lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: MNPDPMNKAYGXBM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 623.77, ALogP 5.07, HBA 10, HBD 1, PSA 115.74, QED 0.26
Compound (SMILES): OCCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: SAJSOIPXKGYZML-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 653.79, ALogP 4.43, HBA 11, HBD 2, PSA 135.97, QED 0.23
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: KCKHZWAYCSMWGI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 680.86, ALogP 5, HBA 11, HBD 1, PSA 118.98, QED 0.21
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(N)nc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: GPRKGOQVWIWLPT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 637.8, ALogP 5.25, HBA 10, HBD 2, PSA 128.87, QED 0.24
Compound (SMILES): Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: KOKMYZZUDCMIMA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 667.82, ALogP 4.62, HBA 11, HBD 3, PSA 149.1, QED 0.2
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(N)nc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: QCJYFNUEZUCTJK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 694.89, ALogP 5.18, HBA 11, HBD 2, PSA 132.11, QED 0.2
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(=O)[nH]c7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: OMPIYXLSPSTIIT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 638.78, ALogP 4.96, HBA 9, HBD 2, PSA 122.82, QED 0.25
Compound (SMILES): O=c1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)[nH]2)c[nH]1
InChIKey: FMJIJXDBIQVBDD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 668.81, ALogP 4.33, HBA 10, HBD 3, PSA 143.05, QED 0.2
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(=O)[nH]c7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: CWUDLXZBRGPIJV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 695.88, ALogP 4.9, HBA 10, HBD 2, PSA 126.06, QED 0.2
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7cc[n+]([O-])cc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: BCZGXEZPALEJJW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 638.78, ALogP 4.91, HBA 9, HBD 1, PSA 116.9, QED 0.19
Compound (SMILES): [O-][n+]1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)[nH]2)cc1
InChIKey: XKNUKLOVNSZOQW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 668.81, ALogP 4.27, HBA 10, HBD 2, PSA 137.13, QED 0.17
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7cc[n+]([O-])cc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: PERUTFYTKYMERA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 695.88, ALogP 4.84, HBA 10, HBD 1, PSA 120.14, QED 0.16
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: VFWIKSAVDMFGRU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 622.78, ALogP 5.67, HBA 9, HBD 1, PSA 102.85, QED 0.24
Compound (SMILES): OCCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: SQYAUXNWQOZSIY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 652.81, ALogP 5.03, HBA 10, HBD 2, PSA 123.08, QED 0.22
Compound (SMILES): CN(C)CCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: NAYBWUJUMHRBBW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 679.88, ALogP 5.6, HBA 10, HBD 1, PSA 106.09, QED 0.2
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: SFQZTRGYXGPUMY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 623.77, ALogP 5.07, HBA 10, HBD 1, PSA 115.74, QED 0.26
Compound (SMILES): OCCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: YAZWKGZMTQWFEC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 653.79, ALogP 4.43, HBA 11, HBD 2, PSA 135.97, QED 0.23
Compound (SMILES): CN(C)CCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: RYXOAESHQJGFTN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 680.86, ALogP 5, HBA 11, HBD 1, PSA 118.98, QED 0.21
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(N)nc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: DBNJNPPSWNADBP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 637.8, ALogP 5.25, HBA 10, HBD 2, PSA 128.87, QED 0.24
Compound (SMILES): Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ccc6nc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: OWUIQMLTTIDFOA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 667.82, ALogP 4.62, HBA 11, HBD 3, PSA 149.1, QED 0.2
Compound (SMILES): CC(C)COc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: KLZGQNPTJAAVJS-IBVKSMDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.58, ALogP 5.34, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1ccccc1
InChIKey: BTGYMCRAGAZJTI-PIKZIKFNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.61, ALogP 6.02, HBA 4, HBD 3, PSA 78.79, QED 0.34
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CC(C)(C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: RCPHVKROPULBDN-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 447.58, ALogP 5.48, HBA 4, HBD 3, PSA 78.79, QED 0.38
Compound (SMILES): CC(C)Oc1cc(-c2ccc(C[C@H](CO)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: VNZAIVDVMJBVIU-NOZRDPDXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 4.07, HBA 5, HBD 4, PSA 99.02, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1)OCC1CCCO1
InChIKey: KEPWZYCHQXYTEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-499 from human ERG channel in HEK293 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 480.54, ALogP 4.45, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccn2)cc1)OCC1CCCO1
InChIKey: PLUSCNOLGPTWEQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 481.53, ALogP 3.84, HBA 7, HBD 2, PSA 123.69, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: UEAKFJHZEFJNCU-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 508.02, ALogP 6.6, HBA 3, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZVSKPBYDGMERGX-SFHVURJKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.91, ALogP 4.49, HBA 4, HBD 5, PSA 144.83, QED 0.32
Compound (SMILES): O=C([C@@H]1C[C@H](N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CN1)N1Cc2ccccc2C1
InChIKey: YNJYHRIVWFNGOF-ACHIHNKUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 483.62, ALogP 6.4, HBA 3, HBD 1, PSA 35.58, QED 0.32
Compound (SMILES): N[C@H]1CN[C@H](C(=O)N2Cc3ccccc3C2)C1
InChIKey: CBRFIYYAVQBBMO-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 231.3, ALogP 0.22, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): O=C([C@@H]1C[C@@H](NCc2ccccc2)CN1)N1Cc2ccccc2C1
InChIKey: BCZDZAZLTVKVSQ-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 321.42, ALogP 2.05, HBA 3, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): O=C([C@@H]1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CN1)N1Cc2ccccc2C1
InChIKey: IJJMFWDKXXPQOS-FTJBHMTQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.55, ALogP 3.96, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C([C@@H]1C[C@@H](Nc2ccc3ccccc3c2)CN1)N1Cc2ccccc2C1
InChIKey: WFOFPRCEEYVLCT-YADHBBJMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.46, ALogP 3.52, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(Br)cnn4c3N)cc2)c1
InChIKey: GXRCQVMXTRWVSJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.3, ALogP 4.69, HBA 5, HBD 3, PSA 97.34, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cccs5)cnn4c3N)cc2)c1
InChIKey: HOOLRZYIAGPNMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 440.53, ALogP 5.66, HBA 6, HBD 3, PSA 97.34, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccsc5)cnn4c3N)cc2)c1
InChIKey: AQDKLUJYKQRNDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.53, ALogP 5.66, HBA 6, HBD 3, PSA 97.34, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C5CC5)cnn4c3N)cc2)c1
InChIKey: FFWWFAJYTQJWIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 398.47, ALogP 4.81, HBA 5, HBD 3, PSA 97.34, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccc6c(c5)OCO6)cnn4c3N)cc2)c1
InChIKey: ZHEHFBYATJJVCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.51, ALogP 5.33, HBA 7, HBD 3, PSA 115.8, QED 0.32
Compound (SMILES): CCCN1CC(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: CCQGGHBBNRXBIY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 258.32, ALogP 1.47, HBA 3, HBD 2, PSA 75.01, QED 0.87
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CN(C4CCCC4)C3)nc12
InChIKey: PTDSTHHQYSGBJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 284.36, ALogP 2, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CN1CCC[C@@H]1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CZGUWBMWWWXIOR-SNVBAGLBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 244.3, ALogP 1.43, HBA 3, HBD 2, PSA 75.01, QED 0.84
Compound (SMILES): CN1CCC[C@H]1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CZGUWBMWWWXIOR-JTQLQIEISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 244.3, ALogP 1.43, HBA 3, HBD 2, PSA 75.01, QED 0.84
Compound (SMILES): CC(C)N1CCC[C@@H]1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: AACMGYWBWGBZPF-GFCCVEGCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 272.35, ALogP 2.21, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CC(C)N1CCC[C@H]1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: AACMGYWBWGBZPF-LBPRGKRZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 272.35, ALogP 2.21, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccc(CO)c3)c(NC(N)=O)s2)cc1
InChIKey: KDAJOEXXPZUAOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.61, ALogP 4.37, HBA 6, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccc(O)cc3)cc2)ccc1C(=O)O
InChIKey: DEYPUPDCHHTJFV-QYBDOPJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.55, ALogP 4.8, HBA 5, HBD 4, PSA 99.02, QED 0.35
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: WVYCDLWTGGHFDH-SIBVEZHUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 433.55, ALogP 5.09, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): CCCOc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: BAYKLYYVFBMQAJ-SIBVEZHUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.55, ALogP 5.09, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: NIITYICIHYXXSW-DCFHFQCYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.58, ALogP 5.5, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cn2)cc1)OCC1CCCO1
InChIKey: DOCMMXGLCNAMKG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 499.52, ALogP 3.98, HBA 7, HBD 2, PSA 123.69, QED 0.45
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@@H]1C=CCCC1)Oc1c(F)cc(F)cc1-3
InChIKey: NMWDBIDJPRRXIY-CMJOXMDJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.48, ALogP 7.03, HBA 2, HBD 1, PSA 21.26, QED 0.53
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: JLZZODAWIHKLRO-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.99, ALogP 6.21, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O)C(=O)O
InChIKey: SYZZWSCZHRJZNU-XCZPVHLTSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 614.06, ALogP 5.35, HBA 5, HBD 7, PSA 172.65, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cccc1Cl)C(=O)O
InChIKey: BRGGPINUBORHSD-FPTDNZKUSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.95, ALogP 5.67, HBA 3, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](C(=O)O)c1cccs1
InChIKey: LSETZGXFLJVLBC-JOCHJYFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 493.97, ALogP 6.06, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CSC[C@H]1B(O)O
InChIKey: IAXFZVFUACWVDO-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 232.11
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cccnc5)cnn4c3N)cc2)c1
InChIKey: OWTFOFUWOXVMDN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.49, ALogP 4.99, HBA 6, HBD 3, PSA 110.23, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): CCOC(=O)c1cnn2c(N)c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)cnc12
InChIKey: GWZXHHYGWCEZQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.47, ALogP 4.11, HBA 7, HBD 3, PSA 123.64, QED 0.41
Compound (SMILES): Nc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cnc2ccnn12
InChIKey: HQGLJLNOSJTTIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.38, ALogP 4.64, HBA 5, HBD 3, PSA 97.34, QED 0.46
Compound (SMILES): Nc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cnc2ccnn12
InChIKey: GXDRFZPZFZKPSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.37, ALogP 4.78, HBA 5, HBD 3, PSA 97.34, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: WPNAYAVPVACCCR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 272.35, ALogP 1.86, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): CC(C)N1CCC(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: VTUQOMWGZRVNBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 272.35, ALogP 1.86, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN(C4CCCC4)C3)nc12
InChIKey: NMAVQCGGQINJLI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.39, ALogP 2.39, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN(CCc4ccccc4)C3)nc12
InChIKey: SXNHZOTZEGGBEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.42, ALogP 2.69, HBA 3, HBD 2, PSA 75.01, QED 0.75
Compound (SMILES): CN1CCCCC1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: DYKNQSPXZDEGSN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 258.32, ALogP 1.82, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CC(C)N1CCCCC1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: PMXTWIFCBHVUJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 286.38, ALogP 2.6, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): COC(=O)C1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: ILNQEVMDABDGHR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 485.46, ALogP 4.31, HBA 6, HBD 0, PSA 73.66, QED 0.5
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1cccnc1
InChIKey: OTLVQMFMIFVEFP-ZHRRBRCNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.46, ALogP 3.7, HBA 4, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: KUTLABBTBPWHLG-KOSHJBKYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.54, ALogP 4.49, HBA 5, HBD 3, PSA 91.68, QED 0.44
Compound (SMILES): CCCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: PAMFWLSSFZPHMC-KOSHJBKYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 434.54, ALogP 4.49, HBA 5, HBD 3, PSA 91.68, QED 0.41
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1cccnc1
InChIKey: KMEMWHYMNSWFJN-HRFSGMKKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.6, ALogP 5.41, HBA 5, HBD 3, PSA 91.68, QED 0.36
Compound (SMILES): CC1=C[C@@H]([C@@H]2Oc3c(F)cc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)CCC1
InChIKey: NNEGFNICKYKFDF-FYSMJZIKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 407.5, ALogP 7.42, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CC1=C[C@H]([C@@H]2Oc3c(F)cc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)CCC1
InChIKey: NNEGFNICKYKFDF-GYCJOSAFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 407.5, ALogP 7.42, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: RQUJNDCXWQUVCP-SFHVURJKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 469.88, ALogP 4.1, HBA 4, HBD 5, PSA 144.83, QED 0.35
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: GLERXVBDGBNVBR-SFHVURJKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 468.9, ALogP 3.5, HBA 4, HBD 5, PSA 150.62, QED 0.36
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: UESKWVOBZARMRA-XCLFUZPHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.9, ALogP 4.01, HBA 4, HBD 5, PSA 127.76, QED 0.38
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: QSKRPMWQJMNPFM-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 517.97, ALogP 5.58, HBA 4, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): C[C@H](N)C(=O)N1CCCC1
InChIKey: IVBVTDXOGUNDHC-LURJTMIESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 142.2, ALogP -0.04, HBA 2, HBD 1, PSA 46.33, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCCC1
InChIKey: IMCMJLZQYAUSFW-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of Dipeptidyl Peptidase IV
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CCCC1
InChIKey: IMCMJLZQYAUSFW-BDAKNGLRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCCC1
InChIKey: SDPYMZWEYMJMGO-VIFPVBQESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1
InChIKey: JBIVCFFCONEPDR-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 257.34, ALogP 1.66, HBA 2, HBD 2, PSA 62.12, QED 0.88
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIKey: XJPALNDNNCWDJU-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 218.3, ALogP 1.18, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1CCCC1
InChIKey: WNWYUJFRSNTWIF-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.24, ALogP -0.2, HBA 3, HBD 2, PSA 83.63, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1
InChIKey: HZIZEKOMOILAJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 437.51, ALogP 4.94, HBA 6, HBD 3, PSA 102.27, QED 0.37
Compound (SMILES): Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)cnc23)cn1
InChIKey: AXMYMBSUHVYPRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.93, ALogP 5.28, HBA 6, HBD 3, PSA 102.27, QED 0.34
Compound (SMILES): CN1CCCC(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: MPKSUIKAIGEMEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 258.32, ALogP 1.47, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CC(C)N1CCCC(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: UDHZVJBDANRMIH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.38, ALogP 2.25, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: VKTKGDGXDJHDEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 258.32, ALogP 1.47, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CCCN1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1
InChIKey: KXSIHXHEHABEJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 286.38, ALogP 2.25, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CC(C)N1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: UGDXZOURHPLYNW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.38, ALogP 2.25, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN(C4CCCC4)CC3)nc12
InChIKey: XAYSTJWGYXJQIP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.42, ALogP 2.78, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N2CCCC2=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LSOARWGXYKVEEQ-ZNRXUEPQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 514.47, ALogP 5.21, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CC(C)Oc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: DNHKRHGHMJZIBE-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 469.97, ALogP 5.19, HBA 5, HBD 3, PSA 88.02, QED 0.33
Compound (SMILES): CCCOc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: UXYBZLIDWLGDFS-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.97, ALogP 5.2, HBA 5, HBD 3, PSA 88.02, QED 0.32
Compound (SMILES): CC(C)COc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: OUWWRKZWXQFNTG-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.99, ALogP 5.44, HBA 5, HBD 3, PSA 88.02, QED 0.3
Compound (SMILES): CC(C)Cc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: YUPOCJDDQSOMHF-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.99, ALogP 5.61, HBA 4, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCCC(C)=C1C)Oc1c(F)cc(F)cc1-3
InChIKey: KSNTUZZVDDRCSZ-QYBDOPJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 421.53, ALogP 7.81, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCC[C@@]2(C)O[C@@H]12)Oc1c(F)cc(F)cc1-3
InChIKey: ZQAXPAQOUWPHMI-PYTIWUIXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 423.5, ALogP 6.63, HBA 3, HBD 1, PSA 33.79, QED 0.52
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)N1CCC[C@H]1C(=O)O
InChIKey: KOOWVEPCPSFSNF-UNMCSNQZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 524.96, ALogP 4.14, HBA 5, HBD 5, PSA 148.07, QED 0.31
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CHIWWGFDYPXKRG-NRFANRHFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 467.95, ALogP 5.67, HBA 3, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCCC1
InChIKey: PVIKRKVTPIEUAJ-RQJHMYQMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 172.23, ALogP -0.68, HBA 3, HBD 2, PSA 66.56, QED 0.58
Compound (SMILES): N[C@@H](CS)C(=O)N1CCCC1
InChIKey: INFUKHMAOAPBIJ-LURJTMIESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 174.27, ALogP -0.13, HBA 3, HBD 2, PSA 46.33, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC1
InChIKey: NVAGWWHGWFBHBH-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 234.3, ALogP 0.88, HBA 3, HBD 2, PSA 66.56, QED 0.82
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCCC1
InChIKey: NERFQQPUBDASEO-VIFPVBQESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 199.3, ALogP 0.07, HBA 3, HBD 2, PSA 72.35, QED 0.62
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: QUCGMGPKIXAWPQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.43, ALogP 2.03, HBA 4, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): NCCC[C@H](N)C(=O)N1CCCC1
InChIKey: FRTHWUXWVSZWGG-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 185.27, ALogP -0.32, HBA 3, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: HVUCUDQSNADOAT-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 319.4, ALogP 1.64, HBA 4, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): C=C(C)C1CC=C(CO)CC1
InChIKey: NDTYTMIUWGWIMO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 152.24, ALogP 2.28, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CN(C)C[C@@H](c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(C)C[C@H](c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2ccc(Cl)cc2)CCCCC1
InChIKey: YAOMVDAPALQFPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.88, ALogP 3.02, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: KVRIVKGFVFCJEI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C[C@@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: KVRIVKGFVFCJEI-NTEVMMBTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): N#Cc1ccc(N2CCC(c3nc4c(C(N)=O)cccc4[nH]3)CC2)cc1
InChIKey: VZMBLEKOYWPSPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 345.41, ALogP 2.92, HBA 4, HBD 2, PSA 98.8, QED 0.76
Compound (SMILES): CC(C)N1CCCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: FXBMDRVJDXWALE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.41, ALogP 2.64, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCCN(C4CCCC4)CC3)nc12
InChIKey: BHQQKXGTQNEJFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.44, ALogP 3.17, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@@H]3CCC(=O)N3)nc12
InChIKey: IOHRTULIGFHGAL-QMMMGPOBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 244.25, ALogP 0.61, HBA 3, HBD 3, PSA 100.87, QED 0.72