, QED 0.55
Compound (SMILES): OCCCCC1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: NCZCBEUUKBAVMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 293.37, ALogP 3.86, HBA 3, HBD 3, PSA 60.94, QED 0.64
Compound (SMILES): OCCCC1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: XUSRZMMYHKJGBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 279.34, ALogP 3.47, HBA 3, HBD 3, PSA 60.94, QED 0.69
Compound (SMILES): c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: ZQVHTTDMWSMUTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 297.36, ALogP 4.74, HBA 2, HBD 2, PSA 40.71, QED 0.53
Compound (SMILES): Fc1ccccc1C1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: QADMAQZOUQCOPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 315.35, ALogP 4.88, HBA 2, HBD 2, PSA 40.71, QED 0.53
Compound (SMILES): O=C1OC(=O)C(c2ccc3c(c2)OCO3)=C1c1ccccc1
InChIKey: IMHGOAWBSJVILI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 18520 nM (pChEMBL 4.730000019073486)
Descriptors: MW 294.26, ALogP 2.41, HBA 5, HBD 0, PSA 61.83, QED 0.63
Compound (SMILES): CSc1ccc(C2=C(c3ccccc3)C(=O)OC2=O)cc1
InChIKey: WPMHHCMNWIUJAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 18450 nM (pChEMBL 4.730000019073486)
Descriptors: MW 296.35, ALogP 3.4, HBA 4, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3)CC2)nc2ccccc21
InChIKey: SPANKRVWSHQPRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.41, ALogP 2.9, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3F)CC2)nc2ccccc21
InChIKey: XDTJVJUQXMJOQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.4, ALogP 3.03, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: YKMSTUDOGGAEJH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3C(F)(F)F)CC2)nc2ccccc21
InChIKey: AZMYNGIYMRISBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 374.41, ALogP 3.91, HBA 4, HBD 0, PSA 24.3, QED 0.69
Compound (SMILES): Cn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIKey: BQOUGDGGUWVLTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.84, ALogP 3.96, HBA 5, HBD 0, PSA 37.19, QED 0.66
Compound (SMILES): NC[C@]1(CC(=O)O)C[C@H]2CCC[C@H]2C1
InChIKey: GSBZRDSCOPXLJJ-DOFRTFSJSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 197.28, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): NC[C@@]1(CC(=O)O)C[C@H]2CCC[C@H]2C1
InChIKey: GSBZRDSCOPXLJJ-JZYVYDRUSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.28, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): NC[C@]1(CC(=O)O)C[C@H]2CCCC[C@H]2C1
InChIKey: ONKWZNBXHSMMDK-PEGIJTEDSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 211.3, ALogP 2.01, HBA 2, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): NC[C@@]1(CC(=O)O)C[C@H]2CCCC[C@H]2C1
InChIKey: ONKWZNBXHSMMDK-IAZYJMLFSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.3, ALogP 2.01, HBA 2, HBD 2, PSA 63.32, QED 0.75