lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)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: BFGNFBFKLUVDAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 676.35, ALogP 3.33, HBA 7, HBD 1, PSA 124.48, QED 0.4
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: ANWMJUPMEWGUTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.35, ALogP 3.08, HBA 7, HBD 1, PSA 116.42, QED 0.47
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: MBHOBWXKVAOSNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.37, ALogP 3.11, HBA 6, HBD 2, PSA 119.22, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)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)cc1
InChIKey: HYUFJNMGKWPGDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 682.37, ALogP 4.76, HBA 4, HBD 2, PSA 106.33, QED 0.31
Compound (SMILES): CC(C)CCNC(=O)C(=O)[C@H](N)CC(C)C
InChIKey: UMFZPDYJEBDCBD-SNVBAGLBSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A4
Assay: Compound was tested for binding affinity towards arginyl aminopeptidase
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 228.34, ALogP 1.09, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZHLANTZRDCBWFM-AWEZNQCLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.51, ALogP -0.22, HBA 8, HBD 2, PSA 139.31, QED 0.49
Compound (SMILES): CC1(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Br)cc2)CCCS1(=O)=O
InChIKey: RMKNDVDQYWXAON-LBPRGKRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.35, ALogP 0.91, HBA 6, HBD 2, PSA 120.85, QED 0.52
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(=O)NO
InChIKey: XSWDEIOVOAQSMZ-LBPRGKRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.35, ALogP 2.23, HBA 5, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)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: HRABVSOIJXZING-ASLGVYRUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 640.3, ALogP 3.57, HBA 6, HBD 1, PSA 107.41, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIKey: IFAUOLDRNQOJTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 521.45, ALogP 3.08, HBA 5, HBD 3, PSA 135.43, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1
InChIKey: YCCBTSYVUIATLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 400.71, ALogP 2.94, HBA 3, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CQRAUIRVDKNRIO-ZDUSSCGKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 406.48, ALogP 0.16, HBA 7, HBD 2, PSA 130.08, QED 0.54
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: VCUJZXCWHYPIIH-SFHVURJKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.55, ALogP 3.27, HBA 5, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: GAQJSKIBXSLAJK-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 437.54, ALogP 2.65, HBA 7, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: IBRCQOLHLBIVAH-AWEZNQCLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 404.51, ALogP 1.1, HBA 7, HBD 2, PSA 105.17, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)CS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AHBFOOOWLVWQFO-MFKMUULPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 422.48, ALogP -0.87, HBA 8, HBD 3, PSA 150.31, QED 0.42
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)NO
InChIKey: TUSYEXLVYIINDP-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.57, ALogP 2.59, HBA 7, HBD 2, PSA 99.6, QED 0.57
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc2ccccc2c1
InChIKey: HOUIERONDBLBSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: The inhibitory concentration of compound was evaluated on Escherichia coli Thymidylate synthase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 322.39, ALogP 3.86, HBA 5, HBD 3, PSA 87.82, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)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)c(Cl)c1Cl
InChIKey: XTGBXTLEGDPJOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 766.24, ALogP 5.24, HBA 5, HBD 3, PSA 149.42, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-ZDUSSCGKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: XJJLQSAMJQRNHA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.38, ALogP 1.04, HBA 9, HBD 2, PSA 143.31, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SICMOTJZRKLQIY-QGMWFEEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]DPDPE as radioligand
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1388.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SICMOTJZRKLQIY-KXGMHOHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]DPDPE as radioligand
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1388.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)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)c(Cl)c1
InChIKey: AWLJGKUUZKYZIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 652.71, ALogP 5.94, HBA 3, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): COc1ccc(Sc2c(C)[nH]c3nc(N)nc(O)c23)cc1OC
InChIKey: AGHPTCSNQQLEIQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: The inhibitory concentration of compound was evaluated on Escherichia coli Thymidylate synthase
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.39, ALogP 2.72, HBA 7, HBD 3, PSA 106.28, QED 0.67
Compound (SMILES): COc1ccc(N(C)c2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: FSHSYLTWZAFRLK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 296.33, ALogP 1.97, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): COc1ccc(Nc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: QSLUSPPDJFCXMB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccccc1
InChIKey: VWYPIOVWHNNYFB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: The inhibitory concentration of compound was evaluated on Escherichia coli Thymidylate synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.33, ALogP 2.71, HBA 5, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)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)c1
InChIKey: IJQUBJNCAXIFSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 618.26, ALogP 5.28, HBA 3, HBD 2, PSA 89.26, QED 0.37
Compound (SMILES): CCP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: YZFLYZZCBREZPZ-NURRVULESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin. value in parentheses indicate no. of determinations
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 619.78, ALogP 5.15, HBA 6, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-SFMDGOMNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound measured for half-maximal inhibition of specific binding of [125I]-Bolton Hunter CCK-26-33 to CCK-A receptor in the rat pancreas.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C(N)=O)O2)C(C)=CC(C)(C)N3
InChIKey: NAJLTATXAXTVKB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 3.89, HBA 4, HBD 2, PSA 73.58, QED 0.86
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(C)=O)c2c1
InChIKey: ACRFALLEPRLOAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C (VSV) receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 273.33, ALogP 2.06, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(=O)O)O2)C(C)=CC(C)(C)N3
InChIKey: HXGINZRMCUIHOF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.43, ALogP 4.88, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): CC[C@@H]1CC2C[C@@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13
InChIKey: RAUCDOKTMDOIPF-NYRFGNLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: relative affinity against Dopamine receptor D2 in striatum using [3H]YM-09151-2 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.63, HBA 2, HBD 2, PSA 39.26, QED 0.84
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc([N+](=O)[O-])c2)C1
InChIKey: KUJMJVJTQWVBSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: relative affinity against Dopamine receptor D2 in striatum using [3H]YM-09151-2 as radioligand
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.46, ALogP 4.82, HBA 4, HBD 0, PSA 46.38, QED 0.5
Compound (SMILES): CN(C)CCN1CCc2ccccc21
InChIKey: BNAWSOWKSSIPGW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 6462 nM (pChEMBL 5.190000057220459)
Descriptors: MW 190.29, ALogP 1.61, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): C#CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: LTVDMZKEGDEQLE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.44, ALogP 5.43, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): COc1ccc2c(CCN)c[nH]c2c1
InChIKey: VOCGEKMEZOPDFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 2443 nM (pChEMBL 5.610000133514404)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): COc1cccc2[nH]cc(CCN)c12
InChIKey: WMBARRJMPVVQEZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: IC50 = 4114 nM (pChEMBL 5.389999866485596)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): C=CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HCASQQRVVZESNK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: HJSQTFAEDKLUPO-PDDZESAZSA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for the inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor in pancreatic membranes of guinea-pig
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1092.24
Compound (SMILES): CC1=C(Sc2ccncc2)C2C(=O)NC(N)=NC2N1
InChIKey: DRUJUIJESUAWRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydro folate reductase from Lactobacillus casei
Measurement: IC50 > 69000 nM (pChEMBL 4.160999774932861)
Descriptors: MW 275.34, ALogP 0.4, HBA 6, HBD 3, PSA 92.4, QED 0.73
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: SWPXTIFAGIZWNX-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S (cat S) expressed in baculovirus
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 411.51, ALogP 3.49, HBA 3, HBD 2, PSA 81.99, QED 0.56
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CCO)O2)C(C)=CC(C)(C)N3
InChIKey: FYMNMBTVULTQNM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.45, ALogP 4.79, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VSGUEKZRMJVQOH-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 239.23, ALogP -1.56, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccccc3)ccc2n1
InChIKey: LKOOXGFMGXIJFK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 252.28, ALogP 1.93, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): C/C=C\C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UPXAYCYCDXAKMG-VURMDHGXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: HETSSARHFAGODR-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CNC(=O)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: OKQVQYKHHUXADN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.47, ALogP 4.54, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): COc1cc2occc2c2oc(=O)ccc12
InChIKey: AJSPSRWWZBBIOR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Platelet glycoprotein IIb/Platelet glycoprotein IIIa binding in unactivated human platelets
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): O=CN(O)CCCCCNC(=O)c1ccccc1
InChIKey: XZVIJIAWKVHBTR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 250.3, ALogP 1.43, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): C/C=C/C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UPXAYCYCDXAKMG-SOFGYWHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1ccc2ccccc2c1
InChIKey: JIACGEDCCCGABH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 328.41, ALogP 3.97, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=CN(O)CCCCCNC(=O)CCc1ccccc1
InChIKey: VLVWOOARVSTVJJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 278.35, ALogP 1.75, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: GWHOLYNFWRVFLD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.5, ALogP 4.88, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1cccc2ccccc12
InChIKey: WHPUZVCVKWWYDW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 328.41, ALogP 3.97, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc(Br)c2)C1
InChIKey: AZJLNNJMUCJPAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: relative affinity against Dopamine receptor D2 in striatum using [3H]YM-09151-2 as radioligand
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 386.36, ALogP 5.67, HBA 2, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-IFMALSPDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1CCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: JIGSXDRQEJZDLK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 375.51, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C)O2)C(C)=CC(C)(C)N3
InChIKey: MAFYDXRQMZHRCV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 321.42, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OJCGTUCBGQEMMX-AWCRTANDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity evaluated at melanocortin 5 receptor (MC5R) of mouse HEK293 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 685.79, ALogP -0.63, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(Cc1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: UHLOSEYQXUHVEQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 397.52, ALogP 6.65, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: LONLTTQFSBAAKV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 349.47, ALogP 6.06, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: VIFBLAKPQHTSPL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 389.54, ALogP 6.98, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CXCNKUDUMXKAFZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 335.45, ALogP 5.81, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QXQAFIAKTXDYFI-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 337.38, ALogP 2.16, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: MVVPIAAVGAWJNQ-DOFZRALJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.64, ALogP 6.9, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccccc2)C1
InChIKey: QSIVEZLJXIOJFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: relative affinity against Dopamine receptor D2 in striatum using [3H]YM-09151-2 as radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.46, ALogP 4.91, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to activated human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UUABPOTWOAIFHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: relative affinity against Dopamine receptor D2 in striatum using [3H]YM-09151-2 as radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.35, ALogP 6.22, HBA 2, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-IRLDBZIGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): O=CN(O)CCCCCNC(=O)c1ccc2ccccc2c1
InChIKey: XJJOWJIZRQKXPU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 300.36, ALogP 2.59, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: NLBSRGTVALONBM-JSOSNVBQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S (cat S) expressed in baculovirus
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 575.67, ALogP 4.78, HBA 5, HBD 3, PSA 128.52, QED 0.21
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](C=O)NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: JTGAZLYCGWWGII-AKQSQHNNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 520.66, ALogP 0.17, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: DWGAKCJFXFNMID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 349.47, ALogP 6.2, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CCCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FPIHUZAABXEZHI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 363.5, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: LUJGLEQFDNFEOE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.5, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: KXKMUXRHSOBPJF-VIHIWDAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.58, ALogP -0.32, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: JXHRRVFVLWWLCI-NRGCRIOASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 479.6, ALogP 0.07, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
InChIKey: VBUUALSHELCWMH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: QAJDBICYDICFCM-GVHKZQBISA-K
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase by TRAP-LIG assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC1CCCN(C(=N)N)C1
InChIKey: HLEXEFPWIXSUIV-WDHNVLQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 550.7, ALogP 0.92, HBA 7, HBD 4, PSA 174.99, QED 0.11
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CCN(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: VCKAFJQJFFMCQM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.52, ALogP 5.35, HBA 4, HBD 1, PSA 33.73, QED 0.78
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)CCO
InChIKey: DZOXWGMUPHVUCW-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.57, ALogP 5.58, HBA 2, HBD 1, PSA 40.54, QED 0.29
Compound (SMILES): O=CN(O)CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1
InChIKey: FBMZZKJWNJGIID-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.54, ALogP 4.38, HBA 6, HBD 3, PSA 124.52, QED 0.1
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: ZQYDKYDSKVGDJP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 359.82, ALogP 3.08, HBA 7, HBD 3, PSA 108.31, QED 0.64
Compound (SMILES): O=CN(O)CCCCCC(C(=O)Nc1cnc2ccccc2c1)C(=O)Nc1cnc2ccccc2c1
InChIKey: LVVLIGYGORJCSS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.54, ALogP 4.38, HBA 6, HBD 3, PSA 124.52, QED 0.1
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCC(C(=N)N)C2O)C1=O
InChIKey: OGPZZSRTWGPAJE-JMDAGXMHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 537.64, ALogP -0.14, HBA 8, HBD 5, PSA 191.98, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IANWDUVTOGACQH-IHDAWQKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of forskolin-stimulated adenylyl cyclase activity by compound in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1414.69
Compound (SMILES): CN(c1ccccc1)c1ccc2nc(N)nc(N)c2n1
InChIKey: DCDJNQRXMBHXRY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 266.31, ALogP 1.96, HBA 6, HBD 2, PSA 93.95, QED 0.74
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(O)cc1
InChIKey: YSOGPKZWDUJRGP-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 409.61, ALogP 7.15, HBA 2, HBD 2, PSA 49.33, QED 0.22
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccc4ccccc4c3)ccc2n1
InChIKey: LAFXRCGOBLGDFM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LDKAYMOIXMVIFD-ISAQAHLWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of forskolin-stimulated adenylyl cyclase activity by compound in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1374.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PCMNBYSOCRMMCE-SUJAYCGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of forskolin-stimulated adenylyl cyclase activity by compound in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1503.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-DFQGMJKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1375.69
Compound (SMILES): O=C(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: WEVJMQOBCRCIPF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4 receptor
Measurement: Ki = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 328.39, ALogP 2.4, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1
InChIKey: ICMIJSRDISNKOC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.28, ALogP 3.41, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2C(=O)NO)cc1
InChIKey: WFVYENBQHIIIQE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 314.36, ALogP 0.74, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSCC2C(=O)NO)cc1
InChIKey: MRZSOAZZNSUPLS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 346.43, ALogP 0.7, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: PZPOCZWOYXDPDG-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 436.56, ALogP 3.26, HBA 6, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSCC2C(=O)NO)cc1
InChIKey: SKVZRQFKXKDXCW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 332.4, ALogP 0.31, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: JGHZXBJPZQXVAB-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 416.57, ALogP 2.65, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Cc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
InChIKey: YTCCTPYUECNUFO-ZDUSSCGKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 437.38, ALogP 2.54, HBA 5, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: XGJAXXYDMLECBQ-HNNXBMFYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.54, ALogP 1.49, HBA 7, HBD 2, PSA 105.17, QED 0.39
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: SEQZHNNPDSVBRC-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 414.59, ALogP 3.2, HBA 5, HBD 2, PSA 86.71, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PCMNBYSOCRMMCE-JAWDQANGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of forskolin-stimulated adenylyl cyclase activity by compound in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1503.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC[C@@]2(C)C(=O)NO)cc1
InChIKey: GFDLNQRSUGRRNQ-AWEZNQCLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 17651 nM (pChEMBL 4.75)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CCCc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: BPNDGQNQHSBNOE-HNNXBMFYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.54, ALogP 2.42, HBA 5, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: NOXYNXIAEWTFQX-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 448.56, ALogP 1.33, HBA 7, HBD 2, PSA 130.08, QED 0.37
Compound (SMILES): COCOC1CSC(C)(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: XXOLBMKULOJKQR-WUJWULDRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.54, ALogP 1.07, HBA 8, HBD 2, PSA 114.4, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZHLANTZRDCBWFM-AWEZNQCLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.51, ALogP -0.22, HBA 8, HBD 2, PSA 139.31, QED 0.49
Compound (SMILES): CC1(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Br)cc2)CCCS1(=O)=O
InChIKey: RMKNDVDQYWXAON-LBPRGKRZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.35, ALogP 0.91, HBA 6, HBD 2, PSA 120.85, QED 0.52
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(=O)NO
InChIKey: XSWDEIOVOAQSMZ-LBPRGKRZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.35, ALogP 2.23, HBA 5, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CQRAUIRVDKNRIO-ZDUSSCGKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 406.48, ALogP 0.16, HBA 7, HBD 2, PSA 130.08, QED 0.54