lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: OQIKSFAMWBMLCU-NVCPMKERSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 823.96, ALogP -0.22, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): COc1cc(/C=C\c2cccs2)cc(OC)c1
InChIKey: URRYDXXEGGXDQJ-WAYWQWQTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 246.33, ALogP 3.94, HBA 3, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: UIBGOVKOYKPDFL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 230.25, ALogP 0.31, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): O=S(=O)(NO)c1ccc(F)cc1
InChIKey: BLBYFZDCNCBJTH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 191.18, ALogP 0.49, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=S(=O)(Cc1ccccc1)NO
InChIKey: AUBKGBIPPZSEKF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 187.22, ALogP 0.5, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: KTJYZIRNJPDNBW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.11, ALogP 1.72, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=S(=O)(NO)C(Cl)(Cl)Cl
InChIKey: ACUCWGGAKLORQX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.46, ALogP 0.62, HBA 3, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): Nc1nc(O)c2c(ncc3cn(-c4ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc4)cc32)n1
InChIKey: DAWDAGQDTYQILT-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Compound was evaluated for the inhibition of Glycinamide ribonucleotide formyl transferase (GAR) with formyl (6R) tetrahydrofolate as substrate
Measurement: IC50 > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 450.41, ALogP 1.3, HBA 9, HBD 5, PSA 193.55, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NO)c(C)c1
InChIKey: RRPKGUUYTHFUPN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 215.27, ALogP 1.28, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1N
InChIKey: LSHFFFVFHVCTTH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 218.23, ALogP -0.06, HBA 5, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): O=S(=O)(NO)C(F)(F)F
InChIKey: RFJAQRMGTCPTHM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.09, ALogP -0.19, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC21
InChIKey: RQJAUJZEWQYMCU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibition of recombinant human thymidylate synthase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.46, ALogP 0.46, HBA 9, HBD 6, PSA 191, QED 0.34
Compound (SMILES): Cc1c2cnc3nc(N)nc(O)c3c2c(C)n1C
InChIKey: WNAFKDMXNUMRHW-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Compound was evaluated for the inhibition of Glycinamide ribonucleotide formyl transferase (GAR) with formyl (6R) tetrahydrofolate as substrate
Measurement: IC50 > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 243.27, ALogP 1.42, HBA 6, HBD 2, PSA 89.85, QED 0.62
Compound (SMILES): CCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: MFNPKZBKWKGSLK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [gamma-32P]-ATP from Epidermal growth factor receptor in A431 cell-free extracts
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.44, ALogP 3.73, HBA 5, HBD 5, PSA 101.82, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MHPBFBPRVCPAMY-XEXPGFJZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)CCCCNC1=O
InChIKey: XFQWSJOXRAVFGY-YQEGVIHVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 794.96, ALogP 1.3, HBA 7, HBD 9, PSA 268.78, QED 0.06
Compound (SMILES): CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RAPHEYPJGISJNU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 466.43, ALogP 3.49, HBA 4, HBD 2, PSA 86.71, QED 0.21
Compound (SMILES): O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: XSOOLQYDISZIKZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 515.14, ALogP 4.26, HBA 3, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): COc1cc(N(C)CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: LKRXQZIHVMYTOZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.46, ALogP 1.91, HBA 8, HBD 2, PSA 108.75, QED 0.79
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-DUTRBICYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1074.26
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)C2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIKey: QAGNYZNGAOPDDG-RTMHRLLKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.64, ALogP 4.37, HBA 3, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: CDVYEYANHXGLCX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 518.4, ALogP 4.16, HBA 4, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCNC4)C(=O)N12.[Na+]
InChIKey: RZGBEMBTQHROPS-ZDFSRXSCSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory activity against Class B (CCRA) beta-Lactamases
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 304.33, ALogP 0.21, HBA 6, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: XUCSIJVANOTEDW-FFZORDHOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1126.29
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NO)cc1
InChIKey: CPWMZTRXCCYTDM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 316.38, ALogP 0.89, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)NO)cc1
InChIKey: QTXKDSNGGLBSKK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.87, ALogP 2.43, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VDDKIBQLKXMKIW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 458.79, ALogP 3.12, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NCC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SUMSUVXHWGYALM-FGZSBDNFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 818.94, ALogP 0.08, HBA 9, HBD 11, PSA 294.96, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NC2CCC(C(N)=O)N2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: TYVUXYPDLFXRAM-BUHJKCHCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 750.86, ALogP 0.54, HBA 7, HBD 9, PSA 257.49, QED 0.07
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O
InChIKey: HZOTZTANVBDFOF-PBCQUBLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C
InChIKey: ZOBDWFRKFSPCRB-UNMCSNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.48, ALogP 4.16, HBA 5, HBD 1, PSA 54.04, QED 0.87
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2cccc(C)c2C)cc1
InChIKey: UHXUKJPNFOYGKB-OFEZKSIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): NC(=O)[C@H]1CCCCNC(=O)C[C@H](N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VESJJEZSWHFEGA-MOYCDPRRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 919.06, ALogP -0.95, HBA 10, HBD 12, PSA 352.58, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JMFDAPXKXHNPIL-UHBUPIKASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 961.1, ALogP -0.77, HBA 10, HBD 12, PSA 355.66, QED 0.04
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)CCCCNC1=O
InChIKey: QVLFTJGCGVDBFK-LYASGPROSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1074.26
Compound (SMILES): CN(C)c1ncc(C(=O)O)cn1
InChIKey: GQCWZXRVFHICLV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 167.17, ALogP 0.24, HBA 4, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: RVKFQAJIXCZXQY-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against purified human Steroid sulfatase
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.45, ALogP 2.69, HBA 4, HBD 1, PSA 86.46, QED 0.89
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: UPDJOSNZUZGRHX-QHTOAADSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 538.63, ALogP -0.93, HBA 8, HBD 5, PSA 195.22, QED 0.16
Compound (SMILES): CN1CCc2ccc3c(=O)oc4cccc5c4c3c2[C@H]1C5
InChIKey: HJZYUBCMOFCAGG-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards cloned human Dopamine receptor D2A using [3H]- Raclopride as radioligand.
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 277.32, ALogP 3.03, HBA 3, HBD 0, PSA 33.45, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): CC(C)C(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: VSJBIWYXNLUPIE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.28, ALogP 1.19, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: RYXJSAHVNPQLMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of radiolabeled [3H]-Ketanserin ligand binding to 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 284.34, ALogP 2.38, HBA 4, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: YFOGAJAEMHMGIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of radiolabeled [3H]-Ketanserin ligand binding to 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 270.31, ALogP 2.04, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: YXDMIGODCMWMTD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN
InChIKey: ZRQMYQZOHYAIDS-YWEYNIOJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 251.29, ALogP -2.48, HBA 7, HBD 2, PSA 133.43, QED 0.6
Compound (SMILES): NCC(=O)NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: SVJQNXLZZCLVHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 258.3, ALogP -1.01, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: FYYOGLGDZCDBDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.47, ALogP -0.86, HBA 9, HBD 4, PSA 173.24, QED 0.46
Compound (SMILES): CNCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: XHJBAXBHNNDAEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.37, ALogP -2.15, HBA 8, HBD 4, PSA 156.17, QED 0.42
Compound (SMILES): NC(=O)CN1CC[C@@H](N2CC(=O)N3CCC[C@H]3C2=O)C1=O
InChIKey: NLFAWSYFHOAMBH-DTWKUNHWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in presence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 294.31, ALogP -2.09, HBA 4, HBD 1, PSA 104.02, QED 0.64
Compound (SMILES): COCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2C)c2ccccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: YQRLQMPNYPMVOQ-YRHLNFCOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 20560 nM (pChEMBL 4.690000057220459)
Descriptors: MW 636.75, ALogP 5.8, HBA 7, HBD 2, PSA 106.56, QED 0.19
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC(C2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-YXOXRFPUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory activity against radioligand [3H]nisoxetine binding at the norepinephrine transporter
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2cccnc2)CC1.O=C(O)C(F)(F)F
InChIKey: YYQOYWZHGWDOAE-DQEKOVOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): O=C(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: HJAQLIVSMXUHPV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.16, ALogP 0.84, HBA 4, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PPEKRJZEOBNGOP-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 564.5, ALogP 4.9, HBA 5, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: AIGSYHBDFSPBDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 277.73, ALogP 0.15, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: ZUKRISWKQMITIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 261.28, ALogP -0.37, HBA 4, HBD 3, PSA 101.29, QED 0.69
Compound (SMILES): CNCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
InChIKey: PCSLANZLBGQJII-UITAMQMPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 265.32, ALogP -2.22, HBA 7, HBD 2, PSA 119.44, QED 0.64
Compound (SMILES): CNCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: XKZUNPNLIDWALE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 243.29, ALogP -0.51, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): CNCC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: XQPKHJMNVKXCEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 243.29, ALogP -0.51, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](N3C(=O)c4ccccc4CS3(=O)=O)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: RDIMRITYGMALBP-GARJMBETSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.59, ALogP -0.85, HBA 7, HBD 4, PSA 177.2, QED 0.3
Compound (SMILES): CCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: WMMUIXDZXLXJOG-AKSMSUJOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.68, ALogP -0.15, HBA 8, HBD 5, PSA 195.22, QED 0.15
Compound (SMILES): O=S(=O)(NO)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FPJLTHNGOJRXMU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 263.14, ALogP 1.05, HBA 3, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1
InChIKey: MBKXTRZDNQFIJG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 203.22, ALogP 0.36, HBA 4, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: CSAFQHHGNGUQOL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 386.19, ALogP 1.23, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)OC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: LTAGZCYOFQTLMY-AKSMSUJOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 566.68, ALogP -0.16, HBA 8, HBD 5, PSA 195.22, QED 0.15
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: ZDSNOVLUMAMDNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 355.16, ALogP -0.16, HBA 4, HBD 3, PSA 115.28, QED 0.65
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XSBZIZCYSOMMSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 441.49, ALogP -0.85, HBA 7, HBD 5, PSA 190.55, QED 0.35
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(NC(=O)CNC(=O)CN)cc1
InChIKey: WIXIWLDQHOAOLL-UNOMPAQXSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.52, ALogP -2.57, HBA 10, HBD 4, PSA 208.7, QED 0.34
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as reduction of cortisone to cortisol conversion by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl
InChIKey: UTOKQYCFEAMQLH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.63, ALogP 0.92, HBA 5, HBD 2, PSA 109.54, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NO
InChIKey: CDRGZNIXJYUKQP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: MYFOQMDKPWDPGC-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against purified human Steroid sulfatase
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 462.96, ALogP 3.52, HBA 5, HBD 1, PSA 92.78, QED 0.69
Compound (SMILES): CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: AUIKJLRMPLDORG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 334.22, ALogP 0.55, HBA 4, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): C=CCN/C(S)=N/C=C1C(=O)NC(=O)NC1=O
InChIKey: NYMBNSWXYHDBHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.27, ALogP -0.7, HBA 4, HBD 4, PSA 99.66, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)c2cc[nH]c2[nH]1
InChIKey: HASUWNAFLUMMFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase by spectrophotometry
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 151.12, ALogP -0.46, HBA 2, HBD 3, PSA 81.51, QED 0.48
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: MHRHCTJSXLABTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 308.16, ALogP -0.01, HBA 4, HBD 3, PSA 115.28, QED 0.73
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: ZHENEPVPETWBJM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: JYSICDMWNXGPIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 263.71, ALogP -0.12, HBA 4, HBD 3, PSA 115.28, QED 0.71
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: XEGPEHSCCFHDOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 247.25, ALogP -0.63, HBA 4, HBD 3, PSA 115.28, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(=O)NO)cc1
InChIKey: VKUYLANQOAKALN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 406.5, ALogP 2.81, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CNCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: NYSOOVCOJSJHEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 391.26, ALogP -0.55, HBA 6, HBD 4, PSA 161.45, QED 0.53
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]
InChIKey: LTNZEXKYNRNOGT-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: GBQQHIUTXSUOPE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 462.29, ALogP 2.75, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: HNXQLWUITFQYPE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 410.32, ALogP 2.08, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): O=C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: WWQRPJINVFSPDF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 320.19, ALogP 0.17, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: JMWQBPRIANCZRQ-MLWJCNIFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.62, ALogP 5.03, HBA 6, HBD 2, PSA 97.33, QED 0.4
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3C(=O)OCC3CCCCC3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: YXQZXQSRWDPFNF-ZKCYSUMQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 620.77, ALogP 1.02, HBA 8, HBD 5, PSA 195.22, QED 0.14
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccn2)CC1.O=C(O)C(F)(F)F
InChIKey: BOLVJJYVTUHNSA-SFWLTDRLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCOC4)C(=O)N12.[Na+]
InChIKey: KQYPOKARFSWFMK-ZDFSRXSCSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory activity against Class B (CCRA) beta-Lactamases
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 305.32, ALogP 0.64, HBA 6, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCC4)C(=O)N12.[Na+]
InChIKey: QBQILPJCXWICHS-UHMJSIGJSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory activity against Class B (CCRA) beta-Lactamases
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 289.32, ALogP 1.05, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): CN1CCN(c2cnc3ccccc3n2)CC1
InChIKey: HNDAZSYDBSRFST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 228.3, ALogP 1.38, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Cc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C.O=C(O)C(F)(F)F
InChIKey: XFYMRWMMLZQVPZ-UEQHJPEQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 77360 nM (pChEMBL 4.110000133514404)
Descriptors: MW 664.8, ALogP 6.58, HBA 7, HBD 2, PSA 106.56, QED 0.15
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: VLTOUUSTKONGKC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 504.37, ALogP 3.77, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+]
InChIKey: UUHONPDSVIOGSW-VLJQJHLTSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory activity against Class B (CCRA) beta-Lactamases
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.41, ALogP 2.11, HBA 6, HBD 1, PSA 74.91, QED 0.67
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GKUMCOCKSWWEHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 229.26, ALogP -0.77, HBA 4, HBD 3, PSA 115.28, QED 0.63
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: VGEDCJDLVOFDTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.43, ALogP -1.45, HBA 9, HBD 4, PSA 160.71, QED 0.43
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: WKGLFFKVKWUZCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 344.37, ALogP -1.12, HBA 8, HBD 4, PSA 151.48, QED 0.54
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OVUDYFYBFRSPBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 343.39, ALogP -1.04, HBA 7, HBD 4, PSA 157.27, QED 0.54
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3C(=O)O)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: LNWHCQIBUGLWEK-GARJMBETSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 524.6, ALogP -1.02, HBA 7, HBD 6, PSA 206.22, QED 0.18
Compound (SMILES): CCCCCCCCCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: YNAGNRWBZODNEK-IXZMASDBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 664.87, ALogP 2.58, HBA 8, HBD 5, PSA 195.22, QED 0.07
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XFNJKSWXHKYCFN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 452.4, ALogP 3.1, HBA 4, HBD 2, PSA 86.71, QED 0.22
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(N)cc1
InChIKey: BKCXBMXTXLGZCV-JYRVWZFOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.42, ALogP -1, HBA 8, HBD 2, PSA 150.5, QED 0.68
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: QVUPHJWCQZFWRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.49, ALogP -0.85, HBA 7, HBD 5, PSA 190.55, QED 0.35
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: KIWPJHIKZMFDNK-CQDXOTJKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.6, ALogP 3.83, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12
InChIKey: HQPKDNPCULLZOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Dihydrofolate reductase from Mycobacterium avium (Mycobacterium avium)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc(O)cc1
InChIKey: OFHKDLYFKPBXER-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed on HEK293 cells using [125I]I-AB-MECA
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 348.39, ALogP 2.8, HBA 7, HBD 3, PSA 135.4, QED 0.62
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: PDRGTQJDCURYCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Dihydrofolate reductase from Mycobacterium avium (Mycobacterium avium)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: FHGCNTCLPBNZQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Dihydrofolate reductase from Mycobacterium avium (Mycobacterium avium)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): CC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: STWCTQDLUUVJMC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.27, ALogP 2.25, HBA 4, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NTWVQPHTOUKMDI-YFKPBYRVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): NCC(=O)NCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: NRCMFZQPVYGEKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.84, ALogP -2.35, HBA 7, HBD 5, PSA 204.54, QED 0.35
Compound (SMILES): NCC(=O)NCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: NFGGAIZJSZLPOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 434.28, ALogP -1.7, HBA 7, HBD 5, PSA 204.54, QED 0.35
Compound (SMILES): COc1cccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)c1
InChIKey: MDNFSVVHVIXDDI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed on HEK293 cells using [125I]I-AB-MECA
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 362.42, ALogP 3.1, HBA 7, HBD 2, PSA 124.4, QED 0.67
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: YTDKLNFVUZEWBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.21, ALogP -1.05, HBA 5, HBD 4, PSA 144.38, QED 0.46
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: MVXZAZWSOHXEFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.21, ALogP -0.89, HBA 5, HBD 4, PSA 144.38, QED 0.54
Compound (SMILES): CC(C)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: JCUTWTFOYUXMPS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.25, ALogP 1.86, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: DUCBSHDQTBWWLC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 510.76, ALogP 3.79, HBA 4, HBD 2, PSA 86.71, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1
InChIKey: HLJHTDAQDAFOFS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.42, ALogP 1.69, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): O=S(=O)(NO)c1ccc(Br)cc1
InChIKey: PORUPJYSNWMWCH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 252.09, ALogP 1.12, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COc1ccccc1Sc1[nH]c2nc(N)nc(N)c2c1C
InChIKey: WRYKYFPFYKSJNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Dihydrofolate reductase from Mycobacterium avium (Mycobacterium avium)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69