lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: BUJLFEPBWLGNBZ-NEWJYFPISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-2b-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 687.8, ALogP -1.78, HBA 8, HBD 7, PSA 247.43, QED 0.08
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZXRLVUCOFJPEID-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1-mediated human Jurkat cells adhesion to VCAM
Measurement: IC50 = 2128 nM (pChEMBL 5.670000076293945)
Descriptors: MW 474.54, ALogP 0.91, HBA 5, HBD 4, PSA 144.91, QED 0.43
Compound (SMILES): Nc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QKMRLEQVMNWNFD-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1-mediated human Jurkat cells adhesion to VCAM
Measurement: IC50 = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 489.55, ALogP 0.49, HBA 6, HBD 5, PSA 170.93, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
InChIKey: ACPGEFYNFSMQSQ-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1-mediated human Jurkat cells adhesion to VCAM
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 502.59, ALogP 1.53, HBA 5, HBD 4, PSA 144.91, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: NYGQATJDYMZDLT-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1-mediated human Jurkat cells adhesion to VCAM
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 543.43, ALogP 2.22, HBA 5, HBD 4, PSA 144.91, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: WQVOUYNTLLCWOA-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1-mediated human Jurkat cells adhesion to VCAM
Measurement: IC50 = 4334 nM (pChEMBL 5.360000133514404)
Descriptors: MW 524.6, ALogP 2.06, HBA 5, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZXRLVUCOFJPEID-OALUTQOASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1-mediated human K562 cells adhesion to fibronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 0.91, HBA 5, HBD 4, PSA 144.91, QED 0.43
Compound (SMILES): Nc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QKMRLEQVMNWNFD-OALUTQOASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1-mediated human K562 cells adhesion to fibronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 0.49, HBA 6, HBD 5, PSA 170.93, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
InChIKey: ACPGEFYNFSMQSQ-SFTDATJTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1-mediated human K562 cells adhesion to fibronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.59, ALogP 1.53, HBA 5, HBD 4, PSA 144.91, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: NYGQATJDYMZDLT-OALUTQOASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1-mediated human K562 cells adhesion to fibronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.43, ALogP 2.22, HBA 5, HBD 4, PSA 144.91, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: WQVOUYNTLLCWOA-GOTSBHOMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1-mediated human K562 cells adhesion to fibronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.6, ALogP 2.06, HBA 5, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZXRLVUCOFJPEID-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of alpha2beta1 integrin-mediated cell adhesion to type 1 collagen in human platelets incubated for 30 mins in presence of ADP by microplate reader analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.54, ALogP 0.91, HBA 5, HBD 4, PSA 144.91, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw coexpressing DLL4 assessed as inhibition of notch processing in human TE671 cells after 3 days by dual-cell luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated Notch signaling in HEK293 cells after 5 hrs by Western blot analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in HEK293 cells expressing APP 695 assessed as reduction in amyloid beta levels after 5 hrs by Western blot analysis
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
InChIKey: NVINUNQBDNEMSY-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 3.43, HBA 6, HBD 2, PSA 96.28, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human HEK293 cells assessed as amyloid beta 40 production
Measurement: EC50 = 0.119 nM (pChEMBL 9.920000076293945)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw coexpressing DLL4 assessed as inhibition of notch processing in human TE671 cells after 3 days by dual-cell luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated Notch signaling in HEK293 cells after 5 hrs by Western blot analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in HEK293 cells expressing APP 695 assessed as reduction in amyloid beta levels after 5 hrs by Western blot analysis
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
InChIKey: NVINUNQBDNEMSY-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 3.43, HBA 6, HBD 2, PSA 96.28, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human HEK293 cells assessed as amyloid beta 40 production
Measurement: EC50 = 0.119 nM (pChEMBL 9.920000076293945)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw coexpressing DLL4 assessed as inhibition of notch processing in human TE671 cells after 3 days by dual-cell luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated Notch signaling in HEK293 cells after 5 hrs by Western blot analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in HEK293 cells expressing APP 695 assessed as reduction in amyloid beta levels after 5 hrs by Western blot analysis
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human HEK293 cells assessed as amyloid beta 40 production
Measurement: EC50 = 0.119 nM (pChEMBL 9.920000076293945)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw coexpressing DLL4 assessed as inhibition of notch processing in human TE671 cells after 3 days by dual-cell luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated Notch signaling in HEK293 cells after 5 hrs by Western blot analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in HEK293 cells expressing APP 695 assessed as reduction in amyloid beta levels after 5 hrs by Western blot analysis
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human HEK293 cells assessed as amyloid beta 40 production
Measurement: EC50 = 0.119 nM (pChEMBL 9.920000076293945)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw coexpressing DLL4 assessed as inhibition of notch processing in human TE671 cells after 3 days by dual-cell luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated Notch signaling in HEK293 cells after 5 hrs by Western blot analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in HEK293 cells expressing APP 695 assessed as reduction in amyloid beta levels after 5 hrs by Western blot analysis
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2cc(CN3CCOCC3)ccn2)ncn1
InChIKey: KNPRFHFPAKZBIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.03, ALogP 5.49, HBA 9, HBD 2, PSA 93.02, QED 0.29
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ccc(CCN3CCOCC3)cn2)ncn1
InChIKey: QKOSSPWEUIPRQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 541.06, ALogP 5.53, HBA 9, HBD 2, PSA 93.02, QED 0.27
Compound (SMILES): Cc1nc(Nc2cc(-n3c(Nc4c(C)cccc4Cl)nc4ccccc43)ncn2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZFGRQAXIHZXQBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 571.09, ALogP 4.48, HBA 11, HBD 3, PSA 120.15, QED 0.25
Compound (SMILES): Cc1nc(NCCN2CCOCC2)cc(Nc2cc(-n3c(Nc4c(C)cccc4Cl)nc4ccccc43)ncn2)n1
InChIKey: SQUDMCTZEYADTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.09, ALogP 5.11, HBA 11, HBD 3, PSA 117.94, QED 0.22
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ncnc(NCCN3CCOCC3)c2C)ncn1
InChIKey: YBWMFEGKCNSVBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 571.09, ALogP 5.11, HBA 11, HBD 3, PSA 117.94, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCNCC2)c1ccccc1
InChIKey: RGAFJFZSGZDVCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 302.4, ALogP 2.18, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: FVKXOARNHRLXBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 326.42, ALogP 2.57, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc(NCc3cccnc3)ncc2-c2nn[nH]n2)cc1
InChIKey: SDLDBOWHHGVIPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 401.48, ALogP 3.7, HBA 8, HBD 3, PSA 117.19, QED 0.45
Compound (SMILES): c1csc(CCNc2ncc(-c3nn[nH]n3)c(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: BBTKUDMPZSPCOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 422.47, ALogP 2.89, HBA 10, HBD 3, PSA 122.76, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: FDVRZMRAZJTLEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 337.3, ALogP 3.7, HBA 7, HBD 1, PSA 124.09, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1
InChIKey: VQMXEYMHISITRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 320.35, ALogP 3.55, HBA 5, HBD 3, PSA 87.14, QED 0.64
Compound (SMILES): Clc1ccc(Nc2nccc(-c3cccc(Cl)c3)n2)cc1
InChIKey: DMPLZTRKPZGODD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 316.19, ALogP 5.19, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): CNCC[C@H](c1cc(F)cc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIKey: IJZRPGINHKPXPE-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.39, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CNCC[C@H](c1ccccc1)N1C(=O)C(C)(C)c2ccccc21
InChIKey: SQCPLVXIAQOQFF-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 308.43, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CNCC[C@@H](c1ccccc1)N1C(=O)C(C)(C)c2ccccc21
InChIKey: SQCPLVXIAQOQFF-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 308.43, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CNCC[C@H](c1cccc(F)c1)N1C(=O)C2(CCCCC2)c2ccccc21
InChIKey: DWTJKIXZDHRVPT-HXUWFJFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.48, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CNCC[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2ccccc21
InChIKey: ILKQBHSHNTVIIC-HXUWFJFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 348.49, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2ccc(C(=O)N(C)C)cc2CC4)cc1
InChIKey: BSHFYZVXSDGEMD-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.57, ALogP 6.64, HBA 1, HBD 1, PSA 36.1, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc3c4c([nH]c3c2F)-c2ccc(C3=NCCN3)cc2CC4)ccc1F
InChIKey: UYVZKXWOBZOKSI-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.47, ALogP 5.54, HBA 2, HBD 2, PSA 40.18, QED 0.45
Compound (SMILES): COc1ccc2cc(-c3cccc(CI)c3)cc(CCNC(C)=O)c2c1
InChIKey: MWHAUAMXMYZVSK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.33, ALogP 5.13, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): COc1ccc2cc(-c3cccc(CN)c3)cc(CCNC(C)=O)c2c1
InChIKey: ZKRGPZYZEPQSIV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 348.45, ALogP 3.65, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): CNc1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIKey: KJPNZAVCWIDJKT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 348.45, ALogP 4.24, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CCN(C)CC1
InChIKey: CKWQDBSKPNIZBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 454.62, ALogP 3.59, HBA 7, HBD 2, PSA 103.17, QED 0.62
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: YGPSKVNTXPFUTN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 440.59, ALogP 3.2, HBA 7, HBD 2, PSA 103.17, QED 0.67
Compound (SMILES): CNC(=O)c1c(NCCC2CCCC2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: ZEJPZPGMAWZAJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.53, ALogP 2.42, HBA 7, HBD 2, PSA 103.17, QED 0.69
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)C)CC1
InChIKey: QAGVIYYHBWIDBH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 468.65, ALogP 3.98, HBA 7, HBD 2, PSA 103.17, QED 0.59
Compound (SMILES): COCCOCCOCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIKey: YFDIVQUPDDCXHL-SVBPBHIXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu-calpain
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 623.74, ALogP 1.42, HBA 10, HBD 3, PSA 159.75, QED 0.11
Compound (SMILES): COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIKey: PMEQLUMDXFJNRY-SFTDATJTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu-calpain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 491.59, ALogP 1.37, HBA 7, HBD 3, PSA 132.06, QED 0.23
Compound (SMILES): COCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIKey: YMTLBFZBIRMSQH-OALUTQOASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu-calpain
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.53, ALogP 1.35, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): COCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIKey: BMGYTRONFSULEL-GOTSBHOMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu-calpain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.64, ALogP 1.38, HBA 8, HBD 3, PSA 141.29, QED 0.18
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1ccc2cc3c(cc21)CCNCC3
InChIKey: CEVYRUFPINJHBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: UFAYJVYELGRGFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: LRBGKNVJWHKZLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cc4c(cc32)CCNCC4)c1
InChIKey: XPTXBBCZWWFNRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.45, ALogP 2.58, HBA 5, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccn1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: HQMMZOJQYXBMCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 327.41, ALogP 1.96, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=S(=O)(c1ccsc1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: CZBRRHLYIHWSOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 332.45, ALogP 2.63, HBA 5, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): N[C@H](COc1cncc(-c2cc3ccncc3s2)c1)Cc1c[nH]c2ccccc12
InChIKey: GWJHMRBQEUHFOC-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 400.51, ALogP 4.79, HBA 5, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): CCCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(O)cc2)c(=O)n1CC
InChIKey: CBSGBZLWOKWSDJ-IQOWBAITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 373.43, ALogP 1.11, HBA 8, HBD 2, PSA 104.35, QED 0.58
Compound (SMILES): CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)NCCN3CCCC3)cc2)c(=O)n1CC
InChIKey: BIHLOOSBOOUCJL-VHDRYYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.61, ALogP 1.23, HBA 9, HBD 3, PSA 128.49, QED 0.44
Compound (SMILES): CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(C)c2)c(=O)n1CC
InChIKey: IDYLTQUWXPGKQC-IQOWBAITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 357.44, ALogP 1.33, HBA 7, HBD 1, PSA 84.12, QED 0.82
Compound (SMILES): CNCC[C@@H](c1cccc(F)c1)N1C(=O)C2(CCCCC2)c2ccccc21
InChIKey: DWTJKIXZDHRVPT-FQEVSTJZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.48, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CNCC[C@@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2ccccc21
InChIKey: ILKQBHSHNTVIIC-FQEVSTJZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 348.49, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1ccc2cc(-c3cccc(N(C)C)c3)cc(CCNC(C)=O)c2c1
InChIKey: YRYMDLWIIIPERP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.47, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCOC(=O)Nc1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIKey: UEKXNAQNOCLRRQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 406.48, ALogP 4.76, HBA 4, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3ccccc3)cc(CCNC(C)=O)c2c1
InChIKey: YJZBNOXVCJWRGJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 319.4, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COc1ccc2cc(-c3ccccc3CO)cc(CCNC(C)=O)c2c1
InChIKey: WWCRUUZZXIRALU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 349.43, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(CCO)CC1
InChIKey: PUFJEFSFBMWBSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.62, ALogP 2.56, HBA 8, HBD 3, PSA 123.4, QED 0.5
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1
InChIKey: JGCPFQZBGQMKLG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 426.57, ALogP 2.86, HBA 7, HBD 3, PSA 111.96, QED 0.61
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1
InChIKey: FDHGENAHJDLTJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.65, ALogP 4.17, HBA 7, HBD 3, PSA 111.96, QED 0.57
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)=O)CC1
InChIKey: PRXXVYZRLGMRLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.6, ALogP 3.12, HBA 7, HBD 2, PSA 120.24, QED 0.63
Compound (SMILES): COCCOCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIKey: TZHNSLKRJUXNIL-DQEYMECFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu-calpain
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 579.69, ALogP 1.4, HBA 9, HBD 3, PSA 150.52, QED 0.14
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(Cl)c2cc3c(cc21)CCNCC3
InChIKey: KVICYPUXGNRQCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(Cl)c2cc3c(cc21)CCNCC3
InChIKey: PMMKHGYQMNVMIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.31, ALogP 3.87, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CN1CCc2cc3ccn(S(=O)(=O)c4cccc(Cl)c4)c3cc2CC1
InChIKey: AKBRLFXEFQHICT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 374.89, ALogP 3.56, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): Cn1cc(S(=O)(=O)c2ccccc2)c2cc3c(cc21)CCNCC3
InChIKey: VQWUSTLVSKKFKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.45, ALogP 2.7, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCc2cc3c(cc21)CCNCC3
InChIKey: XCPVNGIJLNQRPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.46, ALogP 2.52, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): COc1ccccc1N1CCN(CC2COc3ccccc3O2)CC1
InChIKey: IQDINXFLUAYBCC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.42, ALogP 2.66, HBA 5, HBD 0, PSA 34.17, QED 0.85
Compound (SMILES): O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): O=C(NCCN1CCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: SJTUPIJPFNBFHK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.56, ALogP 3.06, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): N#Cc1cccc(Oc2ncccc2C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)c1
InChIKey: YGAFMXXNJBOVBA-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 513.6, ALogP 3.32, HBA 8, HBD 1, PSA 99.95, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccncc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: BRQGGNFXDOXIBW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.85, ALogP 3.37, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccsc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: OYAZNQWKGGEAGZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.89, ALogP 4.04, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(CNC(=O)C1CCCC1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZQSUXBCZQKUSDE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.88, ALogP 3.85, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CC(=O)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: QIIVIPMIUSRDGT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.79, ALogP 2.68, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1
InChIKey: ABQNMOMAPSGPLD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.4, ALogP 3.46, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(C(C)=O)cc2)c(=O)n1CC
InChIKey: RMIKFPYOGZIARZ-MLRDEFNWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 385.45, ALogP 1.22, HBA 8, HBD 1, PSA 101.19, QED 0.59
Compound (SMILES): CCn1c(=O)/c(=C\Nc2cccc(NC(=O)C(C)(C)C)c2)s/c1=C(/C#N)C(=O)NC1(CO)CCCC1
InChIKey: KHDHLGCXXGSPFS-DXPSTKMYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 511.65, ALogP 1.86, HBA 8, HBD 4, PSA 136.25, QED 0.45
Compound (SMILES): CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(C(=O)NCCCN3CCCC3)c2)c(=O)n1CC
InChIKey: DYCWWYFWOMGIRJ-UGFCBVJVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 496.64, ALogP 0.81, HBA 8, HBD 3, PSA 119.26, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NCc3cccnc3)ncc2-c2nn[nH]n2)cc1
InChIKey: REBNCEBGAGULRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.37, ALogP 3.43, HBA 8, HBD 3, PSA 117.19, QED 0.44
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3)CC2)cc1)C(=O)O
InChIKey: GMYIUNLDXMEBGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 395.5, ALogP 3.89, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIKey: SBLZEXLDNURADT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.94, ALogP 4.54, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIKey: SBLZEXLDNURADT-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 429.94, ALogP 4.54, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cccc(Cl)c3)CC2)cc1)C(=O)O
InChIKey: IAJDNXGICCSUAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 429.94, ALogP 4.54, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): COc1ccc2cc(-c3cccc(CO)c3)cc(CCNC(C)=O)c2c1
InChIKey: BHDVJMSEODZSTD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.43, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): COc1ccc2cc(-c3ccc(CO)cc3)cc(CCNC(C)=O)c2c1
InChIKey: ZFPVPOGVAGJIQY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 349.43, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCC(=O)NCCc1cc(-c2cccc(CO)c2)cc2ccc(OC)cc12
InChIKey: XUNUQRPRCURIQA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.46, ALogP 4.08, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CCCC(=O)NCCc1cc(-c2cccc(CO)c2)cc2ccc(OC)cc12
InChIKey: ABRICCKMWDDVJT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.48, ALogP 4.47, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): COc1ccc2cc(-c3cccc(CO)c3)cc(CCNC(=O)C3CCC3)c2c1
InChIKey: CIIZALZCWRDKFN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 389.5, ALogP 4.47, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc3ccccc23)n2ccnc2)cc1
InChIKey: SFAZLOXGYONEBN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 369.51, ALogP 5.67, HBA 3, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): Clc1ccc(CN(Cc2cccc3ccccc23)n2ccnc2)c(Cl)c1
InChIKey: LNOODNNXCHRHJO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.29, ALogP 5.68, HBA 3, HBD 0, PSA 21.06, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)cc1
InChIKey: XHASGJJDXWMYGT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.55, ALogP 6.19, HBA 3, HBD 0, PSA 21.06, QED 0.39
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCO
InChIKey: YQABUUDNACVDEO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.46, ALogP 1.85, HBA 7, HBD 3, PSA 120.16, QED 0.67
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CC2)CC3)nc(C#N)nc1OCCC1CCN(C)CC1
InChIKey: PFNHYFHJCWNICY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.59, ALogP 3.2, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: NTAIRXFACXVUQO-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.86, ALogP 5.56, HBA 4, HBD 1, PSA 42.74, QED 0.52