lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCC(C(=O)O)C2)c(Cl)c1Cl
InChIKey: GKORLDUEXWMZDW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.47, ALogP 6.69, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCCC2C(=O)O)c(Cl)c1Cl
InChIKey: LBFPLUWTLKUUCU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 492.47, ALogP 6.84, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCC(=O)O)c(Cl)c1Cl
InChIKey: OHELAVHWEMILBF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.43, ALogP 6.35, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: JUTLXRHNDAVIBM-UGUVSMLOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 497.68, ALogP 1.93, HBA 6, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCC(=O)O)c(Cl)c1Cl
InChIKey: UAGCAOFGPDUCEN-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.4, ALogP 5.96, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): COc1cccc(OC)c1COc1ccc(C[C@H](NC(=O)[C@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: WKSDHKAXAVLTSX-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.56, ALogP 2.32, HBA 7, HBD 2, PSA 114.4, QED 0.52
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(F)cccc2F)cc1)C(=O)O
InChIKey: QCNUOWMMDQGCFH-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.49, ALogP 2.58, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCCC2C(=O)O)c(Cl)c1Cl
InChIKey: LBFPLUWTLKUUCU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 492.47, ALogP 6.84, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): O=C1Nc2ccccc2/C1=C1\CCc2cc(O)ccc21
InChIKey: VZCJCGYMMSXPBM-SSZFMOIBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 263.3, ALogP 3.2, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: MEMSOGHDJLMQDL-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.47, ALogP 6.69, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): O=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2N2CCCCC2)c(C(F)(F)F)c1
InChIKey: TUIWCAJBTHNBBI-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.67, ALogP 6.08, HBA 4, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCC(C(=O)O)C2)c(Cl)c1Cl
InChIKey: GKORLDUEXWMZDW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.47, ALogP 6.69, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCCC2C(=O)O)c(Cl)c1Cl
InChIKey: LBFPLUWTLKUUCU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.47, ALogP 6.84, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCC(=O)O)c(Cl)c1Cl
InChIKey: OHELAVHWEMILBF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.43, ALogP 6.35, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCC(=O)O)c(Cl)c1Cl
InChIKey: UAGCAOFGPDUCEN-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 452.4, ALogP 5.96, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): CCOC(=O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)C1
InChIKey: IOORAGVPEMUXSU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 617.73, ALogP 5.87, HBA 6, HBD 1, PSA 78.95, QED 0.25
Compound (SMILES): CCOC(=O)C1CCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)CC1
InChIKey: LFMVROPXFXRDLY-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 617.73, ALogP 5.87, HBA 6, HBD 1, PSA 78.95, QED 0.25
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: MEMSOGHDJLMQDL-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 492.47, ALogP 6.69, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCC(C(=O)O)C2)c(Cl)c1Cl
InChIKey: GKORLDUEXWMZDW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.47, ALogP 6.69, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCCC2C(=O)O)c(Cl)c1Cl
InChIKey: LBFPLUWTLKUUCU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 492.47, ALogP 6.84, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCC(=O)O)c(Cl)c1Cl
InChIKey: OHELAVHWEMILBF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.43, ALogP 6.35, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCC(=O)O)c(Cl)c1Cl
InChIKey: UAGCAOFGPDUCEN-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.4, ALogP 5.96, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCCC2C(=O)O)c(Cl)c1Cl
InChIKey: LBFPLUWTLKUUCU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 492.47, ALogP 6.84, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): O=C1Nc2ccccc2/C1=C1\CCc2cc(O)ccc21
InChIKey: VZCJCGYMMSXPBM-SSZFMOIBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 263.3, ALogP 3.2, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CCC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
InChIKey: YRMSAWVEPWPRQK-UEWDXFNNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.44, ALogP 1.88, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
InChIKey: GUZNRTSEGDHKIO-INSVYWFGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 1.74, HBA 5, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
InChIKey: FPCFHFCNFSADMA-FTNKSUMCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 1.1, HBA 5, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): O=C(CNC(=O)c1cc2ccccc2s1)NC1COCC1=O
InChIKey: GDNXFYJYVVWEAK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 0.72, HBA 5, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOCCC
InChIKey: CGSXOJMKHVTTHQ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 332.57, ALogP 7.56, HBA 1, HBD 0, PSA 9.23, QED 0.2
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC
InChIKey: MVPCVHQDGUGTST-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.55, ALogP 7.17, HBA 1, HBD 0, PSA 9.23, QED 0.22
Compound (SMILES): CC(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: DNSGEZVQKQUAHK-HNNXBMFYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 1.8, HBA 4, HBD 4, PSA 120.52, QED 0.57
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIKey: QOCZOARDHLPYDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.53, ALogP 1.68, HBA 5, HBD 0, PSA 70.89, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1=O
InChIKey: GGNPRFIUKYTFLP-MLCCFXAWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against human Cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 1.41, HBA 5, HBD 2, PSA 93.73, QED 0.78
Compound (SMILES): CCCc1cc(C)cc(N)n1
InChIKey: QGCCHDIBMYPTPX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 150.22, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(NCc4ccccc4)CC3)cc2)cc1
InChIKey: MALRHJHVJCYQHD-PUUKEUDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 6728 nM (pChEMBL 5.170000076293945)
Descriptors: MW 508.64, ALogP 4.44, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): O=C(c1ccc(N=C=S)c2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: CHMJGVWCVXCZLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against brain cannabinoid receptor 1 using [3H]CP-55940 as radioligand at 0.25 nM concentration
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 441.56, ALogP 5.09, HBA 6, HBD 0, PSA 46.83, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO
InChIKey: RRLGEVWMENCJGJ-IRLDBZIGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.56, ALogP 2.61, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): NC1=Nc2ccc(Cl)cc2[C@H]2CCC[C@@H]12
InChIKey: NAIHDBHWQOJVTF-DTWKUNHWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 220.7, ALogP 3.23, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): CCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GGPADGTYHCKBRV-SJORKVTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.47, ALogP 2.52, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): Nc1cc2ccccc2cn1
InChIKey: VYCKDIRCVDCQAE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): Nc1nccc2ccccc12
InChIKey: OSILBMSORKFRTB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC1CC1
InChIKey: JAUXZPBWXNXKFB-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 344.58, ALogP 7.56, HBA 1, HBD 0, PSA 9.23, QED 0.2
Compound (SMILES): CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: XCQGMOCHWXBTKE-INIZCTEOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 2.05, HBA 4, HBD 4, PSA 120.52, QED 0.53
Compound (SMILES): COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NHFLJQCBAJUWAE-XCOQAZTISA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor AMPA 1 in HEK293 cells using [3H]-AMPA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): Nc1ccc(CC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIKey: ACCMQYNBAWCWPP-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 394.26, ALogP 3.24, HBA 4, HBD 4, PSA 104.45, QED 0.6
Compound (SMILES): Cc1cc(N)nc(C(C)C)c1
InChIKey: KWZJHWXZCUMXJX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 150.22, ALogP 2.1, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CCC1(C2=NCCN2)Cc2ccccc2O1
InChIKey: RATZLMXRALDSJW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 52.36 nM (pChEMBL 7.28000020980835)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): COc1cc(N)c(C(=O)NCCN2C[C@@H]3CCc4c(OC)cccc4[C@@H]3C2)cc1OC
InChIKey: RLJXOVFXQJQZMU-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 425.53, ALogP 2.69, HBA 6, HBD 2, PSA 86.05, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(C)C
InChIKey: RBOGOUAWIJCUFT-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 332.57, ALogP 7.56, HBA 1, HBD 0, PSA 9.23, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC4(CC3)OCCCO4)cc2)cc1
InChIKey: WKYNDNVMBNENDU-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 4999 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.56, ALogP 3.42, HBA 6, HBD 2, PSA 111.16, QED 0.63
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)(C)C
InChIKey: GXNKJCGBXLXLTK-HXYYQIRISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 517.76, ALogP 6.46, HBA 5, HBD 3, PSA 100.55, QED 0.14
Compound (SMILES): O=C(NCc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: VOFSYTJPDIFPCK-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.26, ALogP 3.8, HBA 3, HBD 4, PSA 90.46, QED 0.64
Compound (SMILES): CCCCOc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC3C2=O)CC1
InChIKey: XGYUTJDHIDWLGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 442.6, ALogP 2.6, HBA 5, HBD 0, PSA 56.33, QED 0.52
Compound (SMILES): O=C1C2CCCCN2C(=O)CN1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MUPQKMRAHPIVMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 438.49, ALogP 2.44, HBA 4, HBD 0, PSA 47.1, QED 0.71
Compound (SMILES): CCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: KFQYZMVFFVTGGQ-MOPGFXCFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.52, ALogP 3.3, HBA 3, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): NCCCC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
InChIKey: JAWCIDQIHAGIMP-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 1.21, HBA 6, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): CCc1cc(C)cc(N)n1
InChIKey: HOYBUTQLFZKDDU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 136.2, ALogP 1.53, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C)c(C)cc4c3=O)C[C@@H]21
InChIKey: CLIPGTAXZKATAJ-LAUBAEHRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 419.53, ALogP 2.98, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1COCC1=O)c1cc2ccccc2s1
InChIKey: DHIWGUGDCPGVRF-BHWOMJMDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 2.33, HBA 5, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(C)C
InChIKey: JCJKYNUFZROTEZ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 346.6, ALogP 7.8, HBA 1, HBD 0, PSA 9.23, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(C)CC
InChIKey: ZRUKAIKMHYCHDJ-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 346.6, ALogP 7.95, HBA 1, HBD 0, PSA 9.23, QED 0.19
Compound (SMILES): CCOCc1ccc2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: JAGZAPGFACBLGK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 1.42, HBA 5, HBD 1, PSA 46.09, QED 0.9
Compound (SMILES): NC(N)=NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCCNC1=O
InChIKey: AGJLQWICTGRNHX-IAOCYLLQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 854.07, ALogP 1.14, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): NC(N)=NCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCCNC1=O
InChIKey: AGJLQWICTGRNHX-AEYODTTDSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 854.07, ALogP 1.14, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): Cc1cc(N)nc(CCC(C)C)c1
InChIKey: XWMPQKWNGHSDPV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 178.28, ALogP 2.56, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CC(C)C)c1
InChIKey: VMTPVCVORKDABN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 164.25, ALogP 2.17, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CCCNC(=O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIKey: GSKGCFDOBWFZBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 4614 nM (pChEMBL 5.340000152587891)
Descriptors: MW 455.6, ALogP 1.56, HBA 5, HBD 1, PSA 76.2, QED 0.64
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cscc4c3=O)C[C@@H]21
InChIKey: QOFCJVQVURHXTF-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)C(=O)NC1COCC1=O)c1cc2ccccc2s1
InChIKey: ITMNMNPAHWCRGZ-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.44, ALogP 0.98, HBA 7, HBD 2, PSA 102.32, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)Cc1ccccc1
InChIKey: TYZSTOYWGINDKN-CIPGHRLCSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 953.3, ALogP 3.71, HBA 10, HBD 9, PSA 249.95, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PQYLHRMIDUXQOF-XMWWWUAYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1109.4
Compound (SMILES): O=C(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1)N[C@H](CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)Cc1ccccc1
InChIKey: IKZNZGGOHDZCPX-UYVXNYAVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1197.41
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC
InChIKey: VOYSHUSVCAMAQK-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 304.52, ALogP 6.78, HBA 1, HBD 0, PSA 9.23, QED 0.24
Compound (SMILES): CCc1c(C)ccnc1N
InChIKey: WQNNIEFJPGELIO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 136.2, ALogP 1.53, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Nc1cc(C(F)(F)F)ccn1
InChIKey: RWGBXAQMUBGGKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 162.11, ALogP 1.68, HBA 2, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)OC(C)(C)C)cc1OC1CCCC1
InChIKey: FLWHVVRSAYNEGS-VQTJNVASSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.61, ALogP 5.24, HBA 6, HBD 1, PSA 86.33, QED 0.63
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc([N+](=O)[O-])ccc4c3=O)C[C@@H]21
InChIKey: DQSYTGKEJVGVLB-IFXJQAMLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 436.47, ALogP 2.27, HBA 7, HBD 1, PSA 110.47, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C
InChIKey: GSJUDVVVSUJCMF-ZOBUZTSGSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding to phospho-EGFR by ELISA
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 515.46, ALogP -1.81, HBA 7, HBD 7, PSA 240.24, QED 0.15
Compound (SMILES): CCCOC(=O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1
InChIKey: HJZFENSTBGTUCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.56, ALogP 1.6, HBA 6, HBD 0, PSA 73.4, QED 0.57
Compound (SMILES): COc1ccc(CN(CCCOc2cccc(CC(=O)O)c2)CC(c2ccccc2)c2ccccc2)cc1
InChIKey: HSYNLNWVLYRQES-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Ligand-dependent recruitment of steroid receptor co-activator 1 (SRC1) to Liver X receptor-alpha
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509.65, ALogP 6.43, HBA 4, HBD 1, PSA 59, QED 0.2
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NC1COCC1=O)c1cc2ccccc2s1
InChIKey: YKYXUSGXVBHRFY-BHWOMJMDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.53, ALogP 3.05, HBA 5, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccsc4c3=O)C[C@@H]21
InChIKey: CAEZRWQRXPFXAO-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): CCCC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1)c1ccc(CCCCn2ccnc2C)cc1
InChIKey: JTZMIOVZMFHFEC-FIWLBZHQSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Compound was tested for its inhibitory activity against Candida albicans N-Myristoyltransferase (NMT)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 638.9, ALogP 4.28, HBA 7, HBD 5, PSA 151.37, QED 0.13
Compound (SMILES): Cc1nccn1CCCCc1ccc([C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
InChIKey: XSCWSEUDIADRCA-YYXXCONNSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Compound was tested for its inhibitory activity against Candida albicans N-Myristoyltransferase (NMT)
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 610.84, ALogP 3.5, HBA 7, HBD 5, PSA 151.37, QED 0.15
Compound (SMILES): Cc1c(C(=O)c2ccc(N=C=S)c3ccccc23)c2ccccc2n1CCN1CCOCC1
InChIKey: WDWPXUWEUYFBSD-UHFFFAOYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of hormone stimulated Adenylate cyclase activity in N18TG2 membranes.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.58, ALogP 5.4, HBA 6, HBD 0, PSA 46.83, QED 0.22
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)csc4c3=O)C[C@@H]21
InChIKey: YJZIBDJFLKZMFA-WMLDXEAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 411.53, ALogP 2.73, HBA 6, HBD 1, PSA 67.33, QED 0.72
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ncccc4c3=O)C[C@@H]21
InChIKey: ZJHGMJHJDHEYNX-KBXCAEBGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): CN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GWZKTRMPHMGBKC-PQMFPINGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 940.16, ALogP 3.47, HBA 7, HBD 8, PSA 253, QED 0.05
Compound (SMILES): Cc1cc(C)nc(N)c1
InChIKey: BRBUBVKGJRPRRD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2NS(C)(=O)=O)cc1OC1CCCC1
InChIKey: WELPOYTUIVJMOO-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 488.61, ALogP 3.67, HBA 6, HBD 1, PSA 94.17, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)OCCF
InChIKey: DXPTYLHBGODTLP-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 365.53, ALogP 6.44, HBA 2, HBD 1, PSA 38.33, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)OC(C)C
InChIKey: IZTAVISPABGUMJ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 361.57, ALogP 6.88, HBA 2, HBD 1, PSA 38.33, QED 0.25
Compound (SMILES): NC(=O)N(O)CC1CC1
InChIKey: NILVHPAOZCSGPF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 130.15, ALogP 0.17, HBA 2, HBD 2, PSA 66.56, QED 0.41
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)C[C@@H]21
InChIKey: YBNNEESMGJJPKH-IFXJQAMLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 425.92, ALogP 3.01, HBA 5, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: WIYUZYBFCWCCQJ-RFTKNZGOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCCc1ccccn1)NC(=O)C(C)(C)C
InChIKey: SIZKPRRNGMZETB-FUYOQPQUSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 531.78, ALogP 6.5, HBA 5, HBD 3, PSA 100.55, QED 0.13
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C#N)ccc4c3=O)C[C@@H]21
InChIKey: AROSMOXZDJFPHJ-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 416.48, ALogP 2.23, HBA 6, HBD 1, PSA 91.12, QED 0.7
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4nccnc4c3=O)C[C@@H]21
InChIKey: HTYVDYLLKXEKSL-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 9.22 nM (pChEMBL 8.039999961853027)
Descriptors: MW 393.45, ALogP 1.15, HBA 7, HBD 1, PSA 93.11, QED 0.71
Compound (SMILES): Cc1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1
InChIKey: HDPJDKHPINOORI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 370.5, ALogP 1.34, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): CC(Oc1ccc(C(C)N(O)C(N)=O)cc1)c1ccccc1
InChIKey: DREAXZSWINTZQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 300.36, ALogP 3.66, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccccn1)c1ccccc1F
InChIKey: RVUDFUIMYQMAOL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 380.47, ALogP 3.21, HBA 3, HBD 4, PSA 89.48, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCC
InChIKey: ORAVFDRYNHRESX-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 375.6, ALogP 7.27, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NC(C)C
InChIKey: HPJPIGIXISXAAT-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 375.6, ALogP 7.27, HBA 2, HBD 1, PSA 38.33, QED 0.23