lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)ccc1Cl
InChIKey: RDAHCVFNCYBCEH-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 334.76, ALogP 1.96, HBA 6, HBD 3, PSA 99.74, QED 0.79
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)ccc1F
InChIKey: NOOSDRJNHUERME-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 318.31, ALogP 1.45, HBA 6, HBD 3, PSA 99.74, QED 0.79
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cccc(C(=N)N)c1
InChIKey: ZYEGYALIAWTIJE-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 531.41, ALogP 4.39, HBA 4, HBD 4, PSA 139.13, QED 0.21
Compound (SMILES): O=C(NC1CN2CCC1CC2)C(c1ccccc1)c1ccccc1
InChIKey: CZMISADZIAZQLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 320.44, ALogP 3.03, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Nc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIKey: OMXNWLBUJADHID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 306.34, ALogP 1.55, HBA 4, HBD 2, PSA 100.7, QED 0.82
Compound (SMILES): O=C(O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIKey: LWAFTNVIURUPIL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 336.32, ALogP 1.87, HBA 5, HBD 1, PSA 117.82, QED 0.64
Compound (SMILES): O=C(O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIKey: OQMQAQIMIHSBRB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 309.32, ALogP 2.11, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(C(=O)O)cc3)nc2c1=O
InChIKey: LMILITTYMRTXLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 328.33, ALogP 1.58, HBA 5, HBD 3, PSA 120.84, QED 0.66
Compound (SMILES): N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: SMPFVGOGVVEABT-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 606.73, ALogP 4.5, HBA 6, HBD 6, PSA 158.5, QED 0.06
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc2ccccc12
InChIKey: ICIVQQOSHWPWCK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): COc1ccc([C@@H]2CC[C@@H](OCCCn3c(C)nc4cnccc43)O2)cc1OC
InChIKey: KKDADHNDCVRXHS-UGKGYDQZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.48, ALogP 4.04, HBA 7, HBD 0, PSA 67.63, QED 0.53
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](OCCCn3c(C)nc4cnccc43)O2)cc1OC
InChIKey: KKDADHNDCVRXHS-KNQAVFIVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.48, ALogP 4.04, HBA 7, HBD 0, PSA 67.63, QED 0.53
Compound (SMILES): COCCOc1c(OC)cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: CMEHWFUTPGZWDD-BQYQJAHWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.47, ALogP 3.65, HBA 8, HBD 0, PSA 81.68, QED 0.29
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1Cl
InChIKey: CJLUYTOIWIIXFZ-LICLKQGHSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for inhibition of [125I]- AII specific binding to rat mesenteric arteries, expressed as IC50
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 458.97, ALogP 5.4, HBA 5, HBD 2, PSA 92.42, QED 0.4
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(O)ccc3[nH]2)CC1
InChIKey: AHNZDDRXVDLYMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.46, ALogP 3.05, HBA 5, HBD 3, PSA 84.49, QED 0.65
Compound (SMILES): Cc1ccc(CCn2cnc3c2NC=NCC3O)cc1C(=O)O
InChIKey: HDZFSICLLCFSMS-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 314.35, ALogP 1.62, HBA 6, HBD 3, PSA 99.74, QED 0.8
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)cc(-c2cccc(Cl)c2)c1
InChIKey: JSTUSGOKEJOLIJ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 410.86, ALogP 3.63, HBA 6, HBD 3, PSA 99.74, QED 0.6
Compound (SMILES): CN(C)Cc1nc(-c2cn(C)c3ccccc23)no1
InChIKey: QSJAUJMEJZCQQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.31, ALogP 2.29, HBA 5, HBD 0, PSA 47.09, QED 0.72
Compound (SMILES): COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIKey: XJVMWSBOCNRPNF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 321.35, ALogP 1.98, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: IXRGQPNGUCFHMV-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 319.37, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2SC1.[Na+].[Na+]
InChIKey: LSXKEDJGJFPNSA-AHSLQULLSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.29, ALogP -0.19, HBA 6, HBD 2, PSA 121.21, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: WCDQNOJBPPWZNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): OC1CN=CNc2c1ncn2CCCCCc1nnn[nH]1
InChIKey: GKPQNAANOGZWGV-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 290.33, ALogP 0.3, HBA 8, HBD 3, PSA 116.9, QED 0.66
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)O)cc3)c(C)cc2n1
InChIKey: UDYGDMYKZKTEBC-UPVQGACJSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 609.64, ALogP 2.33, HBA 9, HBD 5, PSA 210.56, QED 0.18
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)c1ccccc1
InChIKey: HPKYTRFCSRXETB-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 342.4, ALogP 2.41, HBA 6, HBD 3, PSA 99.74, QED 0.67
Compound (SMILES): CCOC(=O)C(CCCCn1cnc2c1NC=NCC2O)c1ccccc1
InChIKey: SFSXDAXQZZUSLZ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 370.45, ALogP 2.89, HBA 7, HBD 2, PSA 88.74, QED 0.55
Compound (SMILES): COC(=O)/C(=C/c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: JEKHBKFOVQCPRN-XSFVSMFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa was determined
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.53, ALogP 2.48, HBA 6, HBD 4, PSA 165.43, QED 0.1
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1O
InChIKey: PWMNZOGVWNVWID-SFQUDFHCSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.51, ALogP 4.75, HBA 5, HBD 2, PSA 75.35, QED 0.51
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(C=O)cc3[nH]2)CC1
InChIKey: UZTKGCXQSQAXHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.48, ALogP 3.16, HBA 5, HBD 2, PSA 81.33, QED 0.65
Compound (SMILES): CC(C)C[C@H](N)CS
InChIKey: GXEDNWSUKCJLLB-LURJTMIESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 133.26, ALogP 1.29, HBA 2, HBD 2, PSA 26.02, QED 0.56
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccccc2)c2ccccc21
InChIKey: NVXPZMLRGBVYQV-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@H]2Cc2ccc(F)c(F)c2)c1
InChIKey: JOOIRGLUJVFIDO-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 678.69, ALogP 5.05, HBA 6, HBD 6, PSA 158.5, QED 0.04
Compound (SMILES): N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@H](Cc3ccc(F)cc3)[C@H](O)[C@H]2CCc2ccc(F)cc2)c1
InChIKey: GEHHNRDORULTOP-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 576.65, ALogP 6.12, HBA 4, HBD 1, PSA 91.36, QED 0.26
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(I)cc3)[nH]c2n(CCC)c1=O
InChIKey: VLLKJIKOSLBVIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 438.27, ALogP 2.98, HBA 5, HBD 1, PSA 72.68, QED 0.62
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(-c3ccc(Br)cc3)nc2c1=O
InChIKey: MZKFWENNHZOFBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 345.16, ALogP 1.48, HBA 4, HBD 2, PSA 83.54, QED 0.69
Compound (SMILES): O=C(O)CCNC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: CMHAGDRBKHHGLD-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): CN(C(=O)C(CC(=O)NO)Cc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIKey: GHDOLEQBVCTJMN-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.43, ALogP 1.9, HBA 4, HBD 3, PSA 106.94, QED 0.45
Compound (SMILES): COc1ccc(C2CCC(OCCCn3c(C)nc4cnccc43)O2)cc1OC
InChIKey: KKDADHNDCVRXHS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.48, ALogP 4.04, HBA 7, HBD 0, PSA 67.63, QED 0.53
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(C3CCCC3)nc2c1=O
InChIKey: CUGZRZZLABJZOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 262.31, ALogP 1.48, HBA 4, HBD 2, PSA 83.54, QED 0.88
Compound (SMILES): COc1ccc(C2CCN(C(=O)Oc3ccccc3)C2)cc1OC1CCCC1
InChIKey: HQIGFJJLZSBJPU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 381.47, ALogP 5, HBA 4, HBD 0, PSA 48, QED 0.73
Compound (SMILES): CSCC[C@H](N)CS
InChIKey: NSPBTQHSHXESOT-YFKPBYRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 151.3, ALogP 1, HBA 3, HBD 2, PSA 26.02, QED 0.59
Compound (SMILES): COC(=O)c1cccc(CCn2cnc3c2NC=NCC3O)c1
InChIKey: JZBUQDGRPCWEEG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 314.35, ALogP 1.4, HBA 7, HBD 2, PSA 88.74, QED 0.83
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: MKSRSZKGUKRVLK-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.37, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1
InChIKey: KBTZNTKGFHORAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.43, ALogP 3.74, HBA 4, HBD 1, PSA 86.19, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: HYEBIIAQOZKAGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.36, ALogP 3.1, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc2c(c1)OCO2
InChIKey: LIXWAIBXXNRYRQ-QPJJXVBHSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.42, ALogP 5.05, HBA 5, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(OCC2CC2)c(OC)c1
InChIKey: UALYWCPVCVVTDL-VAWYXSNFSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.64, ALogP 7.29, HBA 7, HBD 0, PSA 63.22, QED 0.15
Compound (SMILES): CCOc1cc(OCC)c(C(=O)/C=C/c2cc(Br)c(OC)c(OC)c2)cc1OCC
InChIKey: ULLXGDLKJPYSIZ-MDZDMXLPSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 479.37, ALogP 5.56, HBA 6, HBD 0, PSA 63.22, QED 0.31
Compound (SMILES): Nc1cccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)c1
InChIKey: PJJBSBHRAIWQHB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 306.34, ALogP 1.55, HBA 4, HBD 2, PSA 100.7, QED 0.82
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: UKNQJRNNXSNVTM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 260.23, ALogP -0.04, HBA 5, HBD 2, PSA 126.61, QED 0.56
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: YLDIJUSAPVGQIH-ZEQRLZLVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 605.6, ALogP 1.68, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): COc1ccc(C2CCN(C(=O)OC(C)(C)C)C2)cc1OC1CCCC1
InChIKey: NWKASZAWLUVLME-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.48, ALogP 4.74, HBA 4, HBD 0, PSA 48, QED 0.78
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)O)cc1
InChIKey: YUAIKFXOTPNSNN-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 561.6, ALogP 2.23, HBA 8, HBD 5, PSA 182.05, QED 0.21
Compound (SMILES): COc1ccc(C2CCN(C(=O)OC(C)C)C2)cc1OC1CCCC1
InChIKey: YZYWOOSGMNBVOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 347.46, ALogP 4.35, HBA 4, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: UKOSFGICFAWANG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 333.43, ALogP 3.96, HBA 4, HBD 0, PSA 48, QED 0.82
Compound (SMILES): COc1ccc(COc2c(OC)cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1OC
InChIKey: BEMRFGULJPGXCL-CSKARUKUSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.57, ALogP 5.22, HBA 9, HBD 0, PSA 90.91, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)O)cc1CCn1cnc2c1NC=NCC2O
InChIKey: ZBZNQVAXYSPTJT-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.35, ALogP 1.62, HBA 6, HBD 3, PSA 99.74, QED 0.8
Compound (SMILES): O=C(O)c1cccc(CCn2cnc3c2NC=NCC3O)c1
InChIKey: NDZNCVGWUGOBIF-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.32, ALogP 1.31, HBA 6, HBD 3, PSA 99.74, QED 0.79
Compound (SMILES): N[C@H](CS)c1ccccc1
InChIKey: BYWNHDXZFZXBLV-MRVPVSSYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 153.25, ALogP 1.62, HBA 2, HBD 2, PSA 26.02, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: BPTSCIALBUNFAZ-ABCMRBOESA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.38, ALogP 1.4, HBA 5, HBD 1, PSA 83.91, QED 0.47
Compound (SMILES): N[C@H](CS)Cc1ccccc1
InChIKey: BUAPSNKVPWEGPA-VIFPVBQESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 167.28, ALogP 1.49, HBA 2, HBD 2, PSA 26.02, QED 0.66
Compound (SMILES): N[C@H](CS)CCc1ccccc1
InChIKey: OMEJZTIVCZZOPI-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 181.3, ALogP 1.88, HBA 2, HBD 2, PSA 26.02, QED 0.68
Compound (SMILES): Cc1nc(-c2ccc(C)s2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1
InChIKey: DODVNPBCMKADSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.41, ALogP 3.47, HBA 5, HBD 1, PSA 86.19, QED 0.78
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H](CCc2ccccc2)C[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: JMPGMUQINJBMCP-KKLWWLSJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 534.7, ALogP 6.11, HBA 3, HBD 2, PSA 64.01, QED 0.24
Compound (SMILES): N=C(N)c1cc(/C=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)ccc1F
InChIKey: NSYNZGISVSJCOQ-SDQBBNPISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 438.48, ALogP 3.08, HBA 4, HBD 4, PSA 139.13, QED 0.27
Compound (SMILES): Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1
InChIKey: CIUUIPMOFZIWIZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 266.1, ALogP 1.78, HBA 3, HBD 2, PSA 71.77, QED 0.83
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(CC(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2C(=O)OCc2ccccc2)c1
InChIKey: IPENVOPZUZLZMM-SMCANUKXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for inhibition of 50% of the cleavage of para-nitroanilide from MeO-Suc-Arg-Pro-Tyr-pNA.HCl by Prostate specific antigen PSA
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 547.61, ALogP 4.93, HBA 6, HBD 0, PSA 89.98, QED 0.21
Compound (SMILES): CNC/C=C(\c1cccnc1)c1cccc(Br)c1
InChIKey: JOZZDWYQTCJUMK-CHHVJCJISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.2, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.93
Compound (SMILES): O=C([O-])c1cccc(C#CCn2cnc3c2NC=NCC3O)c1.[Na+]
InChIKey: LLHPUCRVXXKWMP-UHFFFAOYSA-M
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 310.31, ALogP 1.12, HBA 6, HBD 3, PSA 99.74, QED 0.72
Compound (SMILES): C/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccncc1
InChIKey: HWDFSDKXGHRLJZ-NBVRZTHBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 317.41, ALogP 2.71, HBA 4, HBD 1, PSA 71.42, QED 0.7
Compound (SMILES): Cc1[nH]cnc1CCC(=O)N1CC(C)(C)c2ccccc21
InChIKey: SSQNUJKKRPIPQK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Tested for displacement of H-1 in rat brain by radioligand binding studies
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 283.37, ALogP 2.98, HBA 2, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): O=C(O)c1ccc(CCCn2cnc3c2NC=NCC3O)o1
InChIKey: NRDPRSLMLSVWIZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 304.31, ALogP 1.29, HBA 7, HBD 3, PSA 112.88, QED 0.77
Compound (SMILES): O=C(O)c1sccc1CCCn1cnc2c1NC=NCC2O
InChIKey: KRPCZGJSDHHRAA-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.37, ALogP 1.76, HBA 7, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)cs1
InChIKey: HLHDOBTYPKHHAZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 306.35, ALogP 1.37, HBA 7, HBD 3, PSA 99.74, QED 0.79
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: DOGRITFNUGZZKZ-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 548.69, ALogP 4.78, HBA 4, HBD 3, PSA 112.89, QED 0.25
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: WOVKOKXRLSYFEP-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 560.7, ALogP 5.14, HBA 5, HBD 4, PSA 124.5, QED 0.19
Compound (SMILES): COc1ccc(C2CCN(C(=O)C(N)=O)C2)cc1OC1CCCC1
InChIKey: CRNUKFLSKKAMRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.4, ALogP 1.82, HBA 4, HBD 1, PSA 81.86, QED 0.85
Compound (SMILES): COc1ccc(C2CCN(C(N)=O)C2)cc1OC1CCCC1
InChIKey: DXZXLXTURIDBSB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 304.39, ALogP 2.88, HBA 3, HBD 1, PSA 64.79, QED 0.93
Compound (SMILES): CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C(O)CCCCNC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: SWAHVGCGZLUBFY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.36, ALogP 1.11, HBA 4, HBD 4, PSA 115.73, QED 0.29
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: RXZNEEBIQUTRGK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against (-)-noradrenaline-induced contraction of rat thoracic aorta (Alpha-1D adrenergic receptor)
Measurement: Kd = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)NO
InChIKey: CFSPUGCLPSUAHO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 370.4, ALogP 1.55, HBA 4, HBD 4, PSA 115.73, QED 0.39
Compound (SMILES): O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: CAYCFGZWKLCWDQ-TWJOJJKGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 440.55, ALogP 4.06, HBA 3, HBD 3, PSA 81.25, QED 0.41
Compound (SMILES): O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1
InChIKey: FUDUYBXLEUOWMF-KZNAEPCWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 310.4, ALogP 2.27, HBA 2, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): COc1cc(-c2oc(C)nc2C2CCCCC2)ccc1S(N)(=O)=O
InChIKey: QXLJFFJGLWBCKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.44, ALogP 3.35, HBA 5, HBD 1, PSA 95.42, QED 0.91
Compound (SMILES): COc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1OC
InChIKey: SKROZJJONYEAQS-CSKARUKUSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.52, ALogP 5.35, HBA 7, HBD 0, PSA 63.22, QED 0.33
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3c2NC=NCC3O)o1
InChIKey: KGOSOHNEXZQBFQ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 276.25, ALogP 0.71, HBA 7, HBD 3, PSA 112.88, QED 0.76
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-SXGWCWSVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): N#Cc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: DFGJLUJLBXTMOK-WRVRXEDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 530.67, ALogP 5.55, HBA 4, HBD 2, PSA 93.59, QED 0.28
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cc(Br)c(OC)c(OC)c2)cc1OC
InChIKey: AJSLHXLYVCPHBJ-VOTSOKGWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.29, ALogP 4.39, HBA 6, HBD 0, PSA 63.22, QED 0.45
Compound (SMILES): COc1ccc(C2CCNC2)cc1OC1CCCC1
InChIKey: WIPHPWZXIKOWIF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 261.36, ALogP 3.09, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): COc1ccc(C2CCN(C#N)C2)cc1OC1CCCC1
InChIKey: SQENNXPQOSFSHC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 286.38, ALogP 3.29, HBA 4, HBD 0, PSA 45.49, QED 0.8
Compound (SMILES): COc1ccc(/C(=C/CN(C)C)c2cccnc2)cc1
InChIKey: JGLGPHHMDTVQBI-YVLHZVERSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 268.36, ALogP 3.08, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): O=C(O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: CBBKKJAZZMADEY-UPVQGACJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for inhibition of 50% of the cleavage of para-nitroanilide from MeO-Suc-Arg-Pro-Tyr-pNA.HCl by Prostate specific antigen PSA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.49, ALogP 2.97, HBA 6, HBD 2, PSA 138.28, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1
InChIKey: IKRNEOSZRFEACP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.36, ALogP 2.27, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: ONFGSVXSCSLFIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 410.45, ALogP 3.22, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(CC(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2COC(=O)c2ccccc2)c1
InChIKey: DKLMIORVOPOLPL-XZWHSSHBSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.61, ALogP 5.04, HBA 6, HBD 0, PSA 89.98, QED 0.2
Compound (SMILES): CN(C)c1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: YCPLKISWPRNWIS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.4, ALogP 5.48, HBA 4, HBD 1, PSA 53.92, QED 0.36
Compound (SMILES): O=c1c2ccccc2nc(CCc2c[nH]c3ccc(Br)cc23)n1-c1cccc(C(F)(F)F)c1
InChIKey: NSOVWKCOTHCCIF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 512.33, ALogP 6.43, HBA 3, HBD 1, PSA 50.68, QED 0.3
Compound (SMILES): CSc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: XJBQPLVDRXCKGC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 490.43, ALogP 6.14, HBA 4, HBD 1, PSA 50.68, QED 0.3
Compound (SMILES): CCc1cccc(-n2c(CC(C)c3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: CFYXMCWBLUMMPL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.41, ALogP 6.54, HBA 3, HBD 1, PSA 50.68, QED 0.31
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(N)c2)o1
InChIKey: IDLFBMFWDHHXSC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 335.43, ALogP 2.93, HBA 5, HBD 2, PSA 112.21, QED 0.84
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(O)c2)o1
InChIKey: HHLYGALSUTXDKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 336.41, ALogP 3.05, HBA 5, HBD 2, PSA 106.42, QED 0.9
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1
InChIKey: MIMJSJSRRDZIPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 338.4, ALogP 3.48, HBA 4, HBD 1, PSA 86.19, QED 0.93
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)cc(Br)c1OC
InChIKey: RYLAQTSVXWUJMC-ZHACJKMWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.38, ALogP 5.96, HBA 6, HBD 0, PSA 63.22, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC
InChIKey: WAUWIDFGIIVPBL-VOTSOKGWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.29, ALogP 4.39, HBA 6, HBD 0, PSA 63.22, QED 0.45
Compound (SMILES): COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1OC
InChIKey: SCTXAZWDQLAIOL-ZRDIBKRKSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.58, ALogP 6.51, HBA 7, HBD 0, PSA 63.22, QED 0.2
Compound (SMILES): COC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+]
InChIKey: GECLWPMCJVNKHU-ZDFSRXSCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.31, ALogP -0.1, HBA 7, HBD 1, PSA 110.21, QED 0.43
Compound (SMILES): CSc1ccc(/C(=C/CN(C)C)c2cccnc2)cc1
InChIKey: MKIFTDYWWAEAGE-YVLHZVERSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 284.43, ALogP 3.8, HBA 3, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CC(CNC(=O)C(CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: XTFIXWUUKYXPQI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 308.33, ALogP 0.58, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): CC(C)CC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: TXXKMCPWNCYHRN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for A+B stereoisomer)
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): N#Cc1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIKey: DIKLLMZRODYYHG-TWJOJJKGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.52, ALogP 4.2, HBA 3, HBD 2, PSA 76.36, QED 0.57
Compound (SMILES): COc1ccc(C(=O)O)cc1CCn1cnc2c1NC=NCC2O
InChIKey: ASEYGGGSZBDRTA-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 330.34, ALogP 1.32, HBA 7, HBD 3, PSA 108.97, QED 0.76
Compound (SMILES): Cc1c(NCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12
InChIKey: MKOYTAPWWOTATD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 452.47, ALogP 1.76, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(O)ccc3O)[nH]c2n(CCC)c1=O
InChIKey: DLDHUFPWURKGLI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 344.37, ALogP 1.78, HBA 7, HBD 3, PSA 113.14, QED 0.61
Compound (SMILES): Nc1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: JZUOZVFRPLKQLG-UBFVSLLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.54, ALogP 3.77, HBA 3, HBD 3, PSA 78.59, QED 0.51
Compound (SMILES): NC(=O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIKey: BYUFDGDDUGMMBF-UBFVSLLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.54, ALogP 3.42, HBA 3, HBD 3, PSA 95.66, QED 0.48
Compound (SMILES): CC(N)[PH](=O)O
InChIKey: TVKUNRSARHGLNB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 109.06, ALogP -0.24, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: LEKZXRMIXMQSLA-UBFVSLLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 443.55, ALogP 3.28, HBA 3, HBD 3, PSA 95.66, QED 0.5
Compound (SMILES): N#Cc1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: KVIQOVBLAYGLMI-TWJOJJKGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.53, ALogP 4.06, HBA 3, HBD 2, PSA 76.36, QED 0.6