lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: DUYXXIKSTBHSGJ-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.52, ALogP 3.08, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: AIGBFJAZWRJQLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.45, ALogP 5.1, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): COc1ccc(NCc2c[nH]c3nc(N)nc(O)c23)c(OC)c1
InChIKey: OCKARGBAGXNVTQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.33, ALogP 1.88, HBA 7, HBD 4, PSA 118.31, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OMJRXFOHHLLDFR-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 9289.66 nM (pChEMBL 5.03000020980835)
Descriptors: MW 374.42, ALogP 0.73, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): Cc1cc(C)c(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C)c1
InChIKey: HQGBDPBUDXKYNM-WVSUBDOOSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 416.5, ALogP 1.66, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
InChIKey: MKZSODUGUWEYBW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 408.93, ALogP 4.86, HBA 4, HBD 0, PSA 34.47, QED 0.58
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3
InChIKey: CYPOFYBINIXHML-CPNJWEJPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 377.48, ALogP 4.62, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): c1ccc(C2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: JHLJHQQFPBTTJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]ketanserin. 
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.49, ALogP 5.37, HBA 1, HBD 1, PSA 19.03, QED 0.6
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: IVFMKMCSJZZCKV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity to Angiotensin II receptor, type 2
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 630.69, ALogP 6.32, HBA 8, HBD 1, PSA 112.29, QED 0.23
Compound (SMILES): CCCCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: FZBCCWWEILQSAK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity to Angiotensin II receptor, type 2
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 646.13, ALogP 5.77, HBA 9, HBD 1, PSA 146.2, QED 0.14
Compound (SMILES): Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)COC2
InChIKey: SKICTLZCYREIRF-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 292.24, ALogP 1.62, HBA 7, HBD 6, PSA 130.61, QED 0.41
Compound (SMILES): Clc1cccc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIKey: HPTGNTPIZBKTDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.84, ALogP 2.44, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): Fc1ccc(C#CCOc2nsnc2C23CN4CC2C3C4)cc1
InChIKey: UIDKWOCFUYYLCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.38, ALogP 1.92, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(=O)OCC1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)cc1)C3
InChIKey: KUMJBZOBGCDDHP-BUVRLJJBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.55, ALogP 5.42, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): C[C@H]1CN(Cc2cc3ccccc3o2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RQVQXUSILJLJSD-KSFYIVLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki > 690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 335.45, ALogP 4.94, HBA 3, HBD 1, PSA 36.61, QED 0.74
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cccc(Cl)c2)cc1)C3
InChIKey: FNNDPKKFONPQIL-FYJGNVAPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 421.97, ALogP 5.68, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccsc2)cc1)C3
InChIKey: XWEJMNBDLZBHOW-UDWIEESQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 393.55, ALogP 5.09, HBA 4, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Fc1ccc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: PTKJETUJAPZSQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]ketanserin. 
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.47, ALogP 4.45, HBA 2, HBD 1, PSA 22.27, QED 0.66
Compound (SMILES): COc1ccccc1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: NKPDKJVQROXIIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]ketanserin. 
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.52, ALogP 5.38, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(C(CS)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)CC2
InChIKey: XCGWASPNHHUYHV-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): CSc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VDSMHDIVRBRETF-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.62, ALogP 4.28, HBA 4, HBD 4, PSA 82.19, QED 0.3
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C)s2)cc1)C3
InChIKey: WNGKSXJKUCQJJD-DEDYPNTBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 407.58, ALogP 5.4, HBA 4, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): O=c1c(-c2ccc3ccccc3c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: MGPBSRLNSVZGJT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.52, ALogP 5.35, HBA 3, HBD 0, PSA 25.24, QED 0.46
Compound (SMILES): CC(C)COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: MKTKDKIRZRZPCQ-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.6, ALogP 4.59, HBA 5, HBD 3, PSA 88.69, QED 0.38
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1cc(Cl)c(-c2ccccc2)c(Cl)c1)C3
InChIKey: LLFSEXMGGGLCNZ-YBFXNURJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.41, ALogP 6.34, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCC2CC2)cc1
InChIKey: FANVTDMKSBCCKF-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.58, ALogP 4.34, HBA 5, HBD 3, PSA 88.69, QED 0.39
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)c(Cl)c1)C3
InChIKey: AQWNEEQYGAZQAV-DEDYPNTBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 991 nM (pChEMBL 6)
Descriptors: MW 421.97, ALogP 5.68, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): C[C@H]1CN(C2CCCC(O)(c3ccccc3)C2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: JQHYOROXOLVDNO-FLCPZYIPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.54, ALogP 4.82, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): C[C@H]1CN(C/C=C\c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-CTHQAFISSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CC[C@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-URVUXULASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): COc1ccc(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)cc1
InChIKey: FFTCTZCOJYMKCU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 374.48, ALogP 4.21, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: DITUKRVCAOAEDB-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 50 mM HEPES buffer
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cccs2)cc1)C3
InChIKey: KGCOFZHRWWYETG-CPNJWEJPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.55, ALogP 5.09, HBA 4, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: OWVODENUICXALP-XGPRQJNHSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine beta-lactamase, PC1 (class A) derived from Staphylococcus aureus
Measurement: IC50 = 76530 nM (pChEMBL 4.119999885559082)
Descriptors: MW 347.3, ALogP -1.63, HBA 7, HBD 2, PSA 155.35, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCCCC2)cc1
InChIKey: FFHFOZANIUHLFS-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.64, ALogP 5.27, HBA 5, HBD 3, PSA 88.69, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCC2CCCC2)cc1
InChIKey: WGUXQVXFFLGYRB-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 481.64, ALogP 5.12, HBA 5, HBD 3, PSA 88.69, QED 0.35
Compound (SMILES): Fc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: NSJANYUTRNGXRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]ketanserin. 
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.56, ALogP 6.05, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(N)=O)C2S1(=O)=O.[Na+]
InChIKey: HOSBMXHZNUEJRR-XHIPYOMFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine beta-lactamase, PC1 (class A) derived from Staphylococcus aureus
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.32, ALogP -2.23, HBA 7, HBD 2, PSA 161.14, QED 0.33
Compound (SMILES): Fc1ccc(C2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: NGVLXUDHOKGWPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]ketanserin. 
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 444.57, ALogP 7.11, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): Cc1nc(O)c(N)cc1-c1ccncc1
InChIKey: PODUQVUYRAXKPI-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end residues)/His-tagged INCENP (803 to 918 end residues) expressed in baculovirus expression system using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 201.23, ALogP 1.74, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): COc1cccc2c1CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JOJZGTGQZIECLV-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-n2cccc2)cc1)C3
InChIKey: JMLZRLQBGATUMI-XMHGGMMESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 376.5, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.75
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3
InChIKey: KAHCPUIEHXGFFU-OEAKJJBVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 412.53, ALogP 4.9, HBA 4, HBD 0, PSA 53.33, QED 0.67
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COP(=O)(O)O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: JAHDKNXLWYZKQE-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 50 mM HEPES buffer
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): Fc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: WOQPWODQIGGKJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]ketanserin. 
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 348.47, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): C[C@]1(COC(=O)Cc2ccccc2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: MUJKFWBRSHGIHW-CQJORDFXSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine beta-lactamase, PC1 (class A) derived from Staphylococcus aureus
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 456.48, ALogP 1.06, HBA 7, HBD 1, PSA 130.94, QED 0.39
Compound (SMILES): Nc1nc(O)c2c(CNc3cc(Cl)cc(Cl)c3)c[nH]c2n1
InChIKey: BXABQMLCAOIJKE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 324.17, ALogP 3.16, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): Nc1nc(O)c2c(CNc3cccc(Cl)c3)c[nH]c2n1
InChIKey: QJDFEWNHUYJNFS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 289.73, ALogP 2.51, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C)cc2)cc1)C3
InChIKey: VRRMSKNGCUBGOY-HZHRSRAPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.55, ALogP 5.34, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-LVYUKURTSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCOc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CSKOMJRLLWCZKY-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 452.58, ALogP 3.95, HBA 4, HBD 4, PSA 91.42, QED 0.37
Compound (SMILES): O=c1c(-c2cc(F)ccc2F)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: XFMLKAFLDRDBOZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 4.48, HBA 3, HBD 0, PSA 25.24, QED 0.65
Compound (SMILES): N#Cc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BPQNVNSPWLYVKD-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.53, ALogP 3.43, HBA 4, HBD 4, PSA 105.98, QED 0.43
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(-c3ccccc3)ccc21
InChIKey: FKTYCPRTBQEJFB-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.62, ALogP 5.22, HBA 3, HBD 4, PSA 82.19, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CC[C@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-SJBKTWHCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-ONTIZHBOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): COc1ccc(OC)c(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)c1
InChIKey: HFYIORXUHHAYHO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.51, ALogP 4.22, HBA 5, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2cccnc2)C(=O)Nc2ccccc2)CC1
InChIKey: AIUZDSNPOMYIIA-AWRGLXIESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.6, ALogP 3.64, HBA 5, HBD 3, PSA 80.32, QED 0.52
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(O)ccc21
InChIKey: ZQUSUQSQDVHXNQ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.52, ALogP 3.26, HBA 4, HBD 5, PSA 102.42, QED 0.38
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-SBHAEUEKSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
Compound (SMILES): CCOP(=O)(Cc1ccc(CC(NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)OCc2ccccc2)C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(N)=O)cc1)OCC
InChIKey: HTSNUDFEIYOHOA-RGNFPRNJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 50 mM HEPES buffer
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1020.09
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2)CC1
InChIKey: ZYDVQCXEFCLUHX-WRALFONMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.6, ALogP 4.39, HBA 4, HBD 3, PSA 67.43, QED 0.49
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)Nc2ccccc2)CC1
InChIKey: ACOPFNKHGVPICB-WRALFONMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 475.05, ALogP 4.9, HBA 4, HBD 3, PSA 67.43, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-ZJOUEHCJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(CS)CCCCC1
InChIKey: OPPRSMACRJLYDL-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 334.49, ALogP 2.34, HBA 3, HBD 3, PSA 58.2, QED 0.7
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(CS)CC[C@H](OC)CC1
InChIKey: XVNMMQXJQJFAAW-TXPKVOOTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.51, ALogP 1.97, HBA 4, HBD 3, PSA 67.43, QED 0.65
Compound (SMILES): CCCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)CC1
InChIKey: NHZWCEOFHAJQQT-BBTUJRGHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.57, ALogP 2.75, HBA 4, HBD 3, PSA 67.43, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C(C(CS)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)CC2
InChIKey: HIBPIVPWRILCNY-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 468.58, ALogP 3.57, HBA 5, HBD 4, PSA 100.65, QED 0.36
Compound (SMILES): CCOc1ccc(C[C@H](NC(=O)[C@]2(CS)CC[C@H](OCC)CC2)C(=O)Nc2ccccc2)cc1
InChIKey: RZTMVQXFONBAAD-NLJOTIRTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 484.66, ALogP 4.65, HBA 5, HBD 3, PSA 76.66, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)C(Cc1ccc(CP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: WBEAIUIOEMQBNY-HVHGEKNISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 50 mM HEPES buffer
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 963.99, ALogP 2.55, HBA 10, HBD 10, PSA 309.05, QED 0.04
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)CC1
InChIKey: CHAYRPTYNSHELC-JCYRPKCISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.64, ALogP 3.93, HBA 4, HBD 3, PSA 67.43, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(Cl)cc12
InChIKey: IFNDLWHUYFSXBK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 256.69, ALogP 4.11, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NCc2c[nH]c3nc(N)nc(O)c23)c1
InChIKey: FCUFYNIKWJPINF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 315.33, ALogP 1.88, HBA 7, HBD 4, PSA 118.31, QED 0.57
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIKey: CKSVYVHLZNMXLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli Rosetta2(DE3) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 267.24, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.53
Compound (SMILES): COc1cc(NCc2c[nH]c3nc(N)nc(O)c23)cc(OC)c1
InChIKey: QVARVZLXRYYLIY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 315.33, ALogP 1.88, HBA 7, HBD 4, PSA 118.31, QED 0.57
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)C)CC1
InChIKey: ZSMJLXIIPLPURZ-CNNODRBYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.59, ALogP 3.13, HBA 4, HBD 3, PSA 67.43, QED 0.55
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)CC1
InChIKey: UIMKRFLNNMPCEJ-WRALFONMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.66, ALogP 4.06, HBA 4, HBD 3, PSA 67.43, QED 0.5
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(CS)CC[C@H](C(F)(F)F)CC1
InChIKey: RLWIZPNGKRUYBT-RLFYNMQTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 402.48, ALogP 3.13, HBA 3, HBD 3, PSA 58.2, QED 0.64
Compound (SMILES): Nc1nc(O)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2n1
InChIKey: CPXNAWWJUOPIJB-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against human dihydrofolate reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.41, ALogP 0.91, HBA 8, HBD 7, PSA 203.55, QED 0.26
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)Nc2ccccc2)CC1
InChIKey: PERUGQATUXFFFE-JCYRPKCISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.64, ALogP 4.26, HBA 5, HBD 3, PSA 76.66, QED 0.45
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccccc2)CC1
InChIKey: PDJMPDNEKCDGPE-WRALFONMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.61, ALogP 3.95, HBA 5, HBD 4, PSA 87.66, QED 0.43
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccnc2)CC1
InChIKey: CGYJGYNVEBFJEL-AWRGLXIESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.6, ALogP 3.64, HBA 5, HBD 3, PSA 80.32, QED 0.52
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccn2)CC1
InChIKey: FXNYDEZGSYNFJK-MZLICYQSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.6, ALogP 3.64, HBA 5, HBD 3, PSA 80.32, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-ZVDOUQERSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2cccs2)C(=O)Nc2ccccc2)CC1
InChIKey: YIYARPRQBQBDKN-GREBRCKQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 446.64, ALogP 4.31, HBA 5, HBD 3, PSA 67.43, QED 0.5
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@@H]1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-DYXWJJEUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
Compound (SMILES): CN(C)c1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MRVQIUAKKUQTTP-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 451.59, ALogP 3.62, HBA 4, HBD 4, PSA 85.43, QED 0.39
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)CC1
InChIKey: HTMXRXXRXZBGOT-ABSDTBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.54, ALogP 2.36, HBA 4, HBD 3, PSA 67.43, QED 0.61
Compound (SMILES): COc1cc(NCc2c[nH]c3nc(N)nc(O)c23)cc(OC)c1OC
InChIKey: DYQIZZCCBZKMML-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 345.36, ALogP 1.88, HBA 8, HBD 4, PSA 127.54, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: DWUAAOIZQFTYQP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole in rat striatal membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2=O
InChIKey: ZWPVDHAWHOQDPJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: The compound was tested for the binding affinity against Neuropeptide Y receptor type 2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.51, ALogP 4.23, HBA 6, HBD 2, PSA 87.46, QED 0.43
Compound (SMILES): c1ccc(CNC[C@H]2CCc3ccc4[nH]ccc4c3O2)cc1
InChIKey: AERWLNZHDGJKMO-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 292.38, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QHKXZDFWYMKYHX-UWDQQESISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 524.61, ALogP 5.15, HBA 5, HBD 3, PSA 76.66, QED 0.38
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(N(C)C)cc2)CC1
InChIKey: PNQCADZPOYCSOB-NLJOTIRTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.68, ALogP 4.31, HBA 5, HBD 3, PSA 70.67, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCc4ccccc43)c2)CC1
InChIKey: CBLUNKVNKSMVMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was measured in vivo for its binding affinity at 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 455.6, ALogP 5, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(I)cc1
InChIKey: DAGJHZONMYFRMK-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 523.4, ALogP 3.35, HBA 5, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: FYIDHFRPPMSWNW-FLVLSHQESA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.81, ALogP 3.24, HBA 2, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: CSVPVXZWSSCWON-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 329.83, ALogP 3.15, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): O=C1Cc2c(cccc2OCCNCc2ccccc2)N1
InChIKey: CVWQKEFTSSJDLS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 282.34, ALogP 2.35, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: DYWYWIOQKKRAST-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)cn1
InChIKey: CJYLMYWVSLAUFF-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-2 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 568.44, ALogP 2.64, HBA 7, HBD 4, PSA 126.57, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(I)cc1
InChIKey: JKCIKWIXDFDPQX-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-2 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 553.42, ALogP 3.06, HBA 6, HBD 3, PSA 100.55, QED 0.25
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2
InChIKey: QFMUIHJMDMGJAY-UNMCSNQZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 417.93, ALogP 3.85, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: QICZZHYHFUWNOS-WRALFONMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.05, ALogP 4.9, HBA 4, HBD 3, PSA 67.43, QED 0.45
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2c[nH]c3nc(N)nc(O)c23)c1
InChIKey: ICYHWLGVKBLKBO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 329.36, ALogP 1.9, HBA 7, HBD 3, PSA 109.52, QED 0.66
Compound (SMILES): O=C1Cc2c(OCCNCc3cccs3)ccc(F)c2N1
InChIKey: JRUPYTLRKHUREA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 306.36, ALogP 2.55, HBA 4, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C1Cc2c(OCCNCc3cccc(-c4ccccc4)c3)ccc(F)c2N1
InChIKey: SUNPULXJCJNRPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.43, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: XAYVDLPTLRMFNY-INIZCTEOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.8, ALogP 2.76, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)c1ccccc1
InChIKey: CIHKEEALDXBGPE-HNNXBMFYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 301.77, ALogP 2.84, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): COc1cc(N(C)Cc2c[nH]c3nc(N)nc(O)c23)cc(OC)c1OC
InChIKey: SYEFVJGLOMHTOL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 359.39, ALogP 1.91, HBA 8, HBD 3, PSA 118.75, QED 0.61
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(-c4ccccc4)cc3)ccc(F)c2N1
InChIKey: PLXCESBDIJXCGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.43, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C1Cc2c(OCCNCc3ccccc3)ccc(F)c2N1
InChIKey: OSMFCZGZJMRMAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 300.33, ALogP 2.49, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): COc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: DYRDLGSOGTZXBW-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.85, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: LKABSTSSAOAMPA-SFHVURJKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 359.85, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CC(C)c1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: UKJZJVXQQWGKEN-FQEVSTJZSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 371.91, ALogP 4.28, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1cc(OC)cc(N(C)Cc2c[nH]c3nc(N)nc(O)c23)c1
InChIKey: OCXYEJHNXDBUPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 329.36, ALogP 1.9, HBA 7, HBD 3, PSA 109.52, QED 0.66