lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1csc([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1
InChIKey: INQLNSVYIFCUML-YYKMIFDDSA-N
Target: Glutamate dehydrogenase 1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P00366
Assay: In vitro inhibitory activity against bovine liver glutamate dehydrogenase (GDH)
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 669.46, ALogP -2.3, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): CCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: IFUDBXFVLPPKMK-IGEILXOQSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Compounds was tested for its ability to stimulate phospholipase C activity at the P2Y purinoceptor 1 in turkey erythrocyte membranes.
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 578.31, ALogP -0.42, HBA 15, HBD 8, PSA 291.16, QED 0.12
Compound (SMILES): CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: CGWWKSOPMGLBDV-IGEILXOQSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Compounds was tested for its ability to stimulate phospholipase C activity at the P2Y purinoceptor 1 in turkey erythrocyte membranes.
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 595.36, ALogP 0.26, HBA 15, HBD 7, PSA 279.13, QED 0.1
Compound (SMILES): CCCCOc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: XLLTVWKGDJHNSJ-IGEILXOQSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Compounds was tested for its ability to stimulate phospholipase C activity at the P2Y purinoceptor 1 in turkey erythrocyte membranes.
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 579.29, ALogP -0.45, HBA 15, HBD 7, PSA 288.36, QED 0.12
Compound (SMILES): CCCCOc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: OKJYUKSFETYCHL-IGEILXOQSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Compounds was tested for its ability to stimulate phospholipase C activity at the P2Y purinoceptor 1 in turkey erythrocyte membranes.
Measurement: EC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 579.29, ALogP -0.45, HBA 15, HBD 7, PSA 288.36, QED 0.12
Compound (SMILES): CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: DXBWVBZSZZNVDF-IGEILXOQSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Compounds was tested for its ability to stimulate phospholipase C activity at the P2Y purinoceptor 1 in turkey erythrocyte membranes.
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 595.36, ALogP 0.26, HBA 15, HBD 7, PSA 279.13, QED 0.07
Compound (SMILES): CCCCNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: FPSUFPYZWRUSDK-IGEILXOQSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Compounds was tested for its ability to stimulate phospholipase C activity at the P2Y purinoceptor 1 in turkey erythrocyte membranes.
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 578.3, ALogP -0.42, HBA 15, HBD 8, PSA 291.16, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](/C=N/O)[C@H](O)[C@@H]1O
InChIKey: PQUIYLVBEAXSHI-GVCXHVLFSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory potency against recombinant human placental S-Adenosyl-L-homocysteine Hydrolase
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.24, ALogP -1.51, HBA 10, HBD 4, PSA 151.9, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CC5CC4C4OC54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NONUAFMNQOSNMV-OAVAPUNLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Compound was evaluated for the Adenosine A1 receptor agonist potency.
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 375.39, ALogP -0.97, HBA 10, HBD 4, PSA 138.08, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CC5CC4C4OC54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NONUAFMNQOSNMV-QUFABVFXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Compound was evaluated for the Adenosine A1 receptor agonist potency.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.39, ALogP -0.97, HBA 10, HBD 4, PSA 138.08, QED 0.5
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: KHMUPMBEWSCYSG-VWJVIAGJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 549.1
Compound (SMILES): NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
InChIKey: XJLXINKUBYWONI-DQQFMEOOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 743.41, ALogP -3.53, HBA 19, HBD 8, PSA 367.62, QED 0.06
Compound (SMILES): CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VVIHCMASBGERAP-QYVSTXNMSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O18956
Assay: Tested for inhibition of Nucleoside Triphosphate Diphosphohydrolase (NTPDase) from bovine spleen.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 595.36, ALogP 0.26, HBA 15, HBD 7, PSA 279.13, QED 0.1
Compound (SMILES): COCCOCCOCCOC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1
InChIKey: NRZNTGUFHSJBTD-HKOYGPOVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.55, ALogP 3.96, HBA 7, HBD 0, PSA 81.02, QED 0.21
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12
InChIKey: CSMVOZKEWSOFER-RQNOJGIXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [leucyl-3H]nociceptin from human nociceptin opioid receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
InChIKey: ZIAOVIPSKUPPQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 425.75, ALogP 2.65, HBA 7, HBD 1, PSA 105.7, QED 0.69
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1
InChIKey: IVRXNBXKWIJUQB-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 (unknown origin) by radioisotopic assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.43, ALogP 3.51, HBA 5, HBD 1, PSA 86.69, QED 0.6
Compound (SMILES): O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]
InChIKey: LOVMMUBRQUFEAH-UIEAZXIASA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.62, ALogP 3.77, HBA 8, HBD 3, PSA 139.36, QED 0.09
Compound (SMILES): CN1Cc2cc(-c3ccc(N)nn3)ccc2[C@H](c2ccc3ccccc3c2)C1
InChIKey: VCIBGDSRPUOBOG-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 366.47, ALogP 4.46, HBA 4, HBD 1, PSA 55.04, QED 0.57
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: ORDHXXHTBUZRCN-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 422.45, ALogP 6.65, HBA 2, HBD 2, PSA 48.91, QED 0.39
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1
InChIKey: GXALXAKNHIROPE-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human his-tagged DGAT1 expressed in Sf9 insect cells using oleoyl-CoA and diolein as substrates incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 455.48, ALogP 6.65, HBA 4, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: QGZYDVAGYRLSKP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 4.13, HBA 6, HBD 3, PSA 107.45, QED 0.24
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChIKey: DDOOFTLHJSMHLN-ZQHRPCGSSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human recombinant CGRP receptor expressed in HEK293 cell membranes incubated for 3 hrs by scintillation counting method
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 549.55, ALogP 3.53, HBA 5, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
InChIKey: GEJDGVNQKABXKG-CFKGEZKQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.58, ALogP 3.56, HBA 6, HBD 1, PSA 74.02, QED 0.68
Compound (SMILES): [11CH3]n1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: CRTCCMARDBQOKA-WGSUCOSMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 8.33 nM (pChEMBL 8.079999923706055)
Descriptors: MW 428.53, ALogP 3.58, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): N#C[C@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: QYOLOWOVJRCOHW-RCPFAERMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.4, ALogP 1.15, HBA 4, HBD 1, PSA 90.43, QED 0.9
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: PZFIDIJKTNDKOV-KWIZKVQNSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Agonists activity was evaluated by release of [Ca2+] release of HEK 293 cells stably transfected with rat-brain P2Y purinoceptor 1 (P2Y1-R)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: UEEFBRHXFDJPTA-KWIZKVQNSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Agonists activity was evaluated by release of [Ca2+] release of HEK 293 cells stably transfected with rat-brain P2Y purinoceptor 1 (P2Y1-R)
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc(N)ccc12
InChIKey: DUCVSNZROIGLNF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-based Assay : A 5′-[32P]-labeled single-stranded DNA oligonucleotide containing a 3′-phosphotyrosine (N14Y) was generated as described by Dexheimer et al. The DNA substrate was then incubated with 5 pM recombinant Tdp1 in the absence or presence of inhibitor for 15 min at room temperature in a buffer containing 50 mM Tris HCl, pH 7.5, 80 mM KCl, 2 mM EDTA, 1 mM DTT, 40 μg/ml BSA and 0.01% Tween-20. Reactions were terminated by the addition of 1 volume of gel loading buffer [99.5% (v/v) formamide, 5 mM EDTA, 0.01% (w/v) xylene cyanol, and 0.01% (w/v) bromophenol blue]. Samples were subjected to a 16% denaturing PAGE and gels were exposed after drying to a Phosphorlmager screen (GE Healthcare). Gel images were scanned using a Typhoon 8600 (GE Healthcare) and densitometric analyses were performed using the ImageQuant software (GE Healthcare).
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.39, ALogP 2.15, HBA 6, HBD 2, PSA 100.34, QED 0.55
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC
InChIKey: PHCCFIGNVNPMML-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.61, ALogP 4.04, HBA 5, HBD 1, PSA 60.03, QED 0.49
Compound (SMILES): COc1ccc2c(c1)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN)C2=O
InChIKey: GQXZIEPLEHLFHB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine (N14Y) incubated with 5 pM recombinant Tdp1 in the absence or presence of inhibitor for 15 min at room temperature in a buffer containing 50 mM Tris HCl, pH 7.5, 80 mM KCl, 2 mM EDTA, 1 mM DTT, 40 ug/ml BSA and 0.01% Tween-20. Reactions were terminated by the addition of 1 volume of gel loading buffer [99.5% (v/v) formamide, 5 mM EDTA, 0.01% (w/v) xylene cyanol, and 0.01% (w/v) bromophenol blue]. Samples were subjected to a 16% denaturing PAGE and dried gels were exposed to a PhosphorImager screen (GE Healthcare). Gel images were scanned using a Typhoon 8600 (GE Healthcare) and densitometric analyses were performed using the ImageQuant software (GE Healthcare).Binding experiments were performed as recently described. Briefly, Tdp1 was amine coupled to a CM5 sensor chip (GE Healthcare, Piscataway N.J.).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 379.37, ALogP 2.48, HBA 7, HBD 1, PSA 117.46, QED 0.42
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)C(C)C)ccc1OC
InChIKey: PHCCFIGNVNPMML-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 454.61, ALogP 4.04, HBA 5, HBD 1, PSA 60.03, QED 0.49
Compound (SMILES): NC1CCC2(CCCC2)CC1
InChIKey: QPIGFMXNPDOLDK-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus A/Udorn/72 matrix protein 2 expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 153.27, ALogP 2.45, HBA 1, HBD 1, PSA 26.02, QED 0.57
Compound (SMILES): CN1CC(O)(c2ccc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)OC2CCCCC21
InChIKey: JMXQDJTXESQDMX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.65, ALogP 6.07, HBA 4, HBD 2, PSA 52.93, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: BSPZFJDYQHDZNR-ASPXRTSYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated 1 hr in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: GIAUJOMDUOPYLU-XFCBJTKFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of human recombinant His-tagged cIAP-1 BIR3 domain (250 to 350) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 525.69, ALogP 1.97, HBA 6, HBD 3, PSA 103.01, QED 0.5
Compound (SMILES): COc1ccc(C2(C)CCSC(N)=N2)cc1
InChIKey: VKHSIJFRPDEMHV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21 (DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu fluorogenic peptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 73300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 236.34, ALogP 2.36, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): COc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC
InChIKey: UCJDFFOXXPPGLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylcholine iodide as substrate by Ellman method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.41, ALogP 3.31, HBA 5, HBD 0, PSA 49.28, QED 0.81
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1C
InChIKey: SRARDYUHGVMEQI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 356.54, ALogP 4.44, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: SEALOBQTUQIVGU-QNIJNHAOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.7, ALogP 2.13, HBA 6, HBD 3, PSA 118.21, QED 0.52
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1
InChIKey: JSOSWRYHPGIWGT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 245.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 328.48, ALogP 4.16, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)cc1Cl
InChIKey: WDPPSRUIMSQVFX-YIXHJXPBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): N=C(N)N/N=C/c1cc2ccccc2[nH]1
InChIKey: SLFPJYVFAIGEKQ-AWNIVKPZSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of rat brain microsomes nSMase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 201.23, ALogP 0.98, HBA 2, HBD 4, PSA 90.05, QED 0.33
Compound (SMILES): Cn1nnnc1C(/C=C/[C@H]1C[C@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: VIMMECPCYZXUCI-MIMFYIINSA-N
Target: Hydroxymethylglutaryl-CoA synthase, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17425
Assay: In vitro inhibition of rat liver microsomal HMG-CoA reductase activity
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.43, ALogP 3.07, HBA 7, HBD 1, PSA 90.13, QED 0.49
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C[C@@H]2CCCN2C[C@@]1(O)[C@H]3O
InChIKey: YZJBCQWDGRNRAY-UPOGBMBOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by spectrofluorimetry
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 383.49, ALogP 2.7, HBA 5, HBD 3, PSA 71.96, QED 0.7
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C(F)(F)F)nn(-c2ccccn2)c1-c1ccc(F)cc1.[Na+]
InChIKey: JHXBJZCJRXLNJA-ZRRIJIRJSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.4, ALogP 3.69, HBA 6, HBD 3, PSA 108.47, QED 0.44
Compound (SMILES): CC(C)c1nn(-c2nc3ccccc3s2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: GBDPLSIGKZIIKF-NRFPMOEYSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 495.58, ALogP 5.01, HBA 7, HBD 3, PSA 108.47, QED 0.3
Compound (SMILES): CC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: TVZACJNNVHKXCP-LFXPJKTASA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 440.48, ALogP 3.19, HBA 7, HBD 3, PSA 121.36, QED 0.47
Compound (SMILES): CC(C)c1nn(-c2ccc3ccccc3n2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: AHHKHRLKKVFADS-AJOFXCDPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.55, ALogP 4.95, HBA 6, HBD 3, PSA 108.47, QED 0.31
Compound (SMILES): CC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: PIABXITYZIUXBZ-QKPRLWPNSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.49, ALogP 3.8, HBA 6, HBD 3, PSA 108.47, QED 0.47
Compound (SMILES): CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: ABNXPCBQPDGROH-VRHXWEEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.5, ALogP 4.4, HBA 5, HBD 3, PSA 95.58, QED 0.46
Compound (SMILES): C[C@]12O[C@@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-ATANMQQVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of wild-type JAK2 (unknown origin) expressed in baculovirus expression system using (biotinyl-amino-hexanoyl)EQEDEPEGDYFEWLE-amide as substrate preincubated with substrate for 60 mins followed by compound addition and measured after 20 mins by time-resolve fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O[P@](C)(=O)S)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OPFKWSWJXPDBJS-KTDVSAEISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Binding affinity against estrone sulfatase in breast tumor preparations
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 364.45, ALogP 5.24, HBA 3, HBD 1, PSA 43.37, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@H](C)O
InChIKey: WPKWXHIWEVDVDI-JJSOOWBRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse recombinant SH2 domain of His-tagged full-length STAT3 by surface plasmon resonance assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 873.02, ALogP -2.87, HBA 12, HBD 10, PSA 338.78, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GZKCBPCAESHGIC-IFHRODOVSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1084.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: JZKPZWKHHIHIIM-KUIIPSLPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O3)[C@@H](COP(N)(=O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(N)(=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(N)(=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: ICRNDGKXAGMRQG-XLUKRVOMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin at 37 degC by isothermal titration calorimetry
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 4714.28
Compound (SMILES): O=C1NCCCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RUEVGIQZRMULBN-WCTZXXKLSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested in vivo for its ability to inhibit mouse kidney cytidine deaminase (CDA)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 232.24, ALogP -2.16, HBA 5, HBD 4, PSA 102.26, QED 0.43
Compound (SMILES): O=C1NCCCCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XFBDBFJTEFLACS-FNCVBFRFSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Cytidine Deaminase Inhibition in mouse Kidney
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 246.26, ALogP -1.77, HBA 5, HBD 4, PSA 102.26, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(Cl)s1
InChIKey: RQZRQHNKLHIOQI-VAOFZXAKSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 344.78, ALogP 0.56, HBA 7, HBD 3, PSA 104.55, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(Cl)o1
InChIKey: XMWRRADZWTVZNE-JVUFJMBOSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.71, ALogP 0.09, HBA 7, HBD 3, PSA 117.69, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(Br)o1
InChIKey: SDIRBUIWZUCLRP-JVUFJMBOSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 373.16, ALogP 0.2, HBA 7, HBD 3, PSA 117.69, QED 0.71
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccco1
InChIKey: IWTGFYBALHWJGB-JMJZKYOTSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 294.26, ALogP -0.56, HBA 7, HBD 3, PSA 117.69, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CC(=O)NC[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(N)=O
InChIKey: BLVNYPCNFBTAFL-UTFRMVCXSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 whole extracellular domain after 3 hrs by chemiluminescence assay
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1275.5
Compound (SMILES): COC(=O)[C@H](CC(C)C)/N=C/c1ccc(O)cc1
InChIKey: XNMSFJDFYBQWHU-NCPSJORJSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human macrophage migration inhibitory factor tautomerase (MIF) activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 2.4, HBA 4, HBD 1, PSA 58.89, QED 0.64
Compound (SMILES): COC(=O)[C@H](C)/N=C/c1ccc(O)cc1
InChIKey: MSNMBPDUCZAGAV-OTIXFSKASA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human macrophage migration inhibitory factor tautomerase (MIF) activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.23, ALogP 1.37, HBA 4, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): COC(=O)[C@H](CCO)/N=C/c1ccc(O)cc1
InChIKey: VNMHOIROMQZKRV-ZWSXMNCCSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human macrophage migration inhibitory factor tautomerase (MIF) activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 237.25, ALogP 0.74, HBA 5, HBD 2, PSA 79.12, QED 0.58
Compound (SMILES): CC[C@H](/N=C/c1ccc(O)cc1)C(=O)OC
InChIKey: YHYDAMJJXAHERS-ZWSXMNCCSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human macrophage migration inhibitory factor tautomerase (MIF) activity
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 221.26, ALogP 1.76, HBA 4, HBD 1, PSA 58.89, QED 0.62
Compound (SMILES): COC(=O)[C@H](CCCSC)/N=C/c1ccc(O)cc1
InChIKey: YJUZKCQUHFEPMZ-LERPTODRSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human macrophage migration inhibitory factor tautomerase (MIF) activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 281.38, ALogP 2.5, HBA 5, HBD 1, PSA 58.89, QED 0.47
Compound (SMILES): CN1N=C(N)c2cn([C@H]3C=C[C@@H](CO)O3)c3ncnc1c23
InChIKey: CEUZYQOSYZVMSQ-IONNQARKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was tested in cells acutely infected with HIV-1 RT (reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.3, ALogP -0.05, HBA 8, HBD 2, PSA 101.79, QED 0.75
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1
InChIKey: NLKLXMMOJZHSCB-QVSURHGTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]bremazocine from opioid receptor kappa of guinea pig membrane.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: NLKLXMMOJZHSCB-IVJVFBROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]bremazocine from opioid receptor kappa of guinea pig membrane.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C=CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: NVBQLAIMDONNNW-OWCLPIDISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 0 min.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.45, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): C=CC[C@H]1C(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]21
InChIKey: WQCQPTJPTWXLKJ-QLFBSQMISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for inhibition of thrombin with a pre-incubation time of 15 min.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 2.09, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): C=CC[C@H]1C(=O)N(C(=O)OCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: VZFPSZPDASAREK-IXDOHACOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.42, ALogP 2.96, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): C=CC[C@H]1C(=O)N(CCCCCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: WQIKUCFGGDPBEB-QHAWAJNXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.52, ALogP 4.38, HBA 3, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): C=CC[C@H]1C(=O)N(C(=O)NCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: ZOSUNFULUTUCTA-IXDOHACOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 371.44, ALogP 2.53, HBA 4, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2Cc1ccoc1
InChIKey: HEYXXBUDMDVUNQ-TYPHKJRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]bremazocine from opioid receptor kappa of guinea pig membrane.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 325.45, ALogP 4.49, HBA 3, HBD 1, PSA 36.61, QED 0.9
Compound (SMILES): C=CC[C@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: PHAYEXZAKQRIHL-IXDOHACOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 342.39, ALogP 2.35, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): C=CC[C@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: DXUCJEXJRJNYHI-DSNGMDLFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 490.58, ALogP 4.34, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): C=CC[C@H]1C(=O)N(C=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: SVIKDWFCKHXZPU-OWCLPIDISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 328.37, ALogP 1.96, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc(CCN)cc1Br)[C@@H]2O
InChIKey: HXZJJMWWLXYLEN-ICSRJNTNSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 719.02, ALogP 3.56, HBA 8, HBD 3, PSA 124.63, QED 0.35
Compound (SMILES): COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc(C(O)CN)cc1Br)[C@@H]2O
InChIKey: UAXHDVNKHYRWNX-ZACQIXQRSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 735.02, ALogP 3.05, HBA 9, HBD 4, PSA 144.86, QED 0.3
Compound (SMILES): C=C(C)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YCROGUSKMZMJOQ-VFIKJXHLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1141.39
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNCc2ccccn2)cc1)c1cccc2ccccc12
InChIKey: UYMDKKVILQGGBT-ZTOMLWHTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 551.7, ALogP 3.76, HBA 5, HBD 6, PSA 145.02, QED 0.08
Compound (SMILES): CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2
InChIKey: NNTPEWZUKRSTMM-PERKMCGGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 616.76, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: CWJXTOIDFOBOKQ-MSTNRKCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 616.76, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6c(Br)nc7c(N)ncnc76)[C@H](O)[C@@H]5OP(=O)(O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: IBESMIYKZNLCLL-FRRZBBAVSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Bos taurus
UniProt: P19217
Assay: Inhibition of bovine estrogen sulfotransferase by the compound
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 838.44, ALogP 3.65, HBA 15, HBD 6, PSA 285.2, QED 0.13
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(=O)C(=O)OCC#CCO)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(=O)OCC#CCO)[C@@](C)(COC(=O)C(=O)OCC#CCO)[C@@H]5CC[C@]43C)C12.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: LMQRYTWMLALHHC-FIPMONBBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 879.01, ALogP 3.24, HBA 15, HBD 3, PSA 218.49, QED 0.1
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2=O
InChIKey: VNQXSTWCDUXYEZ-LHLIQPBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 166.22, ALogP 1.58, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](CO[PH](=O)[O-])O[C@H]1n1c[n+](Cc2ccccccccc2)c2c(=O)[nH]c([NH-])nc21.[Na+]
InChIKey: RQYULTNNNNQWPW-MDWXHPAZSA-M
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibitory concentration against 7-methyl-GTP binding to eukaryotic translation initiation factor 4E
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 573.59, ALogP 2.02, HBA 10, HBD 2, PSA 157.63, QED 0.27
Compound (SMILES): CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](CO[PH](=O)[O-])O[C@H]1n1c[n+](Cc2ccccc2)c2c(=O)[nH]c([NH-])nc21.[Na+]
InChIKey: CVDHZVFYPQRHQE-PTDFHQROSA-M
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibitory concentration against 7-methyl-GTP binding to eukaryotic translation initiation factor 4E
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 521.51, ALogP 0.89, HBA 10, HBD 2, PSA 157.63, QED 0.29
Compound (SMILES): C[n+]1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c2nc([NH-])[nH]c(=O)c21.[Na+].[Na+].[Na+].[Na+]
InChIKey: ICYLHTDJVWTACX-YYWCTZDQSA-J
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibitory concentration against 7-methyl-GTP binding to eukaryotic translation initiation factor 4E
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 521.21, ALogP -2.51, HBA 13, HBD 6, PSA 272.69, QED 0.15
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: VKBTYOLWPAQPQN-RTWAWAEBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 439.54, ALogP 2.45, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1C=CC(=O)O1
InChIKey: USMLAOXPTZITDG-IQRRUJBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]bremazocine from opioid receptor kappa of guinea pig membrane.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 313.4, ALogP 2.4, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1CCC(=O)O1
InChIKey: HHASRPPPJAXSNL-IQRRUJBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]bremazocine from opioid receptor kappa of guinea pig membrane.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.41, ALogP 2.62, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C=C1C[C@@H](CN2CC[C@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)OC1=O
InChIKey: FXAWKCNYVHSHJZ-RPXPFHRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]bremazocine from opioid receptor kappa of guinea pig membrane.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.42, ALogP 2.79, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1C=CC(=O)O1
InChIKey: USMLAOXPTZITDG-FRXJQCMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]bremazocine from opioid receptor kappa of guinea pig membrane.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 313.4, ALogP 2.4, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCC(=O)O1
InChIKey: HHASRPPPJAXSNL-FRXJQCMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]bremazocine from opioid receptor kappa of guinea pig membrane.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 315.41, ALogP 2.62, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CSCCOCCSSCCOCCSC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@H]6O[C@H](CN)[C@@H](O)C[C@H]6N)[C@@H](N)C[C@H]5N)[C@H](O)[C@@H](N)[C@@H]4O)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
InChIKey: DRKCFEIKVASKQV-HWJHIZAWSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Tested for the ability to bind the HIV-1 RRE-RNA construct by fluorescence anisotropy
Measurement: Kd = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1173.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H](NC(=O)C(F)(F)F)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: KJXJRQCIQKRCIX-HBFSDRIKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for inhibitory activity against recombinant human Calpain 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.52, ALogP 1.73, HBA 5, HBD 2, PSA 112.65, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H](C#N)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: XVWXCCZGFARKAQ-ZJOUEHCJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for inhibitory activity against recombinant human Calpain 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 425.51, ALogP 1.82, HBA 5, HBD 1, PSA 107.34, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H](N=[N+]=[N-])C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: MJCWWRJKJMHIET-HBFSDRIKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for inhibitory activity against recombinant human Calpain 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.51, ALogP 2.36, HBA 5, HBD 1, PSA 132.31, QED 0.29